id	sid	tid	token	lemma	pos
eurjchem-2340	1	1	a	a	DET
eurjchem-2340	1	2	corrected	correct	VERB
eurjchem-2340	1	3	benzene	benzene	NOUN
eurjchem-2340	1	4	nitration	nitration	NOUN
eurjchem-2340	1	5	three	three	NUM
eurjchem-2340	1	6	-	-	PUNCT
eurjchem-2340	1	7	step	step	NOUN
eurjchem-2340	1	8	mechanism	mechanism	NOUN
eurjchem-2340	1	9	derived	derive	VERB
eurjchem-2340	1	10	by	by	ADP
eurjchem-2340	1	11	dft	dft	PROPN
eurjchem-2340	1	12	calculation	calculation	NOUN
eurjchem-2340	1	13	and	and	CCONJ
eurjchem-2340	1	14	mo	mo	PROPN
eurjchem-2340	1	15	theory	theory	PROPN
eurjchem-2340	1	16	european	european	PROPN
eurjchem-2340	1	17	journal	journal	PROPN
eurjchem-2340	1	18	of	of	ADP
eurjchem-2340	1	19	chemistry	chemistry	NOUN
eurjchem-2340	1	20	14	14	NUM
eurjchem-2340	1	21	(	(	PUNCT
eurjchem-2340	1	22	1	1	NUM
eurjchem-2340	1	23	)	)	PUNCT
eurjchem-2340	1	24	(	(	PUNCT
eurjchem-2340	1	25	2023	2023	NUM
eurjchem-2340	1	26	)	)	PUNCT
eurjchem-2340	1	27	39	39	NUM
eurjchem-2340	1	28	-	-	SYM
eurjchem-2340	1	29	52	52	NUM
eurjchem-2340	1	30	european	european	ADJ
eurjchem-2340	1	31	journal	journal	NOUN
eurjchem-2340	1	32	of	of	ADP
eurjchem-2340	1	33	chemistry	chemistry	NOUN
eurjchem-2340	1	34	issn	issn	VERB
eurjchem-2340	1	35	2153	2153	NUM
eurjchem-2340	1	36	-	-	SYM
eurjchem-2340	1	37	2249	2249	NUM
eurjchem-2340	1	38	(	(	PUNCT
eurjchem-2340	1	39	print	print	NOUN
eurjchem-2340	1	40	)	)	PUNCT
eurjchem-2340	1	41	/	/	PUNCT
eurjchem-2340	1	42	issn	issn	PROPN
eurjchem-2340	1	43	2153	2153	NUM
eurjchem-2340	1	44	-	-	SYM
eurjchem-2340	1	45	2257	2257	NUM
eurjchem-2340	1	46	(	(	PUNCT
eurjchem-2340	1	47	online	online	ADJ
eurjchem-2340	1	48	)	)	PUNCT
eurjchem-2340	1	49	–	–	PUNCT
eurjchem-2340	2	1	copyright	copyright	NOUN
eurjchem-2340	2	2	©	©	PROPN
eurjchem-2340	2	3	2023	2023	NUM
eurjchem-2340	2	4	the	the	DET
eurjchem-2340	2	5	authors	author	NOUN
eurjchem-2340	2	6	–	–	PUNCT
eurjchem-2340	2	7	atlanta	atlanta	PROPN
eurjchem-2340	2	8	publishing	publishing	PROPN
eurjchem-2340	2	9	house	house	PROPN
eurjchem-2340	2	10	llc	llc	PROPN
eurjchem-2340	2	11	–	–	PUNCT
eurjchem-2340	2	12	printed	print	VERB
eurjchem-2340	2	13	in	in	ADP
eurjchem-2340	2	14	the	the	DET
eurjchem-2340	2	15	usa	usa	PROPN
eurjchem-2340	2	16	.	.	PUNCT
eurjchem-2340	3	1	this	this	DET
eurjchem-2340	3	2	work	work	NOUN
eurjchem-2340	3	3	is	be	AUX
eurjchem-2340	3	4	published	publish	VERB
eurjchem-2340	3	5	and	and	CCONJ
eurjchem-2340	3	6	licensed	license	VERB
eurjchem-2340	3	7	by	by	ADP
eurjchem-2340	3	8	atlanta	atlanta	PROPN
eurjchem-2340	3	9	publishing	publishing	PROPN
eurjchem-2340	3	10	house	house	PROPN
eurjchem-2340	3	11	llc	llc	PROPN
eurjchem-2340	3	12	–	–	PUNCT
eurjchem-2340	3	13	cc	cc	PROPN
eurjchem-2340	3	14	by	by	ADP
eurjchem-2340	3	15	nc	nc	PROPN
eurjchem-2340	3	16	–	–	PUNCT
eurjchem-2340	3	17	some	some	DET
eurjchem-2340	3	18	rights	right	NOUN
eurjchem-2340	3	19	reserved	reserve	VERB
eurjchem-2340	3	20	.	.	PUNCT
eurjchem-2340	4	1	https://dx.doi.org/10.5155/eurjchem.14.1.39-52.2340	https://dx.doi.org/10.5155/eurjchem.14.1.39-52.2340	PROPN
eurjchem-2340	4	2	european	european	PROPN
eurjchem-2340	4	3	journal	journal	PROPN
eurjchem-2340	4	4	of	of	ADP
eurjchem-2340	4	5	chemistry	chemistry	NOUN
eurjchem-2340	4	6	view	view	NOUN
eurjchem-2340	4	7	journal	journal	PROPN
eurjchem-2340	4	8	online	online	PROPN
eurjchem-2340	4	9	view	view	NOUN
eurjchem-2340	4	10	article	article	NOUN
eurjchem-2340	4	11	online	online	ADV
eurjchem-2340	4	12	a	a	DET
eurjchem-2340	4	13	corrected	correct	VERB
eurjchem-2340	4	14	benzene	benzene	NOUN
eurjchem-2340	4	15	nitration	nitration	NOUN
eurjchem-2340	4	16	three	three	NUM
eurjchem-2340	4	17	-	-	PUNCT
eurjchem-2340	4	18	step	step	NOUN
eurjchem-2340	4	19	mechanism	mechanism	NOUN
eurjchem-2340	4	20	derived	derive	VERB
eurjchem-2340	4	21	by	by	ADP
eurjchem-2340	4	22	dft	dft	PROPN
eurjchem-2340	4	23	calculation	calculation	NOUN
eurjchem-2340	4	24	and	and	CCONJ
eurjchem-2340	4	25	mo	mo	PROPN
eurjchem-2340	4	26	theory	theory	PROPN
eurjchem-2340	4	27	hongchang	hongchang	PROPN
eurjchem-2340	4	28	shi	shi	PROPN
eurjchem-2340	4	29	*	*	PUNCT
eurjchem-2340	4	30	department	department	PROPN
eurjchem-2340	4	31	of	of	ADP
eurjchem-2340	4	32	chemistry	chemistry	PROPN
eurjchem-2340	4	33	,	,	PUNCT
eurjchem-2340	4	34	tsinghua	tsinghua	PROPN
eurjchem-2340	4	35	university	university	PROPN
eurjchem-2340	4	36	,	,	PUNCT
eurjchem-2340	4	37	beijing	beijing	PROPN
eurjchem-2340	4	38	100084	100084	NUM
eurjchem-2340	4	39	,	,	PUNCT
eurjchem-2340	4	40	china	china	PROPN
eurjchem-2340	4	41	*	*	PUNCT
eurjchem-2340	4	42	corresponding	correspond	VERB
eurjchem-2340	4	43	author	author	NOUN
eurjchem-2340	4	44	at	at	ADP
eurjchem-2340	4	45	:	:	PUNCT
eurjchem-2340	4	46	department	department	NOUN
eurjchem-2340	4	47	of	of	ADP
eurjchem-2340	4	48	chemistry	chemistry	PROPN
eurjchem-2340	4	49	,	,	PUNCT
eurjchem-2340	4	50	tsinghua	tsinghua	PROPN
eurjchem-2340	4	51	university	university	PROPN
eurjchem-2340	4	52	,	,	PUNCT
eurjchem-2340	4	53	beijing	beijing	PROPN
eurjchem-2340	4	54	100084	100084	NUM
eurjchem-2340	4	55	,	,	PUNCT
eurjchem-2340	4	56	china	china	PROPN
eurjchem-2340	4	57	.	.	PUNCT
eurjchem-2340	5	1	e	e	X
eurjchem-2340	5	2	-	-	NOUN
eurjchem-2340	5	3	mail	mail	NOUN
eurjchem-2340	5	4	:	:	PUNCT
eurjchem-2340	5	5	shihc@mail.tsinghua.edu.cn	shihc@mail.tsinghua.edu.cn	NOUN
eurjchem-2340	5	6	(	(	PUNCT
eurjchem-2340	5	7	h.	h.	PROPN
eurjchem-2340	5	8	shi	shi	PROPN
eurjchem-2340	5	9	)	)	PUNCT
eurjchem-2340	5	10	.	.	PUNCT
eurjchem-2340	6	1	10.5155	10.5155	NUM
eurjchem-2340	6	2	/	/	SYM
eurjchem-2340	6	3	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	6	4	-	-	ADJ
eurjchem-2340	6	5	52.2340	52.2340	NUM
eurjchem-2340	6	6	received	receive	VERB
eurjchem-2340	6	7	:	:	PUNCT
eurjchem-2340	6	8	24	24	NUM
eurjchem-2340	6	9	august	august	PROPN
eurjchem-2340	6	10	2022	2022	NUM
eurjchem-2340	6	11	received	receive	VERB
eurjchem-2340	6	12	in	in	ADP
eurjchem-2340	6	13	revised	revise	VERB
eurjchem-2340	6	14	form	form	NOUN
eurjchem-2340	6	15	:	:	PUNCT
eurjchem-2340	6	16	26	26	NUM
eurjchem-2340	6	17	september	september	PROPN
eurjchem-2340	6	18	2022	2022	NUM
eurjchem-2340	6	19	accepted	accept	VERB
eurjchem-2340	6	20	:	:	PUNCT
eurjchem-2340	6	21	02	02	NUM
eurjchem-2340	6	22	november	november	PROPN
eurjchem-2340	6	23	2022	2022	NUM
eurjchem-2340	6	24	published	publish	VERB
eurjchem-2340	6	25	online	online	ADV
eurjchem-2340	6	26	:	:	PUNCT
eurjchem-2340	6	27	31	31	NUM
eurjchem-2340	6	28	march	march	NOUN
eurjchem-2340	6	29	2023	2023	NUM
eurjchem-2340	6	30	printed	print	VERB
eurjchem-2340	6	31	:	:	PUNCT
eurjchem-2340	6	32	31	31	NUM
eurjchem-2340	6	33	march	march	PROPN
eurjchem-2340	6	34	2023	2023	NUM
eurjchem-2340	6	35	density	density	NOUN
eurjchem-2340	6	36	-	-	PUNCT
eurjchem-2340	6	37	functional	functional	ADJ
eurjchem-2340	6	38	theory	theory	NOUN
eurjchem-2340	6	39	(	(	PUNCT
eurjchem-2340	6	40	dft	dft	NOUN
eurjchem-2340	6	41	)	)	PUNCT
eurjchem-2340	6	42	calculations	calculation	NOUN
eurjchem-2340	6	43	at	at	ADP
eurjchem-2340	6	44	the	the	DET
eurjchem-2340	6	45	lc	lc	PROPN
eurjchem-2340	6	46	-	-	PUNCT
eurjchem-2340	6	47	whpbe/6	whpbe/6	PROPN
eurjchem-2340	6	48	-	-	PUNCT
eurjchem-2340	6	49	311++g(d	311++g(d	PROPN
eurjchem-2340	6	50	,	,	PUNCT
eurjchem-2340	6	51	p	p	NOUN
eurjchem-2340	6	52	)	)	PUNCT
eurjchem-2340	6	53	level	level	NOUN
eurjchem-2340	6	54	found	find	VERB
eurjchem-2340	6	55	that	that	SCONJ
eurjchem-2340	6	56	the	the	DET
eurjchem-2340	6	57	textbook	textbook	NOUN
eurjchem-2340	6	58	three	three	NUM
eurjchem-2340	6	59	-	-	PUNCT
eurjchem-2340	6	60	step	step	NOUN
eurjchem-2340	6	61	nitration	nitration	NOUN
eurjchem-2340	6	62	mechanism	mechanism	NOUN
eurjchem-2340	6	63	of	of	ADP
eurjchem-2340	6	64	benzene	benzene	NOUN
eurjchem-2340	6	65	in	in	ADP
eurjchem-2340	6	66	mixed	mixed	ADJ
eurjchem-2340	6	67	acids	acid	NOUN
eurjchem-2340	6	68	was	be	AUX
eurjchem-2340	6	69	seriously	seriously	ADV
eurjchem-2340	6	70	wrong	wrong	ADJ
eurjchem-2340	6	71	.	.	PUNCT
eurjchem-2340	7	1	step	step	NOUN
eurjchem-2340	7	2	1	1	NUM
eurjchem-2340	7	3	of	of	ADP
eurjchem-2340	7	4	generating	generate	VERB
eurjchem-2340	7	5	nitronium	nitronium	NOUN
eurjchem-2340	7	6	ion	ion	NOUN
eurjchem-2340	7	7	(	(	PUNCT
eurjchem-2340	7	8	no2	no2	NOUN
eurjchem-2340	7	9	+	+	NOUN
eurjchem-2340	7	10	)	)	PUNCT
eurjchem-2340	7	11	is	be	AUX
eurjchem-2340	7	12	not	not	PART
eurjchem-2340	7	13	spontaneous	spontaneous	ADJ
eurjchem-2340	7	14	,	,	PUNCT
eurjchem-2340	7	15	the	the	DET
eurjchem-2340	7	16	no2	no2	NOUN
eurjchem-2340	7	17	+	+	CCONJ
eurjchem-2340	7	18	is	be	AUX
eurjchem-2340	7	19	generated	generate	VERB
eurjchem-2340	7	20	by	by	ADP
eurjchem-2340	7	21	lewis	lewis	PROPN
eurjchem-2340	7	22	collision	collision	PROPN
eurjchem-2340	7	23	,	,	PUNCT
eurjchem-2340	7	24	and	and	CCONJ
eurjchem-2340	7	25	needs	need	VERB
eurjchem-2340	7	26	to	to	PART
eurjchem-2340	7	27	overcome	overcome	VERB
eurjchem-2340	7	28	a	a	DET
eurjchem-2340	7	29	barrier	barrier	NOUN
eurjchem-2340	7	30	ea	ea	NOUN
eurjchem-2340	7	31	=	=	SYM
eurjchem-2340	7	32	18	18	NUM
eurjchem-2340	7	33	or	or	CCONJ
eurjchem-2340	7	34	22	22	NUM
eurjchem-2340	7	35	kcal	kcal	NOUN
eurjchem-2340	7	36	/	/	SYM
eurjchem-2340	7	37	mol	mol	NOUN
eurjchem-2340	7	38	in	in	ADP
eurjchem-2340	7	39	mixed	mixed	ADJ
eurjchem-2340	7	40	acid	acid	NOUN
eurjchem-2340	7	41	or	or	CCONJ
eurjchem-2340	7	42	in	in	ADP
eurjchem-2340	7	43	nitric	nitric	ADJ
eurjchem-2340	7	44	acid	acid	NOUN
eurjchem-2340	7	45	.	.	PUNCT
eurjchem-2340	8	1	obtaining	obtain	VERB
eurjchem-2340	8	2	the	the	DET
eurjchem-2340	8	3	ea	ea	NOUN
eurjchem-2340	8	4	of	of	ADP
eurjchem-2340	8	5	the	the	DET
eurjchem-2340	8	6	lewis	lewis	PROPN
eurjchem-2340	8	7	collision	collision	NOUN
eurjchem-2340	8	8	by	by	ADP
eurjchem-2340	8	9	quantum	quantum	ADJ
eurjchem-2340	8	10	chemical	chemical	NOUN
eurjchem-2340	8	11	calculations	calculation	NOUN
eurjchem-2340	8	12	is	be	AUX
eurjchem-2340	8	13	a	a	DET
eurjchem-2340	8	14	highlight	highlight	NOUN
eurjchem-2340	8	15	of	of	ADP
eurjchem-2340	8	16	the	the	DET
eurjchem-2340	8	17	study	study	NOUN
eurjchem-2340	8	18	.	.	PUNCT
eurjchem-2340	9	1	the	the	DET
eurjchem-2340	9	2	reaction	reaction	NOUN
eurjchem-2340	9	3	system	system	NOUN
eurjchem-2340	9	4	(	(	PUNCT
eurjchem-2340	9	5	no2	no2	NOUN
eurjchem-2340	9	6	+	+	X
eurjchem-2340	9	7	+	+	NUM
eurjchem-2340	9	8	h2o	h2o	NOUN
eurjchem-2340	9	9	)	)	PUNCT
eurjchem-2340	9	10	+	+	CCONJ
eurjchem-2340	9	11	hso4	hso4	PROPN
eurjchem-2340	9	12	⎺	⎺	PROPN
eurjchem-2340	9	13	or	or	CCONJ
eurjchem-2340	9	14	+	+	NUM
eurjchem-2340	9	15	no3	no3	NOUN
eurjchem-2340	9	16	⎺	⎺	PROPN
eurjchem-2340	9	17	or	or	CCONJ
eurjchem-2340	9	18	+	+	NUM
eurjchem-2340	9	19	nh2o	nh2o	NOUN
eurjchem-2340	9	20	(	(	PUNCT
eurjchem-2340	9	21	n	n	CCONJ
eurjchem-2340	9	22	≥	≥	NOUN
eurjchem-2340	9	23	1	1	NUM
eurjchem-2340	9	24	)	)	PUNCT
eurjchem-2340	9	25	can	can	AUX
eurjchem-2340	9	26	make	make	VERB
eurjchem-2340	9	27	no2	no2	NOUN
eurjchem-2340	9	28	+	+	CCONJ
eurjchem-2340	9	29	spontaneously	spontaneously	ADV
eurjchem-2340	9	30	change	change	NOUN
eurjchem-2340	9	31	to	to	PART
eurjchem-2340	9	32	hno3	hno3	VERB
eurjchem-2340	9	33	through	through	ADP
eurjchem-2340	9	34	a	a	DET
eurjchem-2340	9	35	poly(≥3)-molecular	poly(≥3)-molecular	ADJ
eurjchem-2340	9	36	acidification	acidification	NOUN
eurjchem-2340	9	37	.	.	PUNCT
eurjchem-2340	10	1	sulfuric	sulfuric	ADJ
eurjchem-2340	10	2	acid	acid	PROPN
eurjchem-2340	10	3	can	can	AUX
eurjchem-2340	10	4	greatly	greatly	ADV
eurjchem-2340	10	5	reduce	reduce	VERB
eurjchem-2340	10	6	[	[	PRON
eurjchem-2340	10	7	h2o	h2o	X
eurjchem-2340	10	8	]	]	PUNCT
eurjchem-2340	10	9	and	and	CCONJ
eurjchem-2340	10	10	increase	increase	VERB
eurjchem-2340	10	11	[	[	X
eurjchem-2340	10	12	no2	no2	NOUN
eurjchem-2340	10	13	+	+	NOUN
eurjchem-2340	10	14	]	]	X
eurjchem-2340	10	15	.	.	PUNCT
eurjchem-2340	11	1	therefore	therefore	ADV
eurjchem-2340	11	2	,	,	PUNCT
eurjchem-2340	11	3	the	the	DET
eurjchem-2340	11	4	nitration	nitration	NOUN
eurjchem-2340	11	5	rate	rate	NOUN
eurjchem-2340	11	6	in	in	ADP
eurjchem-2340	11	7	mixed	mixed	ADJ
eurjchem-2340	11	8	acid	acid	NOUN
eurjchem-2340	11	9	is	be	AUX
eurjchem-2340	11	10	much	much	ADV
eurjchem-2340	11	11	faster	fast	ADJ
eurjchem-2340	11	12	than	than	ADP
eurjchem-2340	11	13	that	that	PRON
eurjchem-2340	11	14	in	in	ADP
eurjchem-2340	11	15	nitric	nitric	ADJ
eurjchem-2340	11	16	acid	acid	NOUN
eurjchem-2340	11	17	.	.	PUNCT
eurjchem-2340	12	1	step	step	NOUN
eurjchem-2340	12	2	2	2	NUM
eurjchem-2340	12	3	,	,	PUNCT
eurjchem-2340	12	4	c6h6	c6h6	VERB
eurjchem-2340	12	5	+	+	CCONJ
eurjchem-2340	12	6	no2	no2	NOUN
eurjchem-2340	12	7	+	+	PROPN
eurjchem-2340	12	8	,	,	PUNCT
eurjchem-2340	12	9	is	be	AUX
eurjchem-2340	12	10	an	an	DET
eurjchem-2340	12	11	electrophilic	electrophilic	ADJ
eurjchem-2340	12	12	addition	addition	NOUN
eurjchem-2340	12	13	,	,	PUNCT
eurjchem-2340	12	14	follows	follow	VERB
eurjchem-2340	12	15	the	the	DET
eurjchem-2340	12	16	transition	transition	NOUN
eurjchem-2340	12	17	state	state	NOUN
eurjchem-2340	12	18	theory	theory	NOUN
eurjchem-2340	12	19	,	,	PUNCT
eurjchem-2340	12	20	and	and	CCONJ
eurjchem-2340	12	21	needs	need	VERB
eurjchem-2340	12	22	to	to	PART
eurjchem-2340	12	23	overcome	overcome	VERB
eurjchem-2340	12	24	a	a	DET
eurjchem-2340	12	25	low	low	ADJ
eurjchem-2340	12	26	barrier	barrier	NOUN
eurjchem-2340	12	27	,	,	PUNCT
eurjchem-2340	12	28	δe	δe	ADP
eurjchem-2340	12	29	*	*	NOUN
eurjchem-2340	12	30	=	=	SYM
eurjchem-2340	12	31	7	7	NUM
eurjchem-2340	12	32	kcal	kcal	NOUN
eurjchem-2340	12	33	/	/	SYM
eurjchem-2340	12	34	mol	mol	PROPN
eurjchem-2340	12	35	.	.	PUNCT
eurjchem-2340	13	1	the	the	DET
eurjchem-2340	13	2	product	product	NOUN
eurjchem-2340	13	3	of	of	ADP
eurjchem-2340	13	4	step	step	NOUN
eurjchem-2340	13	5	2	2	NUM
eurjchem-2340	13	6	is	be	AUX
eurjchem-2340	13	7	the	the	DET
eurjchem-2340	13	8	σ	σ	NOUN
eurjchem-2340	13	9	-	-	PUNCT
eurjchem-2340	13	10	complex	complex	ADJ
eurjchem-2340	13	11	c6h6	c6h6	NOUN
eurjchem-2340	13	12	-	-	NOUN
eurjchem-2340	13	13	no2	no2	NOUN
eurjchem-2340	13	14	+	+	NOUN
eurjchem-2340	13	15	.	.	PUNCT
eurjchem-2340	14	1	the	the	DET
eurjchem-2340	14	2	essence	essence	NOUN
eurjchem-2340	14	3	of	of	ADP
eurjchem-2340	14	4	the	the	DET
eurjchem-2340	14	5	electrophilic	electrophilic	ADJ
eurjchem-2340	14	6	addition	addition	NOUN
eurjchem-2340	14	7	is	be	AUX
eurjchem-2340	14	8	the	the	DET
eurjchem-2340	14	9	transfer	transfer	NOUN
eurjchem-2340	14	10	of	of	ADP
eurjchem-2340	14	11	homo-1	homo-1	PROPN
eurjchem-2340	14	12	electrons	electron	NOUN
eurjchem-2340	14	13	of	of	ADP
eurjchem-2340	14	14	c6h6	c6h6	NOUN
eurjchem-2340	14	15	to	to	ADP
eurjchem-2340	14	16	lumo	lumo	NOUN
eurjchem-2340	14	17	of	of	ADP
eurjchem-2340	14	18	no2	no2	NOUN
eurjchem-2340	14	19	+	+	PROPN
eurjchem-2340	14	20	.	.	PUNCT
eurjchem-2340	15	1	step	step	NOUN
eurjchem-2340	15	2	3	3	NUM
eurjchem-2340	15	3	is	be	AUX
eurjchem-2340	15	4	a	a	DET
eurjchem-2340	15	5	spontaneous	spontaneous	ADJ
eurjchem-2340	15	6	lewis	lewis	PROPN
eurjchem-2340	15	7	acid	acid	NOUN
eurjchem-2340	15	8	-	-	PUNCT
eurjchem-2340	15	9	base	base	NOUN
eurjchem-2340	15	10	neutralization	neutralization	NOUN
eurjchem-2340	15	11	without	without	ADP
eurjchem-2340	15	12	any	any	DET
eurjchem-2340	15	13	barrier	barrier	NOUN
eurjchem-2340	15	14	,	,	PUNCT
eurjchem-2340	15	15	and	and	CCONJ
eurjchem-2340	15	16	generates	generate	VERB
eurjchem-2340	15	17	the	the	DET
eurjchem-2340	15	18	target	target	NOUN
eurjchem-2340	15	19	product	product	NOUN
eurjchem-2340	15	20	nitrobenzene	nitrobenzene	PROPN
eurjchem-2340	15	21	c6h5no2	c6h5no2	PROPN
eurjchem-2340	15	22	.	.	PUNCT
eurjchem-2340	16	1	no2	no2	PROPN
eurjchem-2340	16	2	+	+	CCONJ
eurjchem-2340	16	3	and	and	CCONJ
eurjchem-2340	16	4	σ	σ	NOUN
eurjchem-2340	16	5	-	-	PUNCT
eurjchem-2340	16	6	complex	complex	NOUN
eurjchem-2340	16	7	are	be	AUX
eurjchem-2340	16	8	the	the	DET
eurjchem-2340	16	9	two	two	NUM
eurjchem-2340	16	10	active	active	ADJ
eurjchem-2340	16	11	intermediates	intermediate	NOUN
eurjchem-2340	16	12	in	in	ADP
eurjchem-2340	16	13	nitration	nitration	NOUN
eurjchem-2340	16	14	.	.	PUNCT
eurjchem-2340	17	1	the	the	DET
eurjchem-2340	17	2	benzene	benzene	PROPN
eurjchem-2340	17	3	nitration	nitration	NOUN
eurjchem-2340	17	4	rate	rate	NOUN
eurjchem-2340	17	5	control	control	NOUN
eurjchem-2340	17	6	step	step	NOUN
eurjchem-2340	17	7	is	be	AUX
eurjchem-2340	17	8	not	not	PART
eurjchem-2340	17	9	step	step	NOUN
eurjchem-2340	17	10	2	2	NUM
eurjchem-2340	17	11	of	of	ADP
eurjchem-2340	17	12	generating	generate	VERB
eurjchem-2340	17	13	σ	σ	NOUN
eurjchem-2340	17	14	-	-	PUNCT
eurjchem-2340	17	15	complex	complex	NOUN
eurjchem-2340	17	16	,	,	PUNCT
eurjchem-2340	17	17	but	but	CCONJ
eurjchem-2340	17	18	is	be	AUX
eurjchem-2340	17	19	step	step	NOUN
eurjchem-2340	17	20	1	1	NUM
eurjchem-2340	17	21	to	to	PART
eurjchem-2340	17	22	generate	generate	VERB
eurjchem-2340	17	23	no2	no2	NOUN
eurjchem-2340	17	24	+	+	PROPN
eurjchem-2340	17	25	.	.	PUNCT
eurjchem-2340	18	1	the	the	DET
eurjchem-2340	18	2	dft	dft	PROPN
eurjchem-2340	18	3	calculation	calculation	NOUN
eurjchem-2340	18	4	obtains	obtain	VERB
eurjchem-2340	18	5	the	the	DET
eurjchem-2340	18	6	barriers	barrier	NOUN
eurjchem-2340	18	7	ea	ea	ADV
eurjchem-2340	18	8	and	and	CCONJ
eurjchem-2340	18	9	δe	δe	NOUN
eurjchem-2340	18	10	*	*	NOUN
eurjchem-2340	18	11	,	,	PUNCT
eurjchem-2340	18	12	the	the	DET
eurjchem-2340	18	13	reaction	reaction	NOUN
eurjchem-2340	18	14	heats	heat	VERB
eurjchem-2340	18	15	δhσ	δhσ	NOUN
eurjchem-2340	18	16	and	and	CCONJ
eurjchem-2340	18	17	δhp	δhp	VERB
eurjchem-2340	18	18	of	of	ADP
eurjchem-2340	18	19	each	each	DET
eurjchem-2340	18	20	step	step	NOUN
eurjchem-2340	18	21	of	of	ADP
eurjchem-2340	18	22	the	the	DET
eurjchem-2340	18	23	nitration	nitration	NOUN
eurjchem-2340	18	24	,	,	PUNCT
eurjchem-2340	18	25	resulting	result	VERB
eurjchem-2340	18	26	in	in	ADP
eurjchem-2340	18	27	the	the	DET
eurjchem-2340	18	28	total	total	ADJ
eurjchem-2340	18	29	nitration	nitration	NOUN
eurjchem-2340	18	30	reaction	reaction	NOUN
eurjchem-2340	18	31	heat	heat	NOUN
eurjchem-2340	18	32	δh	δh	ADP
eurjchem-2340	18	33	=	=	SYM
eurjchem-2340	18	34	-35	-35	PROPN
eurjchem-2340	18	35	kcal	kcal	PROPN
eurjchem-2340	18	36	/	/	SYM
eurjchem-2340	18	37	mol	mol	PROPN
eurjchem-2340	18	38	.	.	PUNCT
eurjchem-2340	19	1	it	it	PRON
eurjchem-2340	19	2	is	be	AUX
eurjchem-2340	19	3	consistent	consistent	ADJ
eurjchem-2340	19	4	with	with	ADP
eurjchem-2340	19	5	the	the	DET
eurjchem-2340	19	6	experimental	experimental	ADJ
eurjchem-2340	19	7	δh	δh	NOUN
eurjchem-2340	19	8	=	=	SYM
eurjchem-2340	19	9	-34	-34	PUNCT
eurjchem-2340	19	10	kcal	kcal	PROPN
eurjchem-2340	19	11	/	/	SYM
eurjchem-2340	19	12	mol	mol	PROPN
eurjchem-2340	19	13	.	.	PROPN
eurjchem-2340	20	1	based	base	VERB
eurjchem-2340	20	2	on	on	ADP
eurjchem-2340	20	3	the	the	DET
eurjchem-2340	20	4	results	result	NOUN
eurjchem-2340	20	5	,	,	PUNCT
eurjchem-2340	20	6	a	a	DET
eurjchem-2340	20	7	corrected	correct	VERB
eurjchem-2340	20	8	benzene	benzene	NOUN
eurjchem-2340	20	9	nitration	nitration	NOUN
eurjchem-2340	20	10	three	three	NUM
eurjchem-2340	20	11	-	-	PUNCT
eurjchem-2340	20	12	step	step	NOUN
eurjchem-2340	20	13	mechanism	mechanism	NOUN
eurjchem-2340	20	14	proposed	propose	VERB
eurjchem-2340	20	15	.	.	PUNCT
eurjchem-2340	21	1	nitration	nitration	PROPN
eurjchem-2340	21	2	σ	σ	PROPN
eurjchem-2340	21	3	-	-	PUNCT
eurjchem-2340	21	4	complex	complex	ADJ
eurjchem-2340	21	5	lc	lc	NOUN
eurjchem-2340	21	6	-	-	PUNCT
eurjchem-2340	21	7	whpbe	whpbe	NOUN
eurjchem-2340	21	8	mixed	mixed	ADJ
eurjchem-2340	21	9	acid	acid	NOUN
eurjchem-2340	21	10	nitronium	nitronium	NOUN
eurjchem-2340	21	11	ion	ion	NOUN
eurjchem-2340	21	12	dft	dft	NOUN
eurjchem-2340	21	13	calculation	calculation	NOUN
eurjchem-2340	21	14	cite	cite	VERB
eurjchem-2340	21	15	this	this	PRON
eurjchem-2340	21	16	:	:	PUNCT
eurjchem-2340	21	17	eur	eur	PROPN
eurjchem-2340	21	18	.	.	PUNCT
eurjchem-2340	22	1	j.	j.	PROPN
eurjchem-2340	22	2	chem	chem	PROPN
eurjchem-2340	22	3	.	.	PUNCT
eurjchem-2340	23	1	2023	2023	NUM
eurjchem-2340	23	2	,	,	PUNCT
eurjchem-2340	23	3	14(1	14(1	NUM
eurjchem-2340	23	4	)	)	PUNCT
eurjchem-2340	23	5	,	,	PUNCT
eurjchem-2340	23	6	39	39	NUM
eurjchem-2340	23	7	-	-	SYM
eurjchem-2340	23	8	52	52	NUM
eurjchem-2340	23	9	journal	journal	NOUN
eurjchem-2340	23	10	website	website	NOUN
eurjchem-2340	23	11	:	:	PUNCT
eurjchem-2340	23	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2340	23	13	1	1	X
eurjchem-2340	23	14	.	.	X
eurjchem-2340	23	15	introduction	introduction	NOUN
eurjchem-2340	23	16	the	the	DET
eurjchem-2340	23	17	nitration	nitration	NOUN
eurjchem-2340	23	18	of	of	ADP
eurjchem-2340	23	19	benzene	benzene	NOUN
eurjchem-2340	23	20	in	in	ADP
eurjchem-2340	23	21	mixed	mixed	ADJ
eurjchem-2340	23	22	acid	acid	NOUN
eurjchem-2340	23	23	is	be	AUX
eurjchem-2340	23	24	an	an	DET
eurjchem-2340	23	25	important	important	ADJ
eurjchem-2340	23	26	reaction	reaction	NOUN
eurjchem-2340	23	27	in	in	ADP
eurjchem-2340	23	28	the	the	DET
eurjchem-2340	23	29	electrophilic	electrophilic	ADJ
eurjchem-2340	23	30	substitution	substitution	NOUN
eurjchem-2340	23	31	of	of	ADP
eurjchem-2340	23	32	aromatics	aromatic	NOUN
eurjchem-2340	23	33	,	,	PUNCT
eurjchem-2340	23	34	and	and	CCONJ
eurjchem-2340	23	35	thus	thus	ADV
eurjchem-2340	23	36	it	it	PRON
eurjchem-2340	23	37	is	be	AUX
eurjchem-2340	23	38	always	always	ADV
eurjchem-2340	23	39	an	an	DET
eurjchem-2340	23	40	indispensable	indispensable	ADJ
eurjchem-2340	23	41	content	content	NOUN
eurjchem-2340	23	42	in	in	ADP
eurjchem-2340	23	43	the	the	DET
eurjchem-2340	23	44	authoritative	authoritative	ADJ
eurjchem-2340	23	45	general	general	ADJ
eurjchem-2340	23	46	or	or	CCONJ
eurjchem-2340	23	47	advanced	advanced	ADJ
eurjchem-2340	23	48	organic	organic	ADJ
eurjchem-2340	23	49	chemistry	chemistry	NOUN
eurjchem-2340	23	50	textbooks	textbook	NOUN
eurjchem-2340	24	1	[	[	X
eurjchem-2340	24	2	1	1	NUM
eurjchem-2340	24	3	-	-	SYM
eurjchem-2340	24	4	6	6	NUM
eurjchem-2340	24	5	]	]	PUNCT
eurjchem-2340	24	6	.	.	PUNCT
eurjchem-2340	25	1	benzene	benzene	NOUN
eurjchem-2340	25	2	reacts	react	VERB
eurjchem-2340	25	3	slowly	slowly	ADV
eurjchem-2340	25	4	with	with	ADP
eurjchem-2340	25	5	hot	hot	ADJ
eurjchem-2340	25	6	concentrated	concentrated	ADJ
eurjchem-2340	25	7	nitric	nitric	ADJ
eurjchem-2340	25	8	acid	acid	NOUN
eurjchem-2340	25	9	to	to	PART
eurjchem-2340	25	10	yield	yield	VERB
eurjchem-2340	25	11	nitrobenzene	nitrobenzene	ADJ
eurjchem-2340	25	12	,	,	PUNCT
eurjchem-2340	25	13	but	but	CCONJ
eurjchem-2340	25	14	if	if	SCONJ
eurjchem-2340	25	15	the	the	DET
eurjchem-2340	25	16	reaction	reaction	NOUN
eurjchem-2340	25	17	is	be	AUX
eurjchem-2340	25	18	carried	carry	VERB
eurjchem-2340	25	19	out	out	ADP
eurjchem-2340	25	20	by	by	ADP
eurjchem-2340	25	21	benzene	benzene	NOUN
eurjchem-2340	25	22	with	with	ADP
eurjchem-2340	25	23	a	a	DET
eurjchem-2340	25	24	hot	hot	ADJ
eurjchem-2340	25	25	mixture	mixture	NOUN
eurjchem-2340	25	26	(	(	PUNCT
eurjchem-2340	25	27	usually	usually	ADV
eurjchem-2340	25	28	1:2	1:2	NUM
eurjchem-2340	25	29	-	-	SYM
eurjchem-2340	25	30	4	4	NUM
eurjchem-2340	25	31	)	)	PUNCT
eurjchem-2340	25	32	of	of	ADP
eurjchem-2340	25	33	concentrated	concentrate	VERB
eurjchem-2340	25	34	nitric	nitric	ADJ
eurjchem-2340	25	35	acid	acid	NOUN
eurjchem-2340	25	36	and	and	CCONJ
eurjchem-2340	25	37	sulfuric	sulfuric	ADJ
eurjchem-2340	25	38	acid	acid	NOUN
eurjchem-2340	25	39	,	,	PUNCT
eurjchem-2340	25	40	then	then	ADV
eurjchem-2340	25	41	it	it	PRON
eurjchem-2340	25	42	is	be	AUX
eurjchem-2340	25	43	much	much	ADV
eurjchem-2340	25	44	faster	fast	ADJ
eurjchem-2340	25	45	as	as	ADP
eurjchem-2340	25	46	the	the	DET
eurjchem-2340	25	47	following	follow	VERB
eurjchem-2340	25	48	equation	equation	NOUN
eurjchem-2340	25	49	(	(	PUNCT
eurjchem-2340	25	50	1	1	NUM
eurjchem-2340	25	51	)	)	PUNCT
eurjchem-2340	25	52	.	.	PUNCT
eurjchem-2340	26	1	in	in	ADP
eurjchem-2340	26	2	nitration	nitration	NOUN
eurjchem-2340	26	3	,	,	PUNCT
eurjchem-2340	26	4	sulfuric	sulfuric	ADJ
eurjchem-2340	26	5	acid	acid	NOUN
eurjchem-2340	26	6	is	be	AUX
eurjchem-2340	26	7	not	not	PART
eurjchem-2340	26	8	consumed	consume	VERB
eurjchem-2340	26	9	,	,	PUNCT
eurjchem-2340	26	10	but	but	CCONJ
eurjchem-2340	26	11	it	it	PRON
eurjchem-2340	26	12	greatly	greatly	ADV
eurjchem-2340	26	13	accelerates	accelerate	VERB
eurjchem-2340	26	14	the	the	DET
eurjchem-2340	26	15	reaction	reaction	NOUN
eurjchem-2340	26	16	.	.	PUNCT
eurjchem-2340	27	1	over	over	ADP
eurjchem-2340	27	2	a	a	DET
eurjchem-2340	27	3	hundred	hundred	NUM
eurjchem-2340	27	4	years	year	NOUN
eurjchem-2340	27	5	,	,	PUNCT
eurjchem-2340	27	6	the	the	DET
eurjchem-2340	27	7	nitration	nitration	NOUN
eurjchem-2340	27	8	reaction	reaction	NOUN
eurjchem-2340	27	9	mechanism	mechanism	NOUN
eurjchem-2340	27	10	has	have	AUX
eurjchem-2340	27	11	been	be	AUX
eurjchem-2340	27	12	extensively	extensively	ADV
eurjchem-2340	27	13	investigated	investigate	VERB
eurjchem-2340	27	14	.	.	PUNCT
eurjchem-2340	28	1	in	in	ADP
eurjchem-2340	28	2	1904	1904	NUM
eurjchem-2340	28	3	,	,	PUNCT
eurjchem-2340	28	4	euler	euler	NOUN
eurjchem-2340	29	1	[	[	X
eurjchem-2340	29	2	7	7	NUM
eurjchem-2340	29	3	]	]	PUNCT
eurjchem-2340	29	4	suggested	suggest	VERB
eurjchem-2340	29	5	that	that	SCONJ
eurjchem-2340	29	6	the	the	DET
eurjchem-2340	29	7	nitronium	nitronium	NOUN
eurjchem-2340	29	8	ion	ion	NOUN
eurjchem-2340	29	9	(	(	PUNCT
eurjchem-2340	29	10	no2	no2	NOUN
eurjchem-2340	29	11	+	+	NOUN
eurjchem-2340	29	12	)	)	PUNCT
eurjchem-2340	29	13	is	be	AUX
eurjchem-2340	29	14	the	the	DET
eurjchem-2340	29	15	nitrating	nitrate	VERB
eurjchem-2340	29	16	agent	agent	NOUN
eurjchem-2340	29	17	.	.	PUNCT
eurjchem-2340	30	1	the	the	DET
eurjchem-2340	30	2	classic	classic	ADJ
eurjchem-2340	30	3	aromatic	aromatic	ADJ
eurjchem-2340	30	4	nitration	nitration	NOUN
eurjchem-2340	30	5	mechanism	mechanism	NOUN
eurjchem-2340	30	6	finally	finally	ADV
eurjchem-2340	30	7	was	be	AUX
eurjchem-2340	30	8	established	establish	VERB
eurjchem-2340	30	9	through	through	ADP
eurjchem-2340	30	10	subsequent	subsequent	ADJ
eurjchem-2340	30	11	large	large	ADJ
eurjchem-2340	30	12	number	number	NOUN
eurjchem-2340	30	13	of	of	ADP
eurjchem-2340	30	14	studies	study	NOUN
eurjchem-2340	30	15	from	from	ADP
eurjchem-2340	30	16	many	many	ADJ
eurjchem-2340	30	17	chemists	chemist	NOUN
eurjchem-2340	30	18	[	[	X
eurjchem-2340	30	19	820	820	NUM
eurjchem-2340	30	20	]	]	PUNCT
eurjchem-2340	30	21	,	,	PUNCT
eurjchem-2340	30	22	which	which	PRON
eurjchem-2340	30	23	took	take	VERB
eurjchem-2340	30	24	about	about	ADV
eurjchem-2340	30	25	half	half	DET
eurjchem-2340	30	26	a	a	DET
eurjchem-2340	30	27	century	century	NOUN
eurjchem-2340	30	28	.	.	PUNCT
eurjchem-2340	31	1	among	among	ADP
eurjchem-2340	31	2	them	they	PRON
eurjchem-2340	31	3	,	,	PUNCT
eurjchem-2340	31	4	the	the	DET
eurjchem-2340	31	5	contribution	contribution	NOUN
eurjchem-2340	31	6	of	of	ADP
eurjchem-2340	31	7	the	the	DET
eurjchem-2340	31	8	ingold	ingold	ADJ
eurjchem-2340	31	9	group	group	NOUN
eurjchem-2340	32	1	[	[	X
eurjchem-2340	32	2	12	12	NUM
eurjchem-2340	32	3	-	-	SYM
eurjchem-2340	32	4	20	20	NUM
eurjchem-2340	32	5	]	]	PUNCT
eurjchem-2340	32	6	to	to	ADP
eurjchem-2340	32	7	the	the	DET
eurjchem-2340	32	8	mechanism	mechanism	NOUN
eurjchem-2340	32	9	is	be	AUX
eurjchem-2340	32	10	the	the	DET
eurjchem-2340	32	11	largest	large	ADJ
eurjchem-2340	32	12	.	.	PUNCT
eurjchem-2340	33	1	in	in	ADP
eurjchem-2340	33	2	organic	organic	ADJ
eurjchem-2340	33	3	chemistry	chemistry	NOUN
eurjchem-2340	33	4	textbooks	textbook	NOUN
eurjchem-2340	33	5	[	[	X
eurjchem-2340	33	6	1	1	NUM
eurjchem-2340	33	7	-	-	SYM
eurjchem-2340	33	8	6	6	NUM
eurjchem-2340	33	9	]	]	PUNCT
eurjchem-2340	33	10	,	,	PUNCT
eurjchem-2340	33	11	the	the	DET
eurjchem-2340	33	12	classic	classic	ADJ
eurjchem-2340	33	13	nitration	nitration	NOUN
eurjchem-2340	33	14	mechanism	mechanism	NOUN
eurjchem-2340	33	15	is	be	AUX
eurjchem-2340	33	16	shown	show	VERB
eurjchem-2340	33	17	as	as	ADP
eurjchem-2340	33	18	scheme	scheme	NOUN
eurjchem-2340	33	19	1	1	NUM
eurjchem-2340	33	20	.	.	PUNCT
eurjchem-2340	34	1	step	step	NOUN
eurjchem-2340	34	2	1	1	NUM
eurjchem-2340	34	3	(	(	PUNCT
eurjchem-2340	34	4	scheme	scheme	NOUN
eurjchem-2340	34	5	1	1	NUM
eurjchem-2340	34	6	)	)	PUNCT
eurjchem-2340	34	7	is	be	AUX
eurjchem-2340	34	8	the	the	DET
eurjchem-2340	34	9	hydroxyl	hydroxyl	NOUN
eurjchem-2340	34	10	oxygen	oxygen	NOUN
eurjchem-2340	34	11	of	of	ADP
eurjchem-2340	34	12	hno3	hno3	PROPN
eurjchem-2340	34	13	being	be	AUX
eurjchem-2340	34	14	protonated	protonate	VERB
eurjchem-2340	34	15	by	by	ADP
eurjchem-2340	34	16	h2so4	h2so4	PROPN
eurjchem-2340	34	17	in	in	ADP
eurjchem-2340	34	18	the	the	DET
eurjchem-2340	34	19	mixed	mixed	ADJ
eurjchem-2340	34	20	acid	acid	NOUN
eurjchem-2340	34	21	to	to	PART
eurjchem-2340	34	22	generate	generate	VERB
eurjchem-2340	34	23	no2	no2	NOUN
eurjchem-2340	34	24	+	+	PROPN
eurjchem-2340	34	25	,	,	PUNCT
eurjchem-2340	34	26	and	and	CCONJ
eurjchem-2340	34	27	is	be	AUX
eurjchem-2340	34	28	a	a	DET
eurjchem-2340	34	29	chemical	chemical	ADJ
eurjchem-2340	34	30	equilibrium	equilibrium	NOUN
eurjchem-2340	34	31	without	without	ADP
eurjchem-2340	34	32	any	any	DET
eurjchem-2340	34	33	barrier	barrier	NOUN
eurjchem-2340	34	34	.	.	PUNCT
eurjchem-2340	35	1	however	however	ADV
eurjchem-2340	35	2	,	,	PUNCT
eurjchem-2340	35	3	step	step	NOUN
eurjchem-2340	35	4	1	1	NUM
eurjchem-2340	35	5	means	mean	VERB
eurjchem-2340	35	6	that	that	SCONJ
eurjchem-2340	35	7	hno3	hno3	PROPN
eurjchem-2340	35	8	reacts	react	VERB
eurjchem-2340	35	9	with	with	ADP
eurjchem-2340	35	10	two	two	NUM
eurjchem-2340	35	11	h2so4	h2so4	PROPN
eurjchem-2340	35	12	molecules	molecule	NOUN
eurjchem-2340	35	13	,	,	PUNCT
eurjchem-2340	35	14	and	and	CCONJ
eurjchem-2340	35	15	it	it	PRON
eurjchem-2340	35	16	is	be	AUX
eurjchem-2340	35	17	able	able	ADJ
eurjchem-2340	35	18	to	to	PART
eurjchem-2340	35	19	generate	generate	VERB
eurjchem-2340	35	20	another	another	DET
eurjchem-2340	35	21	positive	positive	ADJ
eurjchem-2340	35	22	ion	ion	NOUN
eurjchem-2340	35	23	h3o+	h3o+	NOUN
eurjchem-2340	35	24	and	and	CCONJ
eurjchem-2340	35	25	another	another	DET
eurjchem-2340	35	26	negative	negative	ADJ
eurjchem-2340	35	27	ion	ion	NOUN
eurjchem-2340	35	28	hso4	hso4	PROPN
eurjchem-2340	35	29	⎺	⎺	PROPN
eurjchem-2340	35	30	.	.	PUNCT
eurjchem-2340	36	1	however	however	ADV
eurjchem-2340	36	2	,	,	PUNCT
eurjchem-2340	36	3	there	there	PRON
eurjchem-2340	36	4	is	be	VERB
eurjchem-2340	36	5	a	a	DET
eurjchem-2340	36	6	key	key	ADJ
eurjchem-2340	36	7	question	question	NOUN
eurjchem-2340	36	8	without	without	ADP
eurjchem-2340	36	9	answer	answer	NOUN
eurjchem-2340	36	10	:	:	PUNCT
eurjchem-2340	36	11	is	be	AUX
eurjchem-2340	36	12	the	the	DET
eurjchem-2340	36	13	left	left	ADJ
eurjchem-2340	36	14	→	→	SYM
eurjchem-2340	36	15	right	right	ADV
eurjchem-2340	36	16	spontaneous	spontaneous	ADJ
eurjchem-2340	36	17	or	or	CCONJ
eurjchem-2340	36	18	need	need	VERB
eurjchem-2340	36	19	to	to	PART
eurjchem-2340	36	20	overcome	overcome	VERB
eurjchem-2340	36	21	a	a	DET
eurjchem-2340	36	22	barrier	barrier	NOUN
eurjchem-2340	36	23	for	for	ADP
eurjchem-2340	36	24	the	the	DET
eurjchem-2340	36	25	generation	generation	NOUN
eurjchem-2340	36	26	of	of	ADP
eurjchem-2340	36	27	no2	no2	NOUN
eurjchem-2340	36	28	+	+	PUNCT
eurjchem-2340	36	29	?	?	PUNCT
eurjchem-2340	37	1	if	if	SCONJ
eurjchem-2340	37	2	there	there	PRON
eurjchem-2340	37	3	is	be	VERB
eurjchem-2340	37	4	a	a	DET
eurjchem-2340	37	5	barrier	barrier	NOUN
eurjchem-2340	37	6	,	,	PUNCT
eurjchem-2340	37	7	is	be	AUX
eurjchem-2340	37	8	it	it	PRON
eurjchem-2340	37	9	how	how	SCONJ
eurjchem-2340	37	10	high	high	ADJ
eurjchem-2340	37	11	?	?	PUNCT
eurjchem-2340	38	1	as	as	ADV
eurjchem-2340	38	2	early	early	ADV
eurjchem-2340	38	3	as	as	ADP
eurjchem-2340	38	4	1945	1945	NUM
eurjchem-2340	38	5	,	,	PUNCT
eurjchem-2340	38	6	ingold	ingold	PROPN
eurjchem-2340	38	7	[	[	X
eurjchem-2340	38	8	21	21	NUM
eurjchem-2340	38	9	]	]	PUNCT
eurjchem-2340	38	10	had	have	AUX
eurjchem-2340	38	11	raised	raise	VERB
eurjchem-2340	38	12	the	the	DET
eurjchem-2340	38	13	question	question	NOUN
eurjchem-2340	38	14	;	;	PUNCT
eurjchem-2340	38	15	forming	form	VERB
eurjchem-2340	38	16	no2	no2	NOUN
eurjchem-2340	38	17	+	+	CCONJ
eurjchem-2340	38	18	may	may	AUX
eurjchem-2340	38	19	be	be	AUX
eurjchem-2340	38	20	‘	'	PUNCT
eurjchem-2340	38	21	unimolecular	unimolecular	ADJ
eurjchem-2340	38	22	’	'	PUNCT
eurjchem-2340	38	23	or	or	CCONJ
eurjchem-2340	38	24	‘	'	PUNCT
eurjchem-2340	38	25	bimolecular	bimolecular	ADJ
eurjchem-2340	38	26	’	'	PUNCT
eurjchem-2340	38	27	,	,	PUNCT
eurjchem-2340	38	28	according	accord	VERB
eurjchem-2340	38	29	as	as	ADP
eurjchem-2340	38	30	the	the	DET
eurjchem-2340	38	31	heterolysis	heterolysis	NOUN
eurjchem-2340	38	32	of	of	ADP
eurjchem-2340	38	33	the	the	DET
eurjchem-2340	38	34	nitric	nitric	ADJ
eurjchem-2340	38	35	acid	acid	NOUN
eurjchem-2340	38	36	molecule	molecule	NOUN
eurjchem-2340	38	37	to	to	PART
eurjchem-2340	38	38	yield	yield	VERB
eurjchem-2340	38	39	the	the	DET
eurjchem-2340	38	40	no2	no2	NOUN
eurjchem-2340	38	41	+	+	CCONJ
eurjchem-2340	38	42	is	be	AUX
eurjchem-2340	38	43	rate	rate	NOUN
eurjchem-2340	38	44	-	-	PUNCT
eurjchem-2340	38	45	determining	determine	VERB
eurjchem-2340	38	46	step	step	NOUN
eurjchem-2340	38	47	or	or	CCONJ
eurjchem-2340	38	48	not	not	PART
eurjchem-2340	38	49	?	?	PUNCT
eurjchem-2340	39	1	but	but	CCONJ
eurjchem-2340	39	2	in	in	ADP
eurjchem-2340	39	3	1950	1950	NUM
eurjchem-2340	39	4	,	,	PUNCT
eurjchem-2340	39	5	ingold	ingold	PROPN
eurjchem-2340	39	6	,	,	PUNCT
eurjchem-2340	39	7	based	base	VERB
eurjchem-2340	39	8	on	on	ADP
eurjchem-2340	39	9	the	the	DET
eurjchem-2340	39	10	n2o5	n2o5	ADJ
eurjchem-2340	39	11	-	-	PUNCT
eurjchem-2340	39	12	h2o	h2o	ADJ
eurjchem-2340	39	13	freezing	freezing	NOUN
eurjchem-2340	39	14	point	point	NOUN
eurjchem-2340	39	15	diagram	diagram	NOUN
eurjchem-2340	39	16	,	,	PUNCT
eurjchem-2340	39	17	concluded	conclude	VERB
eurjchem-2340	39	18	that	that	SCONJ
eurjchem-2340	39	19	the	the	DET
eurjchem-2340	39	20	no2	no2	NOUN
eurjchem-2340	39	21	+	+	CCONJ
eurjchem-2340	39	22	ion	ion	NOUN
eurjchem-2340	39	23	is	be	AUX
eurjchem-2340	39	24	generated	generate	VERB
eurjchem-2340	39	25	by	by	ADP
eurjchem-2340	39	26	an	an	DET
eurjchem-2340	39	27	automatic	automatic	ADJ
eurjchem-2340	39	28	proton	proton	NOUN
eurjchem-2340	39	29	transfer	transfer	NOUN
eurjchem-2340	39	30	and	and	CCONJ
eurjchem-2340	39	31	an	an	DET
eurjchem-2340	39	32	ion	ion	NOUN
eurjchem-2340	39	33	self	self	NOUN
eurjchem-2340	39	34	-	-	PUNCT
eurjchem-2340	39	35	dissociation	dissociation	NOUN
eurjchem-2340	39	36	of	of	ADP
eurjchem-2340	39	37	the	the	DET
eurjchem-2340	39	38	2	2	NUM
eurjchem-2340	39	39	hno3	hno3	NOUN
eurjchem-2340	39	40	(	(	PUNCT
eurjchem-2340	39	41	equation	equation	NOUN
eurjchem-2340	39	42	(	(	PUNCT
eurjchem-2340	39	43	2	2	NUM
eurjchem-2340	39	44	)	)	PUNCT
eurjchem-2340	39	45	)	)	PUNCT
eurjchem-2340	40	1	[	[	X
eurjchem-2340	40	2	13,16	13,16	NUM
eurjchem-2340	40	3	]	]	PUNCT
eurjchem-2340	40	4	.	.	PUNCT
eurjchem-2340	41	1	in	in	ADP
eurjchem-2340	41	2	march	march	PROPN
eurjchem-2340	41	3	’s	’s	PART
eurjchem-2340	41	4	advanced	advanced	ADJ
eurjchem-2340	41	5	organic	organic	ADJ
eurjchem-2340	41	6	textbook	textbook	NOUN
eurjchem-2340	41	7	[	[	X
eurjchem-2340	41	8	5	5	NUM
eurjchem-2340	41	9	]	]	PUNCT
eurjchem-2340	41	10	,	,	PUNCT
eurjchem-2340	41	11	the	the	DET
eurjchem-2340	41	12	hno3	hno3	NOUN
eurjchem-2340	41	13	+	+	NUM
eurjchem-2340	41	14	2h2so4	2h2so4	NUM
eurjchem-2340	41	15	and	and	CCONJ
eurjchem-2340	41	16	hno3	hno3	PROPN
eurjchem-2340	41	17	+	+	CCONJ
eurjchem-2340	41	18	hno3	hno3	NOUN
eurjchem-2340	41	19	are	be	AUX
eurjchem-2340	41	20	even	even	ADV
eurjchem-2340	41	21	considered	consider	VERB
eurjchem-2340	41	22	as	as	ADP
eurjchem-2340	41	23	an	an	DET
eurjchem-2340	41	24	acid	acid	NOUN
eurjchem-2340	41	25	-	-	PUNCT
eurjchem-2340	41	26	base	base	NOUN
eurjchem-2340	41	27	reaction	reaction	NOUN
eurjchem-2340	41	28	.	.	PUNCT
eurjchem-2340	42	1	apparently	apparently	ADV
eurjchem-2340	42	2	,	,	PUNCT
eurjchem-2340	42	3	he	he	PRON
eurjchem-2340	42	4	also	also	ADV
eurjchem-2340	42	5	thinks	think	VERB
eurjchem-2340	42	6	that	that	SCONJ
eurjchem-2340	42	7	the	the	DET
eurjchem-2340	42	8	formation	formation	NOUN
eurjchem-2340	42	9	of	of	ADP
eurjchem-2340	42	10	no2	no2	NOUN
eurjchem-2340	42	11	+	+	CCONJ
eurjchem-2340	42	12	is	be	AUX
eurjchem-2340	42	13	achieved	achieve	VERB
eurjchem-2340	42	14	by	by	ADP
eurjchem-2340	42	15	automatic	automatic	ADJ
eurjchem-2340	42	16	or	or	CCONJ
eurjchem-2340	42	17	spontaneous	spontaneous	ADJ
eurjchem-2340	42	18	proton	proton	NOUN
eurjchem-2340	42	19	transfer	transfer	NOUN
eurjchem-2340	42	20	to	to	PART
eurjchem-2340	42	21	form	form	VERB
eurjchem-2340	42	22	o2n	o2n	PROPN
eurjchem-2340	42	23	-	-	PUNCT
eurjchem-2340	42	24	oh2	oh2	PROPN
eurjchem-2340	42	25	+	+	PROPN
eurjchem-2340	42	26	,	,	PUNCT
eurjchem-2340	42	27	then	then	ADV
eurjchem-2340	42	28	dissociated	dissociate	VERB
eurjchem-2340	42	29	into	into	ADP
eurjchem-2340	42	30	no2	no2	NOUN
eurjchem-2340	42	31	+	+	PROPN
eurjchem-2340	42	32	.	.	PUNCT
eurjchem-2340	43	1	therefore	therefore	ADV
eurjchem-2340	43	2	,	,	PUNCT
eurjchem-2340	43	3	the	the	DET
eurjchem-2340	43	4	generation	generation	NOUN
eurjchem-2340	43	5	of	of	ADP
eurjchem-2340	43	6	no2	no2	NOUN
eurjchem-2340	43	7	+	+	X
eurjchem-2340	43	8	in	in	ADP
eurjchem-2340	43	9	step	step	NOUN
eurjchem-2340	43	10	1	1	NUM
eurjchem-2340	43	11	(	(	PUNCT
eurjchem-2340	43	12	scheme	scheme	NOUN
eurjchem-2340	43	13	1	1	NUM
eurjchem-2340	43	14	)	)	PUNCT
eurjchem-2340	43	15	has	have	AUX
eurjchem-2340	43	16	always	always	ADV
eurjchem-2340	43	17	considered	consider	VERB
eurjchem-2340	43	18	as	as	ADP
eurjchem-2340	43	19	a	a	DET
eurjchem-2340	43	20	spontaneous	spontaneous	ADJ
eurjchem-2340	43	21	process	process	NOUN
eurjchem-2340	43	22	without	without	ADP
eurjchem-2340	43	23	barrier	barrier	NOUN
eurjchem-2340	43	24	.	.	PUNCT
eurjchem-2340	44	1	but	but	CCONJ
eurjchem-2340	44	2	the	the	DET
eurjchem-2340	44	3	nitration	nitration	NOUN
eurjchem-2340	44	4	is	be	AUX
eurjchem-2340	44	5	carried	carry	VERB
eurjchem-2340	44	6	out	out	ADP
eurjchem-2340	44	7	at	at	ADP
eurjchem-2340	44	8	50	50	NUM
eurjchem-2340	44	9	-	-	SYM
eurjchem-2340	44	10	60	60	NUM
eurjchem-2340	44	11	°	°	NOUN
eurjchem-2340	44	12	c	c	NOUN
eurjchem-2340	44	13	,	,	PUNCT
eurjchem-2340	44	14	there	there	PRON
eurjchem-2340	44	15	must	must	AUX
eurjchem-2340	44	16	be	be	AUX
eurjchem-2340	44	17	a	a	DET
eurjchem-2340	44	18	barrier	barrier	NOUN
eurjchem-2340	44	19	,	,	PUNCT
eurjchem-2340	44	20	and	and	CCONJ
eurjchem-2340	44	21	thus	thus	ADV
eurjchem-2340	44	22	the	the	DET
eurjchem-2340	44	23	barrier	barrier	NOUN
eurjchem-2340	44	24	is	be	AUX
eurjchem-2340	44	25	judged	judge	VERB
eurjchem-2340	44	26	to	to	PART
eurjchem-2340	44	27	appear	appear	VERB
eurjchem-2340	44	28	in	in	ADP
eurjchem-2340	44	29	steps	step	NOUN
eurjchem-2340	44	30	2	2	NUM
eurjchem-2340	44	31	and	and	CCONJ
eurjchem-2340	44	32	3	3	NUM
eurjchem-2340	44	33	in	in	ADP
eurjchem-2340	44	34	scheme	scheme	NOUN
eurjchem-2340	44	35	1	1	NUM
eurjchem-2340	44	36	.	.	PUNCT
eurjchem-2340	45	1	in	in	ADP
eurjchem-2340	45	2	organic	organic	ADJ
eurjchem-2340	45	3	chemistry	chemistry	NOUN
eurjchem-2340	45	4	textbooks	textbook	NOUN
eurjchem-2340	45	5	,	,	PUNCT
eurjchem-2340	45	6	step	step	NOUN
eurjchem-2340	45	7	2	2	NUM
eurjchem-2340	45	8	marks	mark	NOUN
eurjchem-2340	45	9	by	by	ADP
eurjchem-2340	45	10	the	the	DET
eurjchem-2340	45	11	adjective	adjective	ADJ
eurjchem-2340	45	12	,	,	PUNCT
eurjchem-2340	45	13	slow	slow	ADJ
eurjchem-2340	45	14	,	,	PUNCT
eurjchem-2340	45	15	showing	show	VERB
eurjchem-2340	45	16	that	that	DET
eurjchem-2340	45	17	step	step	NOUN
eurjchem-2340	45	18	2	2	NUM
eurjchem-2340	45	19	is	be	AUX
eurjchem-2340	45	20	the	the	DET
eurjchem-2340	45	21	rate	rate	NOUN
eurjchem-2340	45	22	-	-	PUNCT
eurjchem-2340	45	23	controlling	control	VERB
eurjchem-2340	45	24	step	step	NOUN
eurjchem-2340	45	25	.	.	PUNCT
eurjchem-2340	46	1	in	in	ADP
eurjchem-2340	46	2	step	step	NOUN
eurjchem-2340	46	3	3	3	NUM
eurjchem-2340	46	4	,	,	PUNCT
eurjchem-2340	46	5	the	the	DET
eurjchem-2340	46	6	σ	σ	NOUN
eurjchem-2340	46	7	-	-	PUNCT
eurjchem-2340	46	8	complex	complex	ADJ
eurjchem-2340	46	9	transfers	transfer	NOUN
eurjchem-2340	46	10	the	the	DET
eurjchem-2340	46	11	h	h	NOUN
eurjchem-2340	46	12	proton	proton	NOUN
eurjchem-2340	46	13	of	of	ADP
eurjchem-2340	46	14	benzene	benzene	NOUN
eurjchem-2340	46	15	ring	ring	NOUN
eurjchem-2340	46	16	to	to	ADP
eurjchem-2340	46	17	hso4	hso4	PROPN
eurjchem-2340	46	18	⎺	⎺	PROPN
eurjchem-2340	46	19	or	or	CCONJ
eurjchem-2340	46	20	h2o	h2o	PROPN
eurjchem-2340	46	21	,	,	PUNCT
eurjchem-2340	46	22	it	it	PRON
eurjchem-2340	46	23	is	be	AUX
eurjchem-2340	46	24	considered	consider	VERB
eurjchem-2340	46	25	as	as	SCONJ
eurjchem-2340	46	26	also	also	ADV
eurjchem-2340	46	27	need	need	VERB
eurjchem-2340	46	28	to	to	PART
eurjchem-2340	46	29	overcome	overcome	VERB
eurjchem-2340	46	30	a	a	DET
eurjchem-2340	46	31	barrier	barrier	NOUN
eurjchem-2340	46	32	,	,	PUNCT
eurjchem-2340	46	33	but	but	CCONJ
eurjchem-2340	46	34	its	its	PRON
eurjchem-2340	46	35	barrier	barrier	NOUN
eurjchem-2340	46	36	is	be	AUX
eurjchem-2340	46	37	lower	low	ADJ
eurjchem-2340	46	38	than	than	ADP
eurjchem-2340	46	39	that	that	PRON
eurjchem-2340	46	40	of	of	ADP
eurjchem-2340	46	41	step	step	NOUN
eurjchem-2340	46	42	2	2	NUM
eurjchem-2340	46	43	,	,	PUNCT
eurjchem-2340	46	44	thus	thus	ADV
eurjchem-2340	46	45	mark	mark	VERB
eurjchem-2340	46	46	by	by	ADP
eurjchem-2340	46	47	the	the	DET
eurjchem-2340	46	48	abstract	abstract	ADJ
eurjchem-2340	46	49	research	research	NOUN
eurjchem-2340	46	50	article	article	NOUN
eurjchem-2340	46	51	keywords	keyword	VERB
eurjchem-2340	46	52	https://dx.doi.org/10.5155/eurjchem.14.1.39-52.2340	https://dx.doi.org/10.5155/eurjchem.14.1.39-52.2340	PROPN
eurjchem-2340	46	53	https://www.eurjchem.com/	https://www.eurjchem.com/	NOUN
eurjchem-2340	46	54	https://dx.doi.org/10.5155/eurjchem.14.1.39-52.2340	https://dx.doi.org/10.5155/eurjchem.14.1.39-52.2340	PROPN
eurjchem-2340	46	55	mailto:shihc@mail.tsinghua.edu.cn	mailto:shihc@mail.tsinghua.edu.cn	PROPN
eurjchem-2340	46	56	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2340	46	57	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.14.1.39-52.2340&domain=pdf&date_stamp=2023-03-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.14.1.39-52.2340&domain=pdf&date_stamp=2023-03-31	VERB
eurjchem-2340	46	58	40	40	NUM
eurjchem-2340	46	59	hongchang	hongchang	PROPN
eurjchem-2340	46	60	shi	shi	PROPN
eurjchem-2340	46	61	/	/	SYM
eurjchem-2340	46	62	european	european	PROPN
eurjchem-2340	46	63	journal	journal	PROPN
eurjchem-2340	46	64	of	of	ADP
eurjchem-2340	46	65	chemistry	chemistry	NOUN
eurjchem-2340	46	66	14	14	NUM
eurjchem-2340	46	67	(	(	PUNCT
eurjchem-2340	46	68	1	1	NUM
eurjchem-2340	46	69	)	)	PUNCT
eurjchem-2340	46	70	(	(	PUNCT
eurjchem-2340	46	71	2023	2023	NUM
eurjchem-2340	46	72	)	)	PUNCT
eurjchem-2340	46	73	39	39	NUM
eurjchem-2340	46	74	-	-	SYM
eurjchem-2340	46	75	52	52	NUM
eurjchem-2340	46	76	2023	2023	NUM
eurjchem-2340	46	77	–	–	PUNCT
eurjchem-2340	46	78	european	european	ADJ
eurjchem-2340	46	79	journal	journal	NOUN
eurjchem-2340	46	80	of	of	ADP
eurjchem-2340	46	81	chemistry	chemistry	NOUN
eurjchem-2340	46	82	–	–	PUNCT
eurjchem-2340	46	83	cc	cc	NOUN
eurjchem-2340	46	84	by	by	ADP
eurjchem-2340	46	85	nc	nc	PROPN
eurjchem-2340	46	86	–	–	PUNCT
eurjchem-2340	46	87	doi	doi	NOUN
eurjchem-2340	46	88	:	:	PUNCT
eurjchem-2340	46	89	10.5155	10.5155	NUM
eurjchem-2340	46	90	/	/	SYM
eurjchem-2340	46	91	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	46	92	-	-	ADJ
eurjchem-2340	46	93	52.2340	52.2340	NUM
eurjchem-2340	46	94	scheme	scheme	NOUN
eurjchem-2340	46	95	1	1	NUM
eurjchem-2340	46	96	.	.	PUNCT
eurjchem-2340	47	1	the	the	DET
eurjchem-2340	47	2	popular	popular	ADJ
eurjchem-2340	47	3	textbook	textbook	NOUN
eurjchem-2340	47	4	three	three	NUM
eurjchem-2340	47	5	-	-	PUNCT
eurjchem-2340	47	6	step	step	NOUN
eurjchem-2340	47	7	nitration	nitration	NOUN
eurjchem-2340	47	8	mechanism	mechanism	NOUN
eurjchem-2340	47	9	of	of	ADP
eurjchem-2340	47	10	benzene	benzene	NOUN
eurjchem-2340	47	11	in	in	ADP
eurjchem-2340	47	12	mixed	mixed	ADJ
eurjchem-2340	47	13	acid	acid	NOUN
eurjchem-2340	47	14	.	.	PUNCT
eurjchem-2340	48	1	(	(	PUNCT
eurjchem-2340	48	2	1	1	X
eurjchem-2340	48	3	)	)	SYM
eurjchem-2340	48	4	2	2	NUM
eurjchem-2340	48	5	hno3	hno3	NOUN
eurjchem-2340	48	6	→	→	SYM
eurjchem-2340	48	7	o2n	o2n	PROPN
eurjchem-2340	48	8	-	-	PUNCT
eurjchem-2340	48	9	oh2	oh2	PROPN
eurjchem-2340	48	10	+	+	CCONJ
eurjchem-2340	48	11	+	+	CCONJ
eurjchem-2340	48	12	no3	no3	NOUN
eurjchem-2340	48	13	⎺	⎺	PROPN
eurjchem-2340	48	14	→	→	SYM
eurjchem-2340	48	15	o2n+	o2n+	PROPN
eurjchem-2340	49	1	+	+	CCONJ
eurjchem-2340	49	2	h2o	h2o	PROPN
eurjchem-2340	49	3	+	+	CCONJ
eurjchem-2340	49	4	no3	no3	NOUN
eurjchem-2340	49	5	⎺	⎺	PROPN
eurjchem-2340	49	6	(	(	PUNCT
eurjchem-2340	49	7	2	2	NUM
eurjchem-2340	49	8	)	)	PUNCT
eurjchem-2340	49	9	adjective	adjective	ADJ
eurjchem-2340	49	10	,	,	PUNCT
eurjchem-2340	49	11	fast	fast	ADJ
eurjchem-2340	49	12	.	.	PUNCT
eurjchem-2340	50	1	many	many	ADJ
eurjchem-2340	50	2	textbooks	textbook	NOUN
eurjchem-2340	50	3	often	often	ADV
eurjchem-2340	50	4	give	give	VERB
eurjchem-2340	50	5	a	a	DET
eurjchem-2340	50	6	potential	potential	ADJ
eurjchem-2340	50	7	energy	energy	NOUN
eurjchem-2340	50	8	curve	curve	NOUN
eurjchem-2340	50	9	with	with	ADP
eurjchem-2340	50	10	two	two	NUM
eurjchem-2340	50	11	barriers	barrier	NOUN
eurjchem-2340	50	12	,	,	PUNCT
eurjchem-2340	50	13	and	and	CCONJ
eurjchem-2340	50	14	the	the	DET
eurjchem-2340	50	15	barrier	barrier	NOUN
eurjchem-2340	50	16	of	of	ADP
eurjchem-2340	50	17	step	step	NOUN
eurjchem-2340	50	18	2	2	NUM
eurjchem-2340	50	19	is	be	AUX
eurjchem-2340	50	20	higher	high	ADJ
eurjchem-2340	50	21	than	than	ADP
eurjchem-2340	50	22	that	that	PRON
eurjchem-2340	50	23	of	of	ADP
eurjchem-2340	50	24	step	step	NOUN
eurjchem-2340	50	25	3	3	NUM
eurjchem-2340	50	26	,	,	PUNCT
eurjchem-2340	50	27	which	which	PRON
eurjchem-2340	50	28	again	again	ADV
eurjchem-2340	50	29	shows	show	VERB
eurjchem-2340	50	30	that	that	SCONJ
eurjchem-2340	50	31	step	step	NOUN
eurjchem-2340	50	32	2	2	NUM
eurjchem-2340	50	33	is	be	AUX
eurjchem-2340	50	34	the	the	DET
eurjchem-2340	50	35	ratecontrolling	ratecontrolle	VERB
eurjchem-2340	50	36	step	step	NOUN
eurjchem-2340	50	37	(	(	PUNCT
eurjchem-2340	50	38	scheme	scheme	NOUN
eurjchem-2340	50	39	1	1	NUM
eurjchem-2340	50	40	)	)	PUNCT
eurjchem-2340	50	41	.	.	PUNCT
eurjchem-2340	51	1	however	however	ADV
eurjchem-2340	51	2	,	,	PUNCT
eurjchem-2340	51	3	no2	no2	PROPN
eurjchem-2340	51	4	+	+	CCONJ
eurjchem-2340	51	5	is	be	AUX
eurjchem-2340	51	6	a	a	DET
eurjchem-2340	51	7	high	high	ADJ
eurjchem-2340	51	8	-	-	PUNCT
eurjchem-2340	51	9	potential	potential	ADJ
eurjchem-2340	51	10	cation	cation	NOUN
eurjchem-2340	51	11	.	.	PUNCT
eurjchem-2340	52	1	is	be	AUX
eurjchem-2340	52	2	n’t	not	PART
eurjchem-2340	52	3	there	there	PRON
eurjchem-2340	52	4	any	any	DET
eurjchem-2340	52	5	barrier	barrier	NOUN
eurjchem-2340	52	6	to	to	PART
eurjchem-2340	52	7	be	be	AUX
eurjchem-2340	52	8	overcome	overcome	VERB
eurjchem-2340	52	9	for	for	ADP
eurjchem-2340	52	10	forming	form	VERB
eurjchem-2340	52	11	such	such	DET
eurjchem-2340	52	12	an	an	DET
eurjchem-2340	52	13	ion	ion	NOUN
eurjchem-2340	52	14	?	?	PUNCT
eurjchem-2340	53	1	in	in	ADP
eurjchem-2340	53	2	1978	1978	NUM
eurjchem-2340	53	3	,	,	PUNCT
eurjchem-2340	53	4	sheats	sheat	NOUN
eurjchem-2340	53	5	and	and	CCONJ
eurjchem-2340	53	6	strachan	strachan	PROPN
eurjchem-2340	54	1	[	[	X
eurjchem-2340	54	2	22	22	NUM
eurjchem-2340	54	3	]	]	PUNCT
eurjchem-2340	54	4	performed	perform	VERB
eurjchem-2340	54	5	a	a	DET
eurjchem-2340	54	6	kinetic	kinetic	ADJ
eurjchem-2340	54	7	study	study	NOUN
eurjchem-2340	54	8	on	on	ADP
eurjchem-2340	54	9	the	the	DET
eurjchem-2340	54	10	nitration	nitration	NOUN
eurjchem-2340	54	11	mechanism	mechanism	NOUN
eurjchem-2340	54	12	of	of	ADP
eurjchem-2340	54	13	toluene	toluene	NOUN
eurjchem-2340	54	14	in	in	ADP
eurjchem-2340	54	15	mixed	mixed	ADJ
eurjchem-2340	54	16	acids	acid	NOUN
eurjchem-2340	54	17	.	.	PUNCT
eurjchem-2340	55	1	by	by	ADP
eurjchem-2340	55	2	using	use	VERB
eurjchem-2340	55	3	a	a	DET
eurjchem-2340	55	4	stopped	stop	VERB
eurjchem-2340	55	5	-	-	PUNCT
eurjchem-2340	55	6	flow	flow	NOUN
eurjchem-2340	55	7	spectrometer	spectrometer	NOUN
eurjchem-2340	55	8	,	,	PUNCT
eurjchem-2340	55	9	they	they	PRON
eurjchem-2340	55	10	obtained	obtain	VERB
eurjchem-2340	55	11	the	the	DET
eurjchem-2340	55	12	kinetic	kinetic	ADJ
eurjchem-2340	55	13	parameters	parameter	NOUN
eurjchem-2340	55	14	of	of	ADP
eurjchem-2340	55	15	toluene	toluene	NOUN
eurjchem-2340	55	16	nitration	nitration	NOUN
eurjchem-2340	55	17	in	in	ADP
eurjchem-2340	55	18	77.3	77.3	NUM
eurjchem-2340	55	19	or	or	CCONJ
eurjchem-2340	55	20	78.45	78.45	NUM
eurjchem-2340	55	21	wt	wt	NOUN
eurjchem-2340	55	22	%	%	NOUN
eurjchem-2340	55	23	sulfuric	sulfuric	NOUN
eurjchem-2340	55	24	acid	acid	NOUN
eurjchem-2340	55	25	(	(	PUNCT
eurjchem-2340	55	26	nitric	nitric	ADJ
eurjchem-2340	55	27	acid	acid	NOUN
eurjchem-2340	55	28	:	:	PUNCT
eurjchem-2340	55	29	sulfuric	sulfuric	NOUN
eurjchem-2340	55	30	acid	acid	PROPN
eurjchem-2340	56	1	≈	≈	PROPN
eurjchem-2340	56	2	1:3.4	1:3.4	NUM
eurjchem-2340	56	3	or	or	CCONJ
eurjchem-2340	56	4	1:3.6	1:3.6	NUM
eurjchem-2340	56	5	)	)	PUNCT
eurjchem-2340	56	6	and	and	CCONJ
eurjchem-2340	56	7	the	the	DET
eurjchem-2340	56	8	activation	activation	NOUN
eurjchem-2340	56	9	energy	energy	NOUN
eurjchem-2340	56	10	of	of	ADP
eurjchem-2340	56	11	forming	form	VERB
eurjchem-2340	56	12	no2	no2	NOUN
eurjchem-2340	56	13	+	+	CCONJ
eurjchem-2340	56	14	was	be	AUX
eurjchem-2340	56	15	obtained	obtain	VERB
eurjchem-2340	56	16	by	by	ADP
eurjchem-2340	56	17	kinetic	kinetic	ADJ
eurjchem-2340	56	18	calculation	calculation	NOUN
eurjchem-2340	56	19	,	,	PUNCT
eurjchem-2340	56	20	ea	ea	X
eurjchem-2340	56	21	=	=	SYM
eurjchem-2340	56	22	18.3±4.0	18.3±4.0	NUM
eurjchem-2340	56	23	kcal	kcal	NOUN
eurjchem-2340	56	24	/	/	SYM
eurjchem-2340	56	25	mol	mol	PROPN
eurjchem-2340	56	26	.	.	PUNCT
eurjchem-2340	57	1	the	the	DET
eurjchem-2340	57	2	ea	ea	NOUN
eurjchem-2340	57	3	of	of	ADP
eurjchem-2340	57	4	the	the	DET
eurjchem-2340	57	5	reverse	reverse	ADJ
eurjchem-2340	57	6	reaction	reaction	NOUN
eurjchem-2340	57	7	is	be	AUX
eurjchem-2340	57	8	10.5	10.5	NUM
eurjchem-2340	57	9	or	or	CCONJ
eurjchem-2340	57	10	12.0±4.0	12.0±4.0	NUM
eurjchem-2340	57	11	kcal	kcal	NOUN
eurjchem-2340	57	12	/	/	SYM
eurjchem-2340	57	13	mol	mol	PROPN
eurjchem-2340	57	14	.	.	PUNCT
eurjchem-2340	58	1	the	the	DET
eurjchem-2340	58	2	ea	ea	PROPN
eurjchem-2340	58	3	of	of	ADP
eurjchem-2340	58	4	ch3	ch3	PROPN
eurjchem-2340	58	5	-	-	PUNCT
eurjchem-2340	58	6	c6h5	c6h5	PROPN
eurjchem-2340	58	7	+	+	CCONJ
eurjchem-2340	58	8	no2	no2	NOUN
eurjchem-2340	58	9	+	+	CCONJ
eurjchem-2340	58	10	generating	generate	VERB
eurjchem-2340	58	11	σ	σ	NOUN
eurjchem-2340	58	12	-	-	PUNCT
eurjchem-2340	58	13	complex	complex	NOUN
eurjchem-2340	58	14	is	be	AUX
eurjchem-2340	58	15	5.9±0.1	5.9±0.1	NUM
eurjchem-2340	58	16	and	and	CCONJ
eurjchem-2340	58	17	6.3±0.5	6.3±0.5	NUM
eurjchem-2340	58	18	kcal	kcal	NOUN
eurjchem-2340	58	19	/	/	SYM
eurjchem-2340	58	20	mol	mol	PROPN
eurjchem-2340	58	21	,	,	PUNCT
eurjchem-2340	58	22	respectively	respectively	ADV
eurjchem-2340	58	23	.	.	PUNCT
eurjchem-2340	59	1	the	the	DET
eurjchem-2340	59	2	results	result	NOUN
eurjchem-2340	59	3	indicate	indicate	VERB
eurjchem-2340	59	4	that	that	SCONJ
eurjchem-2340	59	5	the	the	DET
eurjchem-2340	59	6	rate	rate	NOUN
eurjchem-2340	59	7	control	control	NOUN
eurjchem-2340	59	8	step	step	NOUN
eurjchem-2340	59	9	of	of	ADP
eurjchem-2340	59	10	the	the	DET
eurjchem-2340	59	11	nitration	nitration	NOUN
eurjchem-2340	59	12	in	in	ADP
eurjchem-2340	59	13	mixed	mixed	ADJ
eurjchem-2340	59	14	acids	acid	NOUN
eurjchem-2340	59	15	is	be	AUX
eurjchem-2340	59	16	not	not	PART
eurjchem-2340	59	17	step	step	NOUN
eurjchem-2340	59	18	2	2	NUM
eurjchem-2340	59	19	in	in	ADP
eurjchem-2340	59	20	scheme	scheme	NOUN
eurjchem-2340	59	21	1	1	NUM
eurjchem-2340	59	22	,	,	PUNCT
eurjchem-2340	59	23	but	but	CCONJ
eurjchem-2340	59	24	is	be	AUX
eurjchem-2340	59	25	step	step	NOUN
eurjchem-2340	59	26	1	1	NUM
eurjchem-2340	59	27	of	of	ADP
eurjchem-2340	59	28	generating	generate	VERB
eurjchem-2340	59	29	no2	no2	NOUN
eurjchem-2340	59	30	+	+	PROPN
eurjchem-2340	59	31	.	.	PUNCT
eurjchem-2340	60	1	the	the	DET
eurjchem-2340	60	2	barrier	barrier	NOUN
eurjchem-2340	60	3	data	datum	NOUN
eurjchem-2340	60	4	of	of	ADP
eurjchem-2340	60	5	toluene	toluene	NOUN
eurjchem-2340	60	6	nitration	nitration	NOUN
eurjchem-2340	60	7	in	in	ADP
eurjchem-2340	60	8	mixed	mixed	ADJ
eurjchem-2340	60	9	acid	acid	NOUN
eurjchem-2340	60	10	is	be	AUX
eurjchem-2340	60	11	the	the	DET
eurjchem-2340	60	12	only	only	ADJ
eurjchem-2340	60	13	experimental	experimental	ADJ
eurjchem-2340	60	14	one	one	NUM
eurjchem-2340	60	15	in	in	ADP
eurjchem-2340	60	16	the	the	DET
eurjchem-2340	60	17	literature	literature	NOUN
eurjchem-2340	60	18	so	so	ADV
eurjchem-2340	60	19	far	far	ADV
eurjchem-2340	60	20	.	.	PUNCT
eurjchem-2340	61	1	however	however	ADV
eurjchem-2340	61	2	,	,	PUNCT
eurjchem-2340	61	3	their	their	PRON
eurjchem-2340	61	4	method	method	NOUN
eurjchem-2340	61	5	can	can	AUX
eurjchem-2340	61	6	not	not	PART
eurjchem-2340	61	7	determine	determine	VERB
eurjchem-2340	61	8	which	which	DET
eurjchem-2340	61	9	one	one	NUM
eurjchem-2340	61	10	of	of	ADP
eurjchem-2340	61	11	the	the	DET
eurjchem-2340	61	12	two	two	NUM
eurjchem-2340	61	13	steps	step	NOUN
eurjchem-2340	61	14	of	of	ADP
eurjchem-2340	61	15	forming	form	VERB
eurjchem-2340	61	16	no2	no2	NOUN
eurjchem-2340	61	17	+	+	CCONJ
eurjchem-2340	61	18	and	and	CCONJ
eurjchem-2340	61	19	σ	σ	NOUN
eurjchem-2340	61	20	-	-	PUNCT
eurjchem-2340	61	21	complex	complex	NOUN
eurjchem-2340	61	22	follows	follow	VERB
eurjchem-2340	61	23	the	the	DET
eurjchem-2340	61	24	transition	transition	NOUN
eurjchem-2340	61	25	state	state	NOUN
eurjchem-2340	61	26	theory	theory	NOUN
eurjchem-2340	61	27	and	and	CCONJ
eurjchem-2340	61	28	which	which	DET
eurjchem-2340	61	29	one	one	PRON
eurjchem-2340	61	30	follows	follow	VERB
eurjchem-2340	61	31	the	the	DET
eurjchem-2340	61	32	lewis	lewis	PROPN
eurjchem-2340	61	33	collision	collision	PROPN
eurjchem-2340	61	34	theory	theory	NOUN
eurjchem-2340	61	35	.	.	PUNCT
eurjchem-2340	62	1	last	last	ADJ
eurjchem-2340	62	2	over	over	ADP
eurjchem-2340	62	3	30	30	NUM
eurjchem-2340	62	4	years	year	NOUN
eurjchem-2340	62	5	,	,	PUNCT
eurjchem-2340	62	6	many	many	ADJ
eurjchem-2340	62	7	groups	group	NOUN
eurjchem-2340	62	8	have	have	AUX
eurjchem-2340	62	9	made	make	VERB
eurjchem-2340	62	10	quantum	quantum	ADJ
eurjchem-2340	62	11	chemistry	chemistry	NOUN
eurjchem-2340	62	12	study	study	NOUN
eurjchem-2340	62	13	on	on	ADP
eurjchem-2340	62	14	the	the	DET
eurjchem-2340	62	15	aromatic	aromatic	ADJ
eurjchem-2340	62	16	nitration	nitration	NOUN
eurjchem-2340	62	17	mechanism	mechanism	NOUN
eurjchem-2340	62	18	[	[	X
eurjchem-2340	62	19	23	23	NUM
eurjchem-2340	62	20	-	-	SYM
eurjchem-2340	62	21	33	33	NUM
eurjchem-2340	62	22	]	]	PUNCT
eurjchem-2340	62	23	,	,	PUNCT
eurjchem-2340	62	24	but	but	CCONJ
eurjchem-2340	62	25	no	no	DET
eurjchem-2340	62	26	one	one	NOUN
eurjchem-2340	62	27	paid	pay	VERB
eurjchem-2340	62	28	attention	attention	NOUN
eurjchem-2340	62	29	to	to	ADP
eurjchem-2340	62	30	how	how	SCONJ
eurjchem-2340	62	31	the	the	DET
eurjchem-2340	62	32	nitronium	nitronium	NOUN
eurjchem-2340	62	33	ion	ion	NOUN
eurjchem-2340	62	34	no2	no2	NOUN
eurjchem-2340	62	35	+	+	CCONJ
eurjchem-2340	62	36	be	be	AUX
eurjchem-2340	62	37	formed	form	VERB
eurjchem-2340	62	38	,	,	PUNCT
eurjchem-2340	62	39	and	and	CCONJ
eurjchem-2340	62	40	all	all	DET
eurjchem-2340	62	41	focus	focus	VERB
eurjchem-2340	62	42	on	on	ADP
eurjchem-2340	62	43	the	the	DET
eurjchem-2340	62	44	“	"	PUNCT
eurjchem-2340	62	45	rate	rate	NOUN
eurjchem-2340	62	46	-	-	PUNCT
eurjchem-2340	62	47	controlling	control	VERB
eurjchem-2340	62	48	step	step	NOUN
eurjchem-2340	62	49	”	"	PUNCT
eurjchem-2340	62	50	,	,	PUNCT
eurjchem-2340	62	51	step	step	NOUN
eurjchem-2340	62	52	2	2	NUM
eurjchem-2340	62	53	in	in	ADP
eurjchem-2340	62	54	scheme	scheme	NOUN
eurjchem-2340	62	55	1	1	NUM
eurjchem-2340	62	56	.	.	PUNCT
eurjchem-2340	63	1	these	these	DET
eurjchem-2340	63	2	ab	ab	PROPN
eurjchem-2340	63	3	-	-	PUNCT
eurjchem-2340	63	4	initio	initio	NOUN
eurjchem-2340	63	5	or	or	CCONJ
eurjchem-2340	63	6	dft	dft	PROPN
eurjchem-2340	63	7	calculation	calculation	NOUN
eurjchem-2340	63	8	studies	study	NOUN
eurjchem-2340	63	9	on	on	ADP
eurjchem-2340	63	10	the	the	DET
eurjchem-2340	63	11	c6h6	c6h6	NOUN
eurjchem-2340	63	12	+	+	CCONJ
eurjchem-2340	63	13	no2	no2	NOUN
eurjchem-2340	63	14	+	+	CCONJ
eurjchem-2340	63	15	mechanism	mechanism	NOUN
eurjchem-2340	63	16	have	have	AUX
eurjchem-2340	63	17	yielded	yield	VERB
eurjchem-2340	63	18	great	great	ADJ
eurjchem-2340	63	19	results	result	NOUN
eurjchem-2340	63	20	.	.	PUNCT
eurjchem-2340	64	1	the	the	DET
eurjchem-2340	64	2	results	result	NOUN
eurjchem-2340	64	3	confirmed	confirm	VERB
eurjchem-2340	64	4	that	that	SCONJ
eurjchem-2340	64	5	the	the	DET
eurjchem-2340	64	6	c6h6	c6h6	NOUN
eurjchem-2340	64	7	+	+	CCONJ
eurjchem-2340	64	8	no2	no2	NOUN
eurjchem-2340	64	9	+	+	CCONJ
eurjchem-2340	64	10	reaction	reaction	NOUN
eurjchem-2340	64	11	follows	follow	VERB
eurjchem-2340	64	12	the	the	DET
eurjchem-2340	64	13	transition	transition	NOUN
eurjchem-2340	64	14	state	state	NOUN
eurjchem-2340	64	15	theory	theory	NOUN
eurjchem-2340	64	16	and	and	CCONJ
eurjchem-2340	64	17	the	the	DET
eurjchem-2340	64	18	product	product	NOUN
eurjchem-2340	64	19	is	be	AUX
eurjchem-2340	64	20	an	an	DET
eurjchem-2340	64	21	σ	σ	NOUN
eurjchem-2340	64	22	-	-	PUNCT
eurjchem-2340	64	23	complex	complex	ADJ
eurjchem-2340	64	24	(	(	PUNCT
eurjchem-2340	64	25	arylium	arylium	NOUN
eurjchem-2340	64	26	ion	ion	NOUN
eurjchem-2340	64	27	)	)	PUNCT
eurjchem-2340	64	28	.	.	PUNCT
eurjchem-2340	65	1	a	a	DET
eurjchem-2340	65	2	recent	recent	ADJ
eurjchem-2340	65	3	research	research	NOUN
eurjchem-2340	65	4	of	of	ADP
eurjchem-2340	65	5	brinck	brinck	NOUN
eurjchem-2340	65	6	group	group	NOUN
eurjchem-2340	66	1	[	[	X
eurjchem-2340	66	2	33	33	NUM
eurjchem-2340	66	3	]	]	PUNCT
eurjchem-2340	66	4	is	be	AUX
eurjchem-2340	66	5	representative	representative	ADJ
eurjchem-2340	66	6	.	.	PUNCT
eurjchem-2340	67	1	they	they	PRON
eurjchem-2340	67	2	get	get	VERB
eurjchem-2340	67	3	by	by	ADP
eurjchem-2340	67	4	dft	dft	NOUN
eurjchem-2340	67	5	calculation	calculation	NOUN
eurjchem-2340	67	6	at	at	ADP
eurjchem-2340	67	7	m06	m06	NOUN
eurjchem-2340	67	8	-	-	PUNCT
eurjchem-2340	67	9	2x/6	2x/6	NUM
eurjchem-2340	67	10	-	-	SYM
eurjchem-2340	67	11	311g(d	311g(d	NUM
eurjchem-2340	67	12	,	,	PUNCT
eurjchem-2340	67	13	p	p	NOUN
eurjchem-2340	67	14	)	)	PUNCT
eurjchem-2340	67	15	level	level	NOUN
eurjchem-2340	67	16	that	that	SCONJ
eurjchem-2340	67	17	the	the	DET
eurjchem-2340	67	18	addition	addition	NOUN
eurjchem-2340	67	19	barrier	barrier	NOUN
eurjchem-2340	67	20	of	of	ADP
eurjchem-2340	67	21	forming	form	VERB
eurjchem-2340	67	22	the	the	DET
eurjchem-2340	67	23	σ	σ	NOUN
eurjchem-2340	67	24	-	-	PUNCT
eurjchem-2340	67	25	complex	complex	NOUN
eurjchem-2340	67	26	of	of	ADP
eurjchem-2340	67	27	benzene	benzene	NOUN
eurjchem-2340	67	28	is	be	AUX
eurjchem-2340	67	29	low	low	ADJ
eurjchem-2340	67	30	,	,	PUNCT
eurjchem-2340	67	31	3.1	3.1	NUM
eurjchem-2340	67	32	kcal	kcal	NOUN
eurjchem-2340	67	33	/	/	SYM
eurjchem-2340	67	34	mol	mol	PROPN
eurjchem-2340	67	35	(	(	PUNCT
eurjchem-2340	67	36	h2o	h2o	PROPN
eurjchem-2340	67	37	as	as	ADP
eurjchem-2340	67	38	solvent	solvent	NOUN
eurjchem-2340	67	39	)	)	PUNCT
eurjchem-2340	67	40	,	,	PUNCT
eurjchem-2340	67	41	and	and	CCONJ
eurjchem-2340	67	42	the	the	DET
eurjchem-2340	67	43	reaction	reaction	NOUN
eurjchem-2340	67	44	heat	heat	NOUN
eurjchem-2340	67	45	is	be	AUX
eurjchem-2340	67	46	-13.0	-13.0	ADJ
eurjchem-2340	67	47	kcal	kcal	ADJ
eurjchem-2340	67	48	/	/	SYM
eurjchem-2340	67	49	mole	mole	NOUN
eurjchem-2340	67	50	.	.	PUNCT
eurjchem-2340	68	1	the	the	DET
eurjchem-2340	68	2	nitration	nitration	NOUN
eurjchem-2340	68	3	mechanism	mechanism	NOUN
eurjchem-2340	68	4	given	give	VERB
eurjchem-2340	68	5	in	in	ADP
eurjchem-2340	68	6	scheme	scheme	NOUN
eurjchem-2340	68	7	1	1	NUM
eurjchem-2340	68	8	is	be	AUX
eurjchem-2340	68	9	a	a	DET
eurjchem-2340	68	10	three	three	NUM
eurjchem-2340	68	11	-	-	PUNCT
eurjchem-2340	68	12	step	step	NOUN
eurjchem-2340	68	13	process	process	NOUN
eurjchem-2340	68	14	,	,	PUNCT
eurjchem-2340	68	15	no2	no2	NOUN
eurjchem-2340	68	16	+	+	X
eurjchem-2340	68	17	and	and	CCONJ
eurjchem-2340	68	18	the	the	DET
eurjchem-2340	68	19	σ	σ	NOUN
eurjchem-2340	68	20	-	-	PUNCT
eurjchem-2340	68	21	complex	complex	NOUN
eurjchem-2340	68	22	are	be	AUX
eurjchem-2340	68	23	two	two	NUM
eurjchem-2340	68	24	active	active	ADJ
eurjchem-2340	68	25	intermediates	intermediate	NOUN
eurjchem-2340	68	26	,	,	PUNCT
eurjchem-2340	68	27	and	and	CCONJ
eurjchem-2340	68	28	these	these	DET
eurjchem-2340	68	29	contents	content	NOUN
eurjchem-2340	68	30	are	be	AUX
eurjchem-2340	68	31	correct	correct	ADJ
eurjchem-2340	68	32	.	.	PUNCT
eurjchem-2340	69	1	however	however	ADV
eurjchem-2340	69	2	,	,	PUNCT
eurjchem-2340	69	3	the	the	DET
eurjchem-2340	69	4	dft	dft	PROPN
eurjchem-2340	69	5	calculations	calculation	NOUN
eurjchem-2340	69	6	show	show	VERB
eurjchem-2340	69	7	that	that	SCONJ
eurjchem-2340	69	8	the	the	DET
eurjchem-2340	69	9	rate	rate	NOUN
eurjchem-2340	69	10	-	-	PUNCT
eurjchem-2340	69	11	controlling	control	VERB
eurjchem-2340	69	12	step	step	NOUN
eurjchem-2340	69	13	of	of	ADP
eurjchem-2340	69	14	the	the	DET
eurjchem-2340	69	15	benzene	benzene	NOUN
eurjchem-2340	69	16	nitration	nitration	NOUN
eurjchem-2340	69	17	is	be	AUX
eurjchem-2340	69	18	not	not	PART
eurjchem-2340	69	19	step	step	NOUN
eurjchem-2340	69	20	2	2	NUM
eurjchem-2340	69	21	of	of	ADP
eurjchem-2340	69	22	generating	generate	VERB
eurjchem-2340	69	23	σ	σ	NOUN
eurjchem-2340	69	24	-	-	PUNCT
eurjchem-2340	69	25	complex	complex	NOUN
eurjchem-2340	69	26	,	,	PUNCT
eurjchem-2340	69	27	but	but	CCONJ
eurjchem-2340	69	28	is	be	AUX
eurjchem-2340	69	29	step	step	NOUN
eurjchem-2340	69	30	1	1	NUM
eurjchem-2340	69	31	of	of	ADP
eurjchem-2340	69	32	generating	generate	VERB
eurjchem-2340	69	33	no2	no2	NOUN
eurjchem-2340	69	34	+	+	PROPN
eurjchem-2340	69	35	.	.	PROPN
eurjchem-2340	69	36	step	step	NOUN
eurjchem-2340	69	37	3	3	NUM
eurjchem-2340	69	38	of	of	ADP
eurjchem-2340	69	39	generating	generate	VERB
eurjchem-2340	69	40	the	the	DET
eurjchem-2340	69	41	target	target	NOUN
eurjchem-2340	69	42	product	product	NOUN
eurjchem-2340	69	43	is	be	AUX
eurjchem-2340	69	44	a	a	DET
eurjchem-2340	69	45	spontaneous	spontaneous	ADJ
eurjchem-2340	69	46	lewis	lewis	PROPN
eurjchem-2340	69	47	acid	acid	NOUN
eurjchem-2340	69	48	-	-	PUNCT
eurjchem-2340	69	49	base	base	NOUN
eurjchem-2340	69	50	neutralization	neutralization	NOUN
eurjchem-2340	69	51	without	without	ADP
eurjchem-2340	69	52	any	any	DET
eurjchem-2340	69	53	barrier	barrier	NOUN
eurjchem-2340	69	54	.	.	PUNCT
eurjchem-2340	70	1	2	2	X
eurjchem-2340	70	2	.	.	PUNCT
eurjchem-2340	70	3	computational	computational	ADJ
eurjchem-2340	70	4	methods	method	NOUN
eurjchem-2340	70	5	and	and	CCONJ
eurjchem-2340	70	6	frontier	frontier	NOUN
eurjchem-2340	70	7	orbital	orbital	ADJ
eurjchem-2340	70	8	theory	theory	NOUN
eurjchem-2340	70	9	the	the	DET
eurjchem-2340	70	10	dft	dft	PROPN
eurjchem-2340	70	11	computation	computation	NOUN
eurjchem-2340	70	12	was	be	AUX
eurjchem-2340	70	13	carried	carry	VERB
eurjchem-2340	70	14	out	out	ADP
eurjchem-2340	70	15	with	with	ADP
eurjchem-2340	70	16	gaussian	gaussian	NOUN
eurjchem-2340	70	17	16	16	NUM
eurjchem-2340	70	18	,	,	PUNCT
eurjchem-2340	70	19	revision	revision	NOUN
eurjchem-2340	70	20	b.01	b.01	ADP
eurjchem-2340	70	21	program	program	NOUN
eurjchem-2340	70	22	[	[	X
eurjchem-2340	70	23	34	34	NUM
eurjchem-2340	70	24	]	]	PUNCT
eurjchem-2340	70	25	and	and	CCONJ
eurjchem-2340	70	26	dft	dft	PROPN
eurjchem-2340	70	27	methods	method	NOUN
eurjchem-2340	70	28	.	.	PUNCT
eurjchem-2340	71	1	lc	lc	NOUN
eurjchem-2340	71	2	-	-	PUNCT
eurjchem-2340	71	3	whpbe	whpbe	NOUN
eurjchem-2340	71	4	[	[	X
eurjchem-2340	71	5	35	35	NUM
eurjchem-2340	71	6	]	]	PUNCT
eurjchem-2340	71	7	is	be	AUX
eurjchem-2340	71	8	a	a	DET
eurjchem-2340	71	9	recommended	recommend	VERB
eurjchem-2340	71	10	version	version	NOUN
eurjchem-2340	71	11	of	of	ADP
eurjchem-2340	71	12	the	the	DET
eurjchem-2340	71	13	long	long	ADJ
eurjchem-2340	71	14	-	-	PUNCT
eurjchem-2340	71	15	range	range	NOUN
eurjchem-2340	71	16	corrected	correct	VERB
eurjchem-2340	71	17	ωpbe	ωpbe	PROPN
eurjchem-2340	71	18	functional	functional	PROPN
eurjchem-2340	71	19	.	.	PUNCT
eurjchem-2340	72	1	in	in	ADP
eurjchem-2340	72	2	2014	2014	NUM
eurjchem-2340	72	3	,	,	PUNCT
eurjchem-2340	72	4	galano	galano	X
eurjchem-2340	72	5	[	[	X
eurjchem-2340	72	6	36	36	NUM
eurjchem-2340	72	7	]	]	PUNCT
eurjchem-2340	72	8	found	find	VERB
eurjchem-2340	72	9	that	that	SCONJ
eurjchem-2340	72	10	lc	lc	NOUN
eurjchem-2340	72	11	-	-	PUNCT
eurjchem-2340	72	12	whpbe	whpbe	PROPN
eurjchem-2340	72	13	was	be	AUX
eurjchem-2340	72	14	the	the	DET
eurjchem-2340	72	15	best	good	ADJ
eurjchem-2340	72	16	among	among	ADP
eurjchem-2340	72	17	18	18	NUM
eurjchem-2340	72	18	functional	functional	ADJ
eurjchem-2340	72	19	for	for	ADP
eurjchem-2340	72	20	kinetic	kinetic	ADJ
eurjchem-2340	72	21	calculations	calculation	NOUN
eurjchem-2340	72	22	of	of	ADP
eurjchem-2340	72	23	radical	radical	ADJ
eurjchem-2340	72	24	reactions	reaction	NOUN
eurjchem-2340	72	25	by	by	ADP
eurjchem-2340	72	26	using	use	VERB
eurjchem-2340	72	27	6	6	NUM
eurjchem-2340	72	28	-	-	PUNCT
eurjchem-2340	72	29	311++g(d	311++g(d	ADJ
eurjchem-2340	72	30	,	,	PUNCT
eurjchem-2340	72	31	p	p	NOUN
eurjchem-2340	72	32	)	)	PUNCT
eurjchem-2340	72	33	basis	basis	NOUN
eurjchem-2340	72	34	set	set	NOUN
eurjchem-2340	72	35	and	and	CCONJ
eurjchem-2340	72	36	experimental	experimental	ADJ
eurjchem-2340	72	37	data	datum	NOUN
eurjchem-2340	72	38	as	as	ADP
eurjchem-2340	72	39	reference	reference	NOUN
eurjchem-2340	72	40	;	;	PUNCT
eurjchem-2340	72	41	and	and	CCONJ
eurjchem-2340	72	42	found	find	VERB
eurjchem-2340	72	43	that	that	SCONJ
eurjchem-2340	72	44	the	the	DET
eurjchem-2340	72	45	second	second	ADJ
eurjchem-2340	72	46	best	good	ADJ
eurjchem-2340	72	47	functional	functional	ADJ
eurjchem-2340	72	48	is	be	AUX
eurjchem-2340	72	49	m06	m06	NOUN
eurjchem-2340	72	50	-	-	PUNCT
eurjchem-2340	72	51	2x	2x	NUM
eurjchem-2340	73	1	[	[	X
eurjchem-2340	73	2	37	37	NUM
eurjchem-2340	73	3	]	]	PUNCT
eurjchem-2340	73	4	.	.	PUNCT
eurjchem-2340	74	1	one	one	NUM
eurjchem-2340	74	2	of	of	ADP
eurjchem-2340	74	3	our	our	PRON
eurjchem-2340	74	4	recent	recent	ADJ
eurjchem-2340	74	5	research	research	NOUN
eurjchem-2340	74	6	on	on	ADP
eurjchem-2340	74	7	the	the	DET
eurjchem-2340	74	8	solvolysis	solvolysis	NOUN
eurjchem-2340	74	9	mechanism	mechanism	NOUN
eurjchem-2340	74	10	[	[	X
eurjchem-2340	74	11	38	38	NUM
eurjchem-2340	74	12	]	]	PUNCT
eurjchem-2340	74	13	of	of	ADP
eurjchem-2340	74	14	t	t	PROPN
eurjchem-2340	74	15	-	-	PUNCT
eurjchem-2340	74	16	butyl	butyl	NOUN
eurjchem-2340	74	17	chloride	chloride	NOUN
eurjchem-2340	74	18	or	or	CCONJ
eurjchem-2340	74	19	bromide	bromide	NOUN
eurjchem-2340	74	20	shows	show	VERB
eurjchem-2340	74	21	that	that	SCONJ
eurjchem-2340	74	22	the	the	DET
eurjchem-2340	74	23	lc	lc	NOUN
eurjchem-2340	74	24	-	-	PUNCT
eurjchem-2340	74	25	whpbe	whpbe	PROPN
eurjchem-2340	74	26	also	also	ADV
eurjchem-2340	74	27	is	be	AUX
eurjchem-2340	74	28	a	a	DET
eurjchem-2340	74	29	suitable	suitable	ADJ
eurjchem-2340	74	30	functional	functional	ADJ
eurjchem-2340	74	31	.	.	PUNCT
eurjchem-2340	75	1	considering	consider	VERB
eurjchem-2340	75	2	that	that	SCONJ
eurjchem-2340	75	3	benzene	benzene	NOUN
eurjchem-2340	75	4	is	be	AUX
eurjchem-2340	75	5	a	a	DET
eurjchem-2340	75	6	large	large	ADJ
eurjchem-2340	75	7	conjugate	conjugate	ADJ
eurjchem-2340	75	8	molecule	molecule	NOUN
eurjchem-2340	75	9	,	,	PUNCT
eurjchem-2340	75	10	the	the	DET
eurjchem-2340	75	11	hydroxyl	hydroxyl	NOUN
eurjchem-2340	75	12	group	group	NOUN
eurjchem-2340	75	13	of	of	ADP
eurjchem-2340	75	14	h2o	h2o	PROPN
eurjchem-2340	75	15	is	be	AUX
eurjchem-2340	75	16	a	a	DET
eurjchem-2340	75	17	key	key	ADJ
eurjchem-2340	75	18	active	active	ADJ
eurjchem-2340	75	19	group	group	NOUN
eurjchem-2340	75	20	,	,	PUNCT
eurjchem-2340	75	21	and	and	CCONJ
eurjchem-2340	75	22	negative	negative	ADJ
eurjchem-2340	75	23	ions	ion	NOUN
eurjchem-2340	75	24	(	(	PUNCT
eurjchem-2340	75	25	hso4	hso4	PROPN
eurjchem-2340	75	26	⎺	⎺	PROPN
eurjchem-2340	75	27	,	,	PUNCT
eurjchem-2340	75	28	no3	no3	NOUN
eurjchem-2340	75	29	⎺	⎺	PROPN
eurjchem-2340	75	30	)	)	PUNCT
eurjchem-2340	75	31	appear	appear	VERB
eurjchem-2340	75	32	in	in	ADP
eurjchem-2340	75	33	the	the	DET
eurjchem-2340	75	34	nitration	nitration	NOUN
eurjchem-2340	75	35	,	,	PUNCT
eurjchem-2340	75	36	the	the	DET
eurjchem-2340	75	37	dft	dft	PROPN
eurjchem-2340	75	38	calculation	calculation	NOUN
eurjchem-2340	75	39	also	also	ADV
eurjchem-2340	75	40	uses	use	VERB
eurjchem-2340	75	41	the	the	DET
eurjchem-2340	75	42	6311++g(d	6311++g(d	PROPN
eurjchem-2340	75	43	,	,	PUNCT
eurjchem-2340	75	44	p	p	NOUN
eurjchem-2340	75	45	)	)	PUNCT
eurjchem-2340	75	46	basis	basis	NOUN
eurjchem-2340	75	47	set	set	NOUN
eurjchem-2340	75	48	.	.	PUNCT
eurjchem-2340	76	1	kenichi	kenichi	PROPN
eurjchem-2340	76	2	fukui	fukui	PROPN
eurjchem-2340	76	3	’s	’s	PART
eurjchem-2340	76	4	frontier	frontier	NOUN
eurjchem-2340	76	5	orbital	orbital	ADJ
eurjchem-2340	76	6	theory	theory	NOUN
eurjchem-2340	76	7	(	(	PUNCT
eurjchem-2340	76	8	fo	fo	NOUN
eurjchem-2340	76	9	)	)	PUNCT
eurjchem-2340	77	1	[	[	X
eurjchem-2340	77	2	39	39	NUM
eurjchem-2340	77	3	-	-	SYM
eurjchem-2340	77	4	41	41	NUM
eurjchem-2340	77	5	]	]	PUNCT
eurjchem-2340	77	6	is	be	AUX
eurjchem-2340	77	7	the	the	DET
eurjchem-2340	77	8	most	most	ADV
eurjchem-2340	77	9	widely	widely	ADV
eurjchem-2340	77	10	used	use	VERB
eurjchem-2340	77	11	molecular	molecular	ADJ
eurjchem-2340	77	12	orbital	orbital	ADJ
eurjchem-2340	77	13	theory	theory	NOUN
eurjchem-2340	77	14	(	(	PUNCT
eurjchem-2340	77	15	mo	mo	PROPN
eurjchem-2340	77	16	)	)	PUNCT
eurjchem-2340	77	17	to	to	PART
eurjchem-2340	77	18	demonstrate	demonstrate	VERB
eurjchem-2340	77	19	the	the	DET
eurjchem-2340	77	20	electron	electron	NOUN
eurjchem-2340	77	21	transfer	transfer	NOUN
eurjchem-2340	77	22	process	process	NOUN
eurjchem-2340	77	23	of	of	ADP
eurjchem-2340	77	24	many	many	ADJ
eurjchem-2340	77	25	organic	organic	ADJ
eurjchem-2340	77	26	reactions	reaction	NOUN
eurjchem-2340	77	27	.	.	PUNCT
eurjchem-2340	78	1	in	in	ADP
eurjchem-2340	78	2	the	the	DET
eurjchem-2340	78	3	frontier	frontier	NOUN
eurjchem-2340	78	4	orbital	orbital	ADJ
eurjchem-2340	78	5	theory	theory	NOUN
eurjchem-2340	78	6	(	(	PUNCT
eurjchem-2340	78	7	fo	fo	NOUN
eurjchem-2340	78	8	)	)	PUNCT
eurjchem-2340	78	9	,	,	PUNCT
eurjchem-2340	78	10	the	the	DET
eurjchem-2340	78	11	bonding	bond	VERB
eurjchem-2340	78	12	three	three	NUM
eurjchem-2340	78	13	-	-	PUNCT
eurjchem-2340	78	14	principles	principle	NOUN
eurjchem-2340	78	15	[	[	X
eurjchem-2340	78	16	42	42	NUM
eurjchem-2340	78	17	]	]	PUNCT
eurjchem-2340	78	18	are	be	AUX
eurjchem-2340	78	19	the	the	DET
eurjchem-2340	78	20	basic	basic	ADJ
eurjchem-2340	78	21	conditions	condition	NOUN
eurjchem-2340	78	22	for	for	ADP
eurjchem-2340	78	23	chemical	chemical	ADJ
eurjchem-2340	78	24	bonding	bonding	NOUN
eurjchem-2340	78	25	,	,	PUNCT
eurjchem-2340	78	26	of	of	ADP
eurjchem-2340	78	27	which	which	PRON
eurjchem-2340	78	28	symmetry	symmetry	NOUN
eurjchem-2340	78	29	matching	matching	NOUN
eurjchem-2340	78	30	is	be	AUX
eurjchem-2340	78	31	the	the	DET
eurjchem-2340	78	32	most	most	ADV
eurjchem-2340	78	33	critical	critical	ADJ
eurjchem-2340	78	34	.	.	PUNCT
eurjchem-2340	79	1	in	in	ADP
eurjchem-2340	79	2	order	order	NOUN
eurjchem-2340	79	3	to	to	PART
eurjchem-2340	79	4	show	show	VERB
eurjchem-2340	79	5	the	the	DET
eurjchem-2340	79	6	electron	electron	NOUN
eurjchem-2340	79	7	transfer	transfer	NOUN
eurjchem-2340	79	8	process	process	NOUN
eurjchem-2340	79	9	in	in	ADP
eurjchem-2340	79	10	nitration	nitration	NOUN
eurjchem-2340	79	11	,	,	PUNCT
eurjchem-2340	79	12	many	many	ADJ
eurjchem-2340	79	13	structures	structure	NOUN
eurjchem-2340	79	14	are	be	AUX
eurjchem-2340	79	15	attached	attach	VERB
eurjchem-2340	79	16	with	with	ADP
eurjchem-2340	79	17	their	their	PRON
eurjchem-2340	79	18	homo	homo	NOUN
eurjchem-2340	79	19	and	and	CCONJ
eurjchem-2340	79	20	lumo	lumo	NOUN
eurjchem-2340	79	21	images	image	NOUN
eurjchem-2340	79	22	.	.	PUNCT
eurjchem-2340	80	1	however	however	ADV
eurjchem-2340	80	2	,	,	PUNCT
eurjchem-2340	80	3	for	for	ADP
eurjchem-2340	80	4	organic	organic	ADJ
eurjchem-2340	80	5	reactions	reaction	NOUN
eurjchem-2340	80	6	,	,	PUNCT
eurjchem-2340	80	7	especially	especially	ADV
eurjchem-2340	80	8	poly	poly	ADJ
eurjchem-2340	80	9	-	-	PUNCT
eurjchem-2340	80	10	molecular	molecular	ADJ
eurjchem-2340	80	11	reactions	reaction	NOUN
eurjchem-2340	80	12	,	,	PUNCT
eurjchem-2340	80	13	the	the	DET
eurjchem-2340	80	14	frontier	frontier	NOUN
eurjchem-2340	80	15	mos	mos	NOUN
eurjchem-2340	80	16	are	be	AUX
eurjchem-2340	80	17	diverse	diverse	ADJ
eurjchem-2340	80	18	.	.	PUNCT
eurjchem-2340	81	1	the	the	DET
eurjchem-2340	81	2	homo-1	homo-1	PROPN
eurjchem-2340	81	3	or	or	CCONJ
eurjchem-2340	81	4	lumo+1	lumo+1	PROPN
eurjchem-2340	81	5	or	or	CCONJ
eurjchem-2340	81	6	other	other	ADJ
eurjchem-2340	81	7	mos	mos	NOUN
eurjchem-2340	81	8	are	be	AUX
eurjchem-2340	81	9	also	also	ADV
eurjchem-2340	81	10	often	often	ADV
eurjchem-2340	81	11	frontier	frontier	NOUN
eurjchem-2340	81	12	mos	mos	PROPN
eurjchem-2340	81	13	.	.	PUNCT
eurjchem-2340	82	1	the	the	DET
eurjchem-2340	82	2	solvent	solvent	NOUN
eurjchem-2340	82	3	of	of	ADP
eurjchem-2340	82	4	the	the	DET
eurjchem-2340	82	5	nitration	nitration	NOUN
eurjchem-2340	82	6	reaction	reaction	NOUN
eurjchem-2340	82	7	is	be	AUX
eurjchem-2340	82	8	a	a	DET
eurjchem-2340	82	9	mixture	mixture	NOUN
eurjchem-2340	82	10	of	of	ADP
eurjchem-2340	82	11	containing	contain	VERB
eurjchem-2340	82	12	strong	strong	ADJ
eurjchem-2340	82	13	polar	polar	ADJ
eurjchem-2340	82	14	hno3	hno3	NOUN
eurjchem-2340	82	15	,	,	PUNCT
eurjchem-2340	82	16	h2so4	h2so4	PROPN
eurjchem-2340	82	17	,	,	PUNCT
eurjchem-2340	82	18	h2o	h2o	PROPN
eurjchem-2340	82	19	and	and	CCONJ
eurjchem-2340	82	20	product	product	NOUN
eurjchem-2340	82	21	c6h5no2	c6h5no2	PROPN
eurjchem-2340	82	22	.	.	PUNCT
eurjchem-2340	83	1	nitration	nitration	NOUN
eurjchem-2340	83	2	is	be	AUX
eurjchem-2340	83	3	carried	carry	VERB
eurjchem-2340	83	4	out	out	ADP
eurjchem-2340	83	5	in	in	ADP
eurjchem-2340	83	6	such	such	DET
eurjchem-2340	83	7	a	a	DET
eurjchem-2340	83	8	solvent	solvent	NOUN
eurjchem-2340	83	9	,	,	PUNCT
eurjchem-2340	83	10	and	and	CCONJ
eurjchem-2340	83	11	thus	thus	ADV
eurjchem-2340	83	12	the	the	DET
eurjchem-2340	83	13	solvent	solvent	ADJ
eurjchem-2340	83	14	effect	effect	NOUN
eurjchem-2340	83	15	must	must	AUX
eurjchem-2340	83	16	be	be	AUX
eurjchem-2340	83	17	included	include	VERB
eurjchem-2340	83	18	in	in	ADP
eurjchem-2340	83	19	the	the	DET
eurjchem-2340	83	20	dft	dft	PROPN
eurjchem-2340	83	21	calculation	calculation	NOUN
eurjchem-2340	83	22	.	.	PUNCT
eurjchem-2340	84	1	however	however	ADV
eurjchem-2340	84	2	,	,	PUNCT
eurjchem-2340	84	3	the	the	DET
eurjchem-2340	84	4	gaussian	gaussian	ADJ
eurjchem-2340	84	5	program	program	NOUN
eurjchem-2340	84	6	can	can	AUX
eurjchem-2340	84	7	not	not	PART
eurjchem-2340	84	8	calculate	calculate	VERB
eurjchem-2340	84	9	the	the	DET
eurjchem-2340	84	10	solvent	solvent	ADJ
eurjchem-2340	84	11	effect	effect	NOUN
eurjchem-2340	84	12	of	of	ADP
eurjchem-2340	84	13	the	the	DET
eurjchem-2340	84	14	two	two	NUM
eurjchem-2340	84	15	strong	strong	ADJ
eurjchem-2340	84	16	acids	acid	NOUN
eurjchem-2340	84	17	.	.	PUNCT
eurjchem-2340	85	1	in	in	ADP
eurjchem-2340	85	2	order	order	NOUN
eurjchem-2340	85	3	to	to	PART
eurjchem-2340	85	4	estimate	estimate	VERB
eurjchem-2340	85	5	the	the	DET
eurjchem-2340	85	6	solvent	solvent	ADJ
eurjchem-2340	85	7	effect	effect	NOUN
eurjchem-2340	85	8	of	of	ADP
eurjchem-2340	85	9	the	the	DET
eurjchem-2340	85	10	nitration	nitration	NOUN
eurjchem-2340	85	11	,	,	PUNCT
eurjchem-2340	85	12	hconh2	hconh2	PROPN
eurjchem-2340	85	13	(	(	PUNCT
eurjchem-2340	85	14	ε	ε	PROPN
eurjchem-2340	85	15	=	=	SYM
eurjchem-2340	85	16	108.9	108.9	NUM
eurjchem-2340	85	17	)	)	PUNCT
eurjchem-2340	85	18	is	be	AUX
eurjchem-2340	85	19	used	use	VERB
eurjchem-2340	85	20	as	as	ADP
eurjchem-2340	85	21	solvents	solvent	NOUN
eurjchem-2340	85	22	to	to	PART
eurjchem-2340	85	23	perform	perform	VERB
eurjchem-2340	85	24	the	the	DET
eurjchem-2340	85	25	simulation	simulation	NOUN
eurjchem-2340	85	26	calculation	calculation	NOUN
eurjchem-2340	85	27	.	.	PUNCT
eurjchem-2340	86	1	hconh2	hconh2	PROPN
eurjchem-2340	86	2	was	be	AUX
eurjchem-2340	86	3	chosen	choose	VERB
eurjchem-2340	86	4	because	because	SCONJ
eurjchem-2340	86	5	it	it	PRON
eurjchem-2340	86	6	has	have	VERB
eurjchem-2340	86	7	the	the	DET
eurjchem-2340	86	8	highest	high	ADJ
eurjchem-2340	86	9	polarity	polarity	NOUN
eurjchem-2340	86	10	(	(	PUNCT
eurjchem-2340	86	11	h2so4	h2so4	PROPN
eurjchem-2340	86	12	ε	ε	PROPN
eurjchem-2340	87	1	≌	≌	PROPN
eurjchem-2340	87	2	100	100	NUM
eurjchem-2340	87	3	)	)	PUNCT
eurjchem-2340	87	4	,	,	PUNCT
eurjchem-2340	87	5	and	and	CCONJ
eurjchem-2340	87	6	it	it	PRON
eurjchem-2340	87	7	had	have	AUX
eurjchem-2340	87	8	already	already	ADV
eurjchem-2340	87	9	been	be	AUX
eurjchem-2340	87	10	used	use	VERB
eurjchem-2340	87	11	in	in	ADP
eurjchem-2340	87	12	a	a	DET
eurjchem-2340	87	13	study	study	NOUN
eurjchem-2340	88	1	[	[	X
eurjchem-2340	88	2	32	32	NUM
eurjchem-2340	88	3	]	]	PUNCT
eurjchem-2340	88	4	of	of	ADP
eurjchem-2340	88	5	the	the	DET
eurjchem-2340	88	6	benzene	benzene	NOUN
eurjchem-2340	88	7	nitration	nitration	NOUN
eurjchem-2340	88	8	mechanism	mechanism	NOUN
eurjchem-2340	88	9	performed	perform	VERB
eurjchem-2340	88	10	by	by	ADP
eurjchem-2340	88	11	dft	dft	PROPN
eurjchem-2340	88	12	calculation	calculation	NOUN
eurjchem-2340	88	13	.	.	PUNCT
eurjchem-2340	89	1	the	the	DET
eurjchem-2340	89	2	tomasi	tomasi	PROPN
eurjchem-2340	89	3	’s	’s	PART
eurjchem-2340	89	4	polarizable	polarizable	ADJ
eurjchem-2340	89	5	continuum	continuum	ADJ
eurjchem-2340	89	6	model	model	NOUN
eurjchem-2340	89	7	iefpcm	iefpcm	PROPN
eurjchem-2340	89	8	[	[	X
eurjchem-2340	89	9	43	43	NUM
eurjchem-2340	89	10	-	-	SYM
eurjchem-2340	89	11	46	46	NUM
eurjchem-2340	89	12	]	]	PUNCT
eurjchem-2340	89	13	is	be	AUX
eurjchem-2340	89	14	used	use	VERB
eurjchem-2340	89	15	to	to	PART
eurjchem-2340	89	16	calculate	calculate	VERB
eurjchem-2340	89	17	the	the	DET
eurjchem-2340	89	18	solvent	solvent	ADJ
eurjchem-2340	89	19	effects	effect	NOUN
eurjchem-2340	89	20	.	.	PUNCT
eurjchem-2340	90	1	in	in	ADP
eurjchem-2340	90	2	the	the	DET
eurjchem-2340	90	3	study	study	NOUN
eurjchem-2340	90	4	,	,	PUNCT
eurjchem-2340	90	5	the	the	DET
eurjchem-2340	90	6	energies	energy	NOUN
eurjchem-2340	90	7	obtained	obtain	VERB
eurjchem-2340	90	8	by	by	ADP
eurjchem-2340	90	9	the	the	DET
eurjchem-2340	90	10	dft	dft	PROPN
eurjchem-2340	90	11	calculation	calculation	NOUN
eurjchem-2340	90	12	all	all	PRON
eurjchem-2340	90	13	have	have	AUX
eurjchem-2340	90	14	included	include	VERB
eurjchem-2340	90	15	the	the	DET
eurjchem-2340	90	16	zero	zero	NUM
eurjchem-2340	90	17	-	-	PUNCT
eurjchem-2340	90	18	point	point	NOUN
eurjchem-2340	90	19	correction	correction	NOUN
eurjchem-2340	90	20	and	and	CCONJ
eurjchem-2340	90	21	the	the	DET
eurjchem-2340	90	22	thermal	thermal	ADJ
eurjchem-2340	90	23	correction	correction	NOUN
eurjchem-2340	90	24	to	to	ADP
eurjchem-2340	90	25	the	the	DET
eurjchem-2340	90	26	gibbs	gibbs	PROPN
eurjchem-2340	90	27	free	free	ADJ
eurjchem-2340	90	28	energy	energy	NOUN
eurjchem-2340	90	29	,	,	PUNCT
eurjchem-2340	90	30	which	which	PRON
eurjchem-2340	90	31	allows	allow	VERB
eurjchem-2340	90	32	the	the	DET
eurjchem-2340	90	33	calculation	calculation	NOUN
eurjchem-2340	90	34	to	to	PART
eurjchem-2340	90	35	obtain	obtain	VERB
eurjchem-2340	90	36	the	the	DET
eurjchem-2340	90	37	ea	ea	NOUN
eurjchem-2340	90	38	and	and	CCONJ
eurjchem-2340	90	39	δe	δe	PROPN
eurjchem-2340	90	40	*	*	NOUN
eurjchem-2340	90	41	,	,	PUNCT
eurjchem-2340	90	42	reaction	reaction	NOUN
eurjchem-2340	90	43	heat	heat	NOUN
eurjchem-2340	90	44	δhσ	δhσ	NOUN
eurjchem-2340	90	45	and	and	CCONJ
eurjchem-2340	90	46	δhp	δhp	NOUN
eurjchem-2340	90	47	of	of	ADP
eurjchem-2340	90	48	the	the	DET
eurjchem-2340	90	49	three	three	NUM
eurjchem-2340	90	50	hongchang	hongchang	PROPN
eurjchem-2340	90	51	shi	shi	PROPN
eurjchem-2340	90	52	/	/	SYM
eurjchem-2340	90	53	european	european	PROPN
eurjchem-2340	90	54	journal	journal	PROPN
eurjchem-2340	90	55	of	of	ADP
eurjchem-2340	90	56	chemistry	chemistry	NOUN
eurjchem-2340	90	57	14	14	NUM
eurjchem-2340	90	58	(	(	PUNCT
eurjchem-2340	90	59	1	1	NUM
eurjchem-2340	90	60	)	)	PUNCT
eurjchem-2340	90	61	(	(	PUNCT
eurjchem-2340	90	62	2023	2023	NUM
eurjchem-2340	90	63	)	)	PUNCT
eurjchem-2340	90	64	39	39	NUM
eurjchem-2340	90	65	-	-	SYM
eurjchem-2340	90	66	52	52	NUM
eurjchem-2340	90	67	41	41	NUM
eurjchem-2340	90	68	2023	2023	NUM
eurjchem-2340	90	69	–	–	PUNCT
eurjchem-2340	90	70	european	european	ADJ
eurjchem-2340	90	71	journal	journal	NOUN
eurjchem-2340	90	72	of	of	ADP
eurjchem-2340	90	73	chemistry	chemistry	NOUN
eurjchem-2340	90	74	–	–	PUNCT
eurjchem-2340	90	75	cc	cc	NOUN
eurjchem-2340	90	76	by	by	ADP
eurjchem-2340	90	77	nc	nc	PROPN
eurjchem-2340	90	78	–	–	PUNCT
eurjchem-2340	90	79	doi	doi	NOUN
eurjchem-2340	90	80	:	:	PUNCT
eurjchem-2340	90	81	10.5155	10.5155	NUM
eurjchem-2340	90	82	/	/	SYM
eurjchem-2340	90	83	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	90	84	-	-	ADJ
eurjchem-2340	90	85	52.2340	52.2340	NUM
eurjchem-2340	90	86	scheme	scheme	NOUN
eurjchem-2340	90	87	2	2	NUM
eurjchem-2340	90	88	.	.	PUNCT
eurjchem-2340	90	89	generating	generate	VERB
eurjchem-2340	90	90	no2	no2	NOUN
eurjchem-2340	90	91	+	+	CCONJ
eurjchem-2340	90	92	and	and	CCONJ
eurjchem-2340	90	93	h3o+	h3o+	VERB
eurjchem-2340	90	94	by	by	ADP
eurjchem-2340	90	95	hno3	hno3	PROPN
eurjchem-2340	90	96	+	+	CCONJ
eurjchem-2340	90	97	2h2so4	2h2so4	NUM
eurjchem-2340	90	98	in	in	ADP
eurjchem-2340	90	99	the	the	DET
eurjchem-2340	90	100	textbook	textbook	NOUN
eurjchem-2340	90	101	mechanism	mechanism	NOUN
eurjchem-2340	90	102	.	.	PUNCT
eurjchem-2340	91	1	(	(	PUNCT
eurjchem-2340	91	2	a	a	X
eurjchem-2340	91	3	)	)	PUNCT
eurjchem-2340	91	4	h2so4	h2so4	PROPN
eurjchem-2340	91	5	⇋	⇋	PUNCT
eurjchem-2340	92	1	hso4	hso4	PROPN
eurjchem-2340	92	2	⎺	⎺	PROPN
eurjchem-2340	92	3	+	+	CCONJ
eurjchem-2340	92	4	h+	h+	X
eurjchem-2340	92	5	(	(	PUNCT
eurjchem-2340	92	6	b	b	NOUN
eurjchem-2340	92	7	)	)	PUNCT
eurjchem-2340	92	8	ho	ho	ADJ
eurjchem-2340	92	9	-	-	PUNCT
eurjchem-2340	92	10	no2	no2	NOUN
eurjchem-2340	92	11	+	+	CCONJ
eurjchem-2340	92	12	h+	h+	X
eurjchem-2340	92	13	⇋	⇋	PUNCT
eurjchem-2340	93	1	h2o+-no2	h2o+-no2	X
eurjchem-2340	93	2	(	(	PUNCT
eurjchem-2340	93	3	3	3	NUM
eurjchem-2340	93	4	)	)	PUNCT
eurjchem-2340	93	5	(	(	PUNCT
eurjchem-2340	93	6	4	4	X
eurjchem-2340	93	7	)	)	PUNCT
eurjchem-2340	93	8	steps	step	NOUN
eurjchem-2340	93	9	at	at	ADP
eurjchem-2340	93	10	default	default	NOUN
eurjchem-2340	93	11	298.15	298.15	NUM
eurjchem-2340	93	12	k	k	NOUN
eurjchem-2340	93	13	,	,	PUNCT
eurjchem-2340	93	14	and	and	CCONJ
eurjchem-2340	93	15	enables	enable	VERB
eurjchem-2340	93	16	the	the	DET
eurjchem-2340	93	17	data	datum	NOUN
eurjchem-2340	93	18	obtained	obtain	VERB
eurjchem-2340	93	19	from	from	ADP
eurjchem-2340	93	20	the	the	DET
eurjchem-2340	93	21	dft	dft	PROPN
eurjchem-2340	93	22	calculation	calculation	NOUN
eurjchem-2340	93	23	to	to	PART
eurjchem-2340	93	24	be	be	AUX
eurjchem-2340	93	25	compared	compare	VERB
eurjchem-2340	93	26	with	with	ADP
eurjchem-2340	93	27	the	the	DET
eurjchem-2340	93	28	experimental	experimental	ADJ
eurjchem-2340	93	29	data	datum	NOUN
eurjchem-2340	93	30	.	.	PUNCT
eurjchem-2340	94	1	3	3	X
eurjchem-2340	94	2	.	.	NOUN
eurjchem-2340	94	3	results	result	NOUN
eurjchem-2340	94	4	and	and	CCONJ
eurjchem-2340	94	5	discussions	discussion	NOUN
eurjchem-2340	94	6	3.1	3.1	NUM
eurjchem-2340	94	7	.	.	PUNCT
eurjchem-2340	95	1	generation	generation	NOUN
eurjchem-2340	95	2	of	of	ADP
eurjchem-2340	95	3	no2	no2	NOUN
eurjchem-2340	95	4	+	+	CCONJ
eurjchem-2340	95	5	in	in	ADP
eurjchem-2340	95	6	textbook	textbook	NOUN
eurjchem-2340	95	7	mechanism	mechanism	NOUN
eurjchem-2340	95	8	is	be	AUX
eurjchem-2340	95	9	a	a	DET
eurjchem-2340	95	10	wrong	wrong	ADJ
eurjchem-2340	95	11	description	description	NOUN
eurjchem-2340	95	12	for	for	ADP
eurjchem-2340	95	13	the	the	DET
eurjchem-2340	95	14	nitration	nitration	NOUN
eurjchem-2340	95	15	of	of	ADP
eurjchem-2340	95	16	benzene	benzene	NOUN
eurjchem-2340	95	17	,	,	PUNCT
eurjchem-2340	95	18	the	the	DET
eurjchem-2340	95	19	electrophile	electrophile	ADJ
eurjchem-2340	95	20	no2	no2	NOUN
eurjchem-2340	95	21	+	+	CCONJ
eurjchem-2340	95	22	must	must	AUX
eurjchem-2340	95	23	first	first	ADV
eurjchem-2340	95	24	be	be	AUX
eurjchem-2340	95	25	generated	generate	VERB
eurjchem-2340	95	26	,	,	PUNCT
eurjchem-2340	95	27	as	as	SCONJ
eurjchem-2340	95	28	shown	show	VERB
eurjchem-2340	95	29	in	in	ADP
eurjchem-2340	95	30	step	step	NOUN
eurjchem-2340	95	31	1	1	NUM
eurjchem-2340	95	32	in	in	ADP
eurjchem-2340	95	33	scheme	scheme	NOUN
eurjchem-2340	95	34	1	1	NUM
eurjchem-2340	95	35	.	.	PUNCT
eurjchem-2340	96	1	step	step	NOUN
eurjchem-2340	96	2	1	1	NUM
eurjchem-2340	96	3	is	be	AUX
eurjchem-2340	96	4	a	a	DET
eurjchem-2340	96	5	reaction	reaction	NOUN
eurjchem-2340	96	6	between	between	ADP
eurjchem-2340	96	7	one	one	NUM
eurjchem-2340	96	8	nitric	nitric	ADJ
eurjchem-2340	96	9	acid	acid	NOUN
eurjchem-2340	96	10	and	and	CCONJ
eurjchem-2340	96	11	two	two	NUM
eurjchem-2340	96	12	sulfuric	sulfuric	ADJ
eurjchem-2340	96	13	acid	acid	NOUN
eurjchem-2340	96	14	molecules	molecule	NOUN
eurjchem-2340	96	15	.	.	PUNCT
eurjchem-2340	97	1	the	the	DET
eurjchem-2340	97	2	product	product	NOUN
eurjchem-2340	97	3	is	be	AUX
eurjchem-2340	97	4	1	1	NUM
eurjchem-2340	97	5	no2	no2	NOUN
eurjchem-2340	97	6	+	+	NOUN
eurjchem-2340	97	7	,	,	PUNCT
eurjchem-2340	97	8	1	1	NUM
eurjchem-2340	97	9	h3o+	h3o+	NOUN
eurjchem-2340	97	10	,	,	PUNCT
eurjchem-2340	97	11	and	and	CCONJ
eurjchem-2340	97	12	2	2	NUM
eurjchem-2340	97	13	hso4	hso4	PROPN
eurjchem-2340	97	14	⎺	⎺	PROPN
eurjchem-2340	97	15	.	.	PUNCT
eurjchem-2340	98	1	how	how	SCONJ
eurjchem-2340	98	2	did	do	VERB
eurjchem-2340	98	3	the	the	DET
eurjchem-2340	98	4	no2	no2	NOUN
eurjchem-2340	98	5	+	+	CCONJ
eurjchem-2340	98	6	and	and	CCONJ
eurjchem-2340	98	7	h3o+	h3o+	PRON
eurjchem-2340	98	8	formed	form	VERB
eurjchem-2340	98	9	?	?	PUNCT
eurjchem-2340	99	1	some	some	DET
eurjchem-2340	99	2	textbooks	textbook	NOUN
eurjchem-2340	99	3	[	[	X
eurjchem-2340	99	4	1,4	1,4	NUM
eurjchem-2340	99	5	]	]	PUNCT
eurjchem-2340	99	6	already	already	ADV
eurjchem-2340	99	7	explain	explain	VERB
eurjchem-2340	99	8	:	:	PUNCT
eurjchem-2340	99	9	step	step	NOUN
eurjchem-2340	99	10	1	1	NUM
eurjchem-2340	99	11	in	in	ADP
eurjchem-2340	99	12	scheme	scheme	NOUN
eurjchem-2340	99	13	1	1	NUM
eurjchem-2340	99	14	is	be	AUX
eurjchem-2340	99	15	a	a	DET
eurjchem-2340	99	16	three	three	NUM
eurjchem-2340	99	17	-	-	PUNCT
eurjchem-2340	99	18	step	step	NOUN
eurjchem-2340	99	19	reaction	reaction	NOUN
eurjchem-2340	99	20	as	as	SCONJ
eurjchem-2340	99	21	shown	show	VERB
eurjchem-2340	99	22	in	in	ADP
eurjchem-2340	99	23	scheme	scheme	NOUN
eurjchem-2340	99	24	2	2	NUM
eurjchem-2340	99	25	.	.	PUNCT
eurjchem-2340	99	26	step	step	NOUN
eurjchem-2340	99	27	1	1	NUM
eurjchem-2340	99	28	in	in	ADP
eurjchem-2340	99	29	scheme	scheme	NOUN
eurjchem-2340	99	30	2	2	NUM
eurjchem-2340	99	31	generates	generate	VERB
eurjchem-2340	99	32	a	a	DET
eurjchem-2340	99	33	key	key	ADJ
eurjchem-2340	99	34	active	active	ADJ
eurjchem-2340	99	35	intermediate	intermediate	NOUN
eurjchem-2340	99	36	through	through	ADP
eurjchem-2340	99	37	the	the	DET
eurjchem-2340	99	38	automatic	automatic	ADJ
eurjchem-2340	99	39	proton	proton	NOUN
eurjchem-2340	99	40	transfer	transfer	NOUN
eurjchem-2340	99	41	to	to	ADP
eurjchem-2340	99	42	hno3	hno3	PROPN
eurjchem-2340	99	43	,	,	PUNCT
eurjchem-2340	99	44	σcomplex	σcomplex	ADJ
eurjchem-2340	99	45	h2o+-no2	h2o+-no2	NOUN
eurjchem-2340	99	46	.	.	PUNCT
eurjchem-2340	100	1	step	step	NOUN
eurjchem-2340	100	2	2	2	NUM
eurjchem-2340	100	3	in	in	ADP
eurjchem-2340	100	4	scheme	scheme	NOUN
eurjchem-2340	100	5	2	2	NUM
eurjchem-2340	100	6	is	be	AUX
eurjchem-2340	100	7	the	the	DET
eurjchem-2340	100	8	formation	formation	NOUN
eurjchem-2340	100	9	of	of	ADP
eurjchem-2340	100	10	no2	no2	NOUN
eurjchem-2340	100	11	+	+	X
eurjchem-2340	100	12	by	by	ADP
eurjchem-2340	100	13	a	a	DET
eurjchem-2340	100	14	spontaneous	spontaneous	ADJ
eurjchem-2340	100	15	dissociation	dissociation	NOUN
eurjchem-2340	100	16	of	of	ADP
eurjchem-2340	100	17	the	the	DET
eurjchem-2340	100	18	σ	σ	NOUN
eurjchem-2340	100	19	-	-	PUNCT
eurjchem-2340	100	20	complex	complex	NOUN
eurjchem-2340	100	21	.	.	PUNCT
eurjchem-2340	101	1	finally	finally	ADV
eurjchem-2340	101	2	,	,	PUNCT
eurjchem-2340	101	3	another	another	DET
eurjchem-2340	101	4	product	product	NOUN
eurjchem-2340	101	5	h2o	h2o	VERB
eurjchem-2340	101	6	from	from	ADP
eurjchem-2340	101	7	step	step	NOUN
eurjchem-2340	101	8	2	2	NUM
eurjchem-2340	101	9	in	in	ADP
eurjchem-2340	101	10	scheme	scheme	NOUN
eurjchem-2340	101	11	2	2	NUM
eurjchem-2340	101	12	is	be	AUX
eurjchem-2340	101	13	protonated	protonate	VERB
eurjchem-2340	101	14	by	by	ADP
eurjchem-2340	101	15	the	the	DET
eurjchem-2340	101	16	second	second	ADJ
eurjchem-2340	101	17	h2so4	h2so4	PROPN
eurjchem-2340	101	18	molecule	molecule	NOUN
eurjchem-2340	101	19	to	to	PART
eurjchem-2340	101	20	form	form	VERB
eurjchem-2340	101	21	h3o+	h3o+	PROPN
eurjchem-2340	101	22	in	in	ADP
eurjchem-2340	101	23	step	step	NOUN
eurjchem-2340	101	24	3	3	NUM
eurjchem-2340	101	25	(	(	PUNCT
eurjchem-2340	101	26	scheme	scheme	NOUN
eurjchem-2340	101	27	2	2	NUM
eurjchem-2340	101	28	)	)	PUNCT
eurjchem-2340	101	29	.	.	PUNCT
eurjchem-2340	102	1	however	however	ADV
eurjchem-2340	102	2	,	,	PUNCT
eurjchem-2340	102	3	the	the	DET
eurjchem-2340	102	4	study	study	NOUN
eurjchem-2340	102	5	shows	show	VERB
eurjchem-2340	102	6	that	that	SCONJ
eurjchem-2340	102	7	the	the	DET
eurjchem-2340	102	8	three	three	NUM
eurjchem-2340	102	9	steps	step	NOUN
eurjchem-2340	102	10	1	1	NUM
eurjchem-2340	102	11	-	-	SYM
eurjchem-2340	102	12	3	3	NUM
eurjchem-2340	102	13	in	in	ADP
eurjchem-2340	102	14	scheme	scheme	NOUN
eurjchem-2340	102	15	2	2	NUM
eurjchem-2340	102	16	all	all	PRON
eurjchem-2340	102	17	are	be	AUX
eurjchem-2340	102	18	wrong	wrong	ADJ
eurjchem-2340	102	19	.	.	PUNCT
eurjchem-2340	103	1	first	first	ADV
eurjchem-2340	103	2	,	,	PUNCT
eurjchem-2340	103	3	the	the	DET
eurjchem-2340	103	4	σ	σ	NOUN
eurjchem-2340	103	5	-	-	PUNCT
eurjchem-2340	103	6	complex	complex	NOUN
eurjchem-2340	103	7	h2o+-no2	h2o+-no2	PUNCT
eurjchem-2340	103	8	can	can	AUX
eurjchem-2340	103	9	not	not	PART
eurjchem-2340	103	10	be	be	AUX
eurjchem-2340	103	11	formed	form	VERB
eurjchem-2340	103	12	in	in	ADP
eurjchem-2340	103	13	mixed	mixed	ADJ
eurjchem-2340	103	14	acid	acid	NOUN
eurjchem-2340	103	15	.	.	PUNCT
eurjchem-2340	104	1	second	second	ADJ
eurjchem-2340	104	2	,	,	PUNCT
eurjchem-2340	104	3	here	here	ADV
eurjchem-2340	104	4	h2o	h2o	PROPN
eurjchem-2340	104	5	can	can	AUX
eurjchem-2340	104	6	not	not	PART
eurjchem-2340	104	7	also	also	ADV
eurjchem-2340	104	8	be	be	AUX
eurjchem-2340	104	9	protonated	protonate	VERB
eurjchem-2340	104	10	by	by	ADP
eurjchem-2340	104	11	h2so4	h2so4	PROPN
eurjchem-2340	104	12	to	to	ADP
eurjchem-2340	104	13	h3o+	h3o+	PROPN
eurjchem-2340	104	14	because	because	SCONJ
eurjchem-2340	104	15	the	the	DET
eurjchem-2340	104	16	h2so4	h2so4	PROPN
eurjchem-2340	104	17	molecule	molecule	NOUN
eurjchem-2340	104	18	is	be	AUX
eurjchem-2340	104	19	not	not	PART
eurjchem-2340	104	20	in	in	ADP
eurjchem-2340	104	21	water	water	NOUN
eurjchem-2340	104	22	but	but	CCONJ
eurjchem-2340	104	23	is	be	AUX
eurjchem-2340	104	24	in	in	ADP
eurjchem-2340	104	25	mixed	mixed	ADJ
eurjchem-2340	104	26	acid	acid	NOUN
eurjchem-2340	104	27	.	.	PUNCT
eurjchem-2340	105	1	note	note	VERB
eurjchem-2340	105	2	that	that	SCONJ
eurjchem-2340	105	3	,	,	PUNCT
eurjchem-2340	105	4	in	in	ADP
eurjchem-2340	105	5	some	some	DET
eurjchem-2340	105	6	textbooks	textbook	NOUN
eurjchem-2340	105	7	[	[	X
eurjchem-2340	105	8	1,3	1,3	NUM
eurjchem-2340	105	9	]	]	PUNCT
eurjchem-2340	105	10	,	,	PUNCT
eurjchem-2340	105	11	step	step	NOUN
eurjchem-2340	105	12	1	1	NUM
eurjchem-2340	105	13	in	in	ADP
eurjchem-2340	105	14	scheme	scheme	NOUN
eurjchem-2340	105	15	1	1	NUM
eurjchem-2340	105	16	is	be	AUX
eurjchem-2340	105	17	hno3	hno3	PROPN
eurjchem-2340	106	1	+	+	CCONJ
eurjchem-2340	107	1	h2so4	h2so4	PROPN
eurjchem-2340	107	2	⇋	⇋	PUNCT
eurjchem-2340	108	1	no2	no2	NOUN
eurjchem-2340	108	2	+	+	X
eurjchem-2340	108	3	+	+	NUM
eurjchem-2340	108	4	h2o	h2o	NOUN
eurjchem-2340	108	5	+	+	CCONJ
eurjchem-2340	108	6	hso4-	hso4-	NOUN
eurjchem-2340	108	7	,	,	PUNCT
eurjchem-2340	108	8	so	so	ADV
eurjchem-2340	108	9	only	only	ADJ
eurjchem-2340	108	10	steps	step	NOUN
eurjchem-2340	108	11	1	1	NUM
eurjchem-2340	108	12	and	and	CCONJ
eurjchem-2340	108	13	2	2	NUM
eurjchem-2340	108	14	in	in	ADP
eurjchem-2340	108	15	scheme	scheme	NOUN
eurjchem-2340	108	16	2	2	NUM
eurjchem-2340	108	17	exist	exist	NOUN
eurjchem-2340	108	18	.	.	PUNCT
eurjchem-2340	109	1	of	of	ADP
eurjchem-2340	109	2	course	course	NOUN
eurjchem-2340	109	3	,	,	PUNCT
eurjchem-2340	109	4	these	these	DET
eurjchem-2340	109	5	two	two	NUM
eurjchem-2340	109	6	steps	step	NOUN
eurjchem-2340	109	7	are	be	AUX
eurjchem-2340	109	8	also	also	ADV
eurjchem-2340	109	9	wrong	wrong	ADJ
eurjchem-2340	109	10	.	.	PUNCT
eurjchem-2340	110	1	the	the	DET
eurjchem-2340	110	2	dft	dft	PROPN
eurjchem-2340	110	3	calculation	calculation	NOUN
eurjchem-2340	110	4	shows	show	VERB
eurjchem-2340	110	5	that	that	SCONJ
eurjchem-2340	110	6	hno3	hno3	PROPN
eurjchem-2340	110	7	and	and	CCONJ
eurjchem-2340	110	8	h2so4	h2so4	PROPN
eurjchem-2340	110	9	or	or	CCONJ
eurjchem-2340	110	10	2hno3	2hno3	PROPN
eurjchem-2340	110	11	can	can	AUX
eurjchem-2340	110	12	not	not	PART
eurjchem-2340	110	13	react	react	VERB
eurjchem-2340	110	14	spontaneously	spontaneously	ADV
eurjchem-2340	110	15	to	to	PART
eurjchem-2340	110	16	form	form	VERB
eurjchem-2340	110	17	σ	σ	NOUN
eurjchem-2340	110	18	-	-	PUNCT
eurjchem-2340	110	19	complex	complex	ADJ
eurjchem-2340	110	20	h2o+-no2	h2o+-no2	NOUN
eurjchem-2340	110	21	.	.	PUNCT
eurjchem-2340	111	1	then	then	ADV
eurjchem-2340	111	2	,	,	PUNCT
eurjchem-2340	111	3	how	how	SCONJ
eurjchem-2340	111	4	is	be	AUX
eurjchem-2340	111	5	the	the	DET
eurjchem-2340	111	6	h2o+-no2	h2o+-no2	NOUN
eurjchem-2340	111	7	in	in	ADP
eurjchem-2340	111	8	the	the	DET
eurjchem-2340	111	9	textbooks	textbook	NOUN
eurjchem-2340	111	10	formed	form	VERB
eurjchem-2340	111	11	?	?	PUNCT
eurjchem-2340	112	1	apparently	apparently	ADV
eurjchem-2340	112	2	,	,	PUNCT
eurjchem-2340	112	3	it	it	PRON
eurjchem-2340	112	4	is	be	AUX
eurjchem-2340	112	5	a	a	DET
eurjchem-2340	112	6	classic	classic	ADJ
eurjchem-2340	112	7	acid	acid	NOUN
eurjchem-2340	112	8	-	-	PUNCT
eurjchem-2340	112	9	base	base	NOUN
eurjchem-2340	112	10	neutralization	neutralization	NOUN
eurjchem-2340	112	11	process	process	NOUN
eurjchem-2340	112	12	[	[	X
eurjchem-2340	112	13	5	5	NUM
eurjchem-2340	112	14	]	]	PUNCT
eurjchem-2340	112	15	,	,	PUNCT
eurjchem-2340	112	16	hno3	hno3	PROPN
eurjchem-2340	112	17	+	+	CCONJ
eurjchem-2340	112	18	h2so4	h2so4	PROPN
eurjchem-2340	112	19	is	be	AUX
eurjchem-2340	112	20	through	through	ADP
eurjchem-2340	112	21	the	the	DET
eurjchem-2340	112	22	reaction	reaction	NOUN
eurjchem-2340	112	23	in	in	ADP
eurjchem-2340	112	24	equation	equation	NOUN
eurjchem-2340	112	25	(	(	PUNCT
eurjchem-2340	112	26	3	3	NUM
eurjchem-2340	112	27	)	)	PUNCT
eurjchem-2340	112	28	.	.	PUNCT
eurjchem-2340	113	1	however	however	ADV
eurjchem-2340	113	2	,	,	PUNCT
eurjchem-2340	113	3	in	in	ADP
eurjchem-2340	113	4	mixed	mixed	ADJ
eurjchem-2340	113	5	acid	acid	NOUN
eurjchem-2340	113	6	,	,	PUNCT
eurjchem-2340	113	7	there	there	PRON
eurjchem-2340	113	8	is	be	VERB
eurjchem-2340	113	9	no	no	DET
eurjchem-2340	113	10	such	such	ADJ
eurjchem-2340	113	11	h2so4	h2so4	PROPN
eurjchem-2340	113	12	automatic	automatic	ADJ
eurjchem-2340	113	13	dissociation	dissociation	NOUN
eurjchem-2340	113	14	to	to	PART
eurjchem-2340	113	15	form	form	VERB
eurjchem-2340	113	16	the	the	DET
eurjchem-2340	113	17	free	free	ADJ
eurjchem-2340	113	18	h+	h+	PROPN
eurjchem-2340	113	19	,	,	PUNCT
eurjchem-2340	113	20	because	because	SCONJ
eurjchem-2340	113	21	the	the	DET
eurjchem-2340	113	22	o	o	ADJ
eurjchem-2340	113	23	-	-	ADJ
eurjchem-2340	113	24	h	h	ADJ
eurjchem-2340	113	25	bond	bond	NOUN
eurjchem-2340	113	26	in	in	ADP
eurjchem-2340	113	27	the	the	DET
eurjchem-2340	113	28	h2so4	h2so4	PROPN
eurjchem-2340	113	29	or	or	CCONJ
eurjchem-2340	113	30	hno3	hno3	PROPN
eurjchem-2340	113	31	molecule	molecule	NOUN
eurjchem-2340	113	32	is	be	AUX
eurjchem-2340	113	33	an	an	DET
eurjchem-2340	113	34	σ	σ	NOUN
eurjchem-2340	113	35	-	-	PUNCT
eurjchem-2340	113	36	bond	bond	NOUN
eurjchem-2340	113	37	with	with	ADP
eurjchem-2340	113	38	high	high	ADJ
eurjchem-2340	113	39	strength	strength	NOUN
eurjchem-2340	113	40	,	,	PUNCT
eurjchem-2340	113	41	so	so	SCONJ
eurjchem-2340	113	42	there	there	PRON
eurjchem-2340	113	43	is	be	VERB
eurjchem-2340	113	44	no	no	DET
eurjchem-2340	113	45	automatic	automatic	ADJ
eurjchem-2340	113	46	protonation	protonation	NOUN
eurjchem-2340	113	47	either	either	ADV
eurjchem-2340	113	48	.	.	PUNCT
eurjchem-2340	114	1	the	the	DET
eurjchem-2340	114	2	1	1	NUM
eurjchem-2340	114	3	is	be	AUX
eurjchem-2340	114	4	the	the	DET
eurjchem-2340	114	5	optimized	optimize	VERB
eurjchem-2340	114	6	initial	initial	ADJ
eurjchem-2340	114	7	structural	structural	NOUN
eurjchem-2340	114	8	of	of	ADP
eurjchem-2340	114	9	h2so4	h2so4	PROPN
eurjchem-2340	114	10	(	(	PUNCT
eurjchem-2340	114	11	figure	figure	NOUN
eurjchem-2340	114	12	1	1	NUM
eurjchem-2340	114	13	)	)	PUNCT
eurjchem-2340	114	14	and	and	CCONJ
eurjchem-2340	114	15	2	2	NUM
eurjchem-2340	114	16	is	be	AUX
eurjchem-2340	114	17	the	the	DET
eurjchem-2340	114	18	optimized	optimize	VERB
eurjchem-2340	114	19	product	product	NOUN
eurjchem-2340	114	20	structure	structure	NOUN
eurjchem-2340	114	21	after	after	SCONJ
eurjchem-2340	114	22	h2so4	h2so4	PROPN
eurjchem-2340	114	23	being	be	AUX
eurjchem-2340	114	24	dissociated	dissociate	VERB
eurjchem-2340	114	25	(	(	PUNCT
eurjchem-2340	114	26	figure	figure	NOUN
eurjchem-2340	114	27	1	1	NUM
eurjchem-2340	114	28	)	)	PUNCT
eurjchem-2340	114	29	.	.	PUNCT
eurjchem-2340	115	1	from	from	ADP
eurjchem-2340	115	2	1	1	NUM
eurjchem-2340	115	3	and	and	CCONJ
eurjchem-2340	115	4	2	2	NUM
eurjchem-2340	115	5	(	(	PUNCT
eurjchem-2340	115	6	figure	figure	NOUN
eurjchem-2340	115	7	1	1	NUM
eurjchem-2340	115	8	)	)	PUNCT
eurjchem-2340	115	9	,	,	PUNCT
eurjchem-2340	115	10	the	the	DET
eurjchem-2340	115	11	dissociation	dissociation	NOUN
eurjchem-2340	115	12	energy	energy	NOUN
eurjchem-2340	115	13	is	be	AUX
eurjchem-2340	115	14	δe	δe	ADP
eurjchem-2340	115	15	=	=	SYM
eurjchem-2340	115	16	e1	e1	PROPN
eurjchem-2340	115	17	*	*	PUNCT
eurjchem-2340	115	18	–	–	PUNCT
eurjchem-2340	115	19	e1	e1	NOUN
eurjchem-2340	115	20	=	=	SYM
eurjchem-2340	115	21	0.235030	0.235030	NUM
eurjchem-2340	115	22	a.u	a.u	PROPN
eurjchem-2340	115	23	.	.	PUNCT
eurjchem-2340	116	1	=	=	NOUN
eurjchem-2340	116	2	147.4	147.4	NUM
eurjchem-2340	116	3	kcal	kcal	NOUN
eurjchem-2340	116	4	/	/	SYM
eurjchem-2340	116	5	mol	mol	PROPN
eurjchem-2340	116	6	.	.	PUNCT
eurjchem-2340	116	7	also	also	ADV
eurjchem-2340	116	8	using	use	VERB
eurjchem-2340	116	9	ab	ab	NOUN
eurjchem-2340	116	10	-	-	PUNCT
eurjchem-2340	116	11	initio	initio	NOUN
eurjchem-2340	116	12	mp2	mp2	PROPN
eurjchem-2340	116	13	to	to	PART
eurjchem-2340	116	14	perform	perform	VERB
eurjchem-2340	116	15	this	this	DET
eurjchem-2340	116	16	calculation	calculation	NOUN
eurjchem-2340	116	17	,	,	PUNCT
eurjchem-2340	116	18	the	the	DET
eurjchem-2340	116	19	δe	δe	NOUN
eurjchem-2340	116	20	=	=	PUNCT
eurjchem-2340	116	21	0.237408	0.237408	NUM
eurjchem-2340	116	22	a.u	a.u	PROPN
eurjchem-2340	116	23	.	.	PUNCT
eurjchem-2340	117	1	=	=	NOUN
eurjchem-2340	117	2	148.9	148.9	NUM
eurjchem-2340	117	3	kcal	kcal	NOUN
eurjchem-2340	117	4	/	/	SYM
eurjchem-2340	117	5	mol	mol	PROPN
eurjchem-2340	117	6	.	.	PUNCT
eurjchem-2340	118	1	it	it	PRON
eurjchem-2340	118	2	has	have	VERB
eurjchem-2340	118	3	a	a	DET
eurjchem-2340	118	4	high	high	ADJ
eurjchem-2340	118	5	dissociation	dissociation	NOUN
eurjchem-2340	118	6	energy	energy	NOUN
eurjchem-2340	118	7	,	,	PUNCT
eurjchem-2340	118	8	indicating	indicate	VERB
eurjchem-2340	118	9	that	that	SCONJ
eurjchem-2340	118	10	it	it	PRON
eurjchem-2340	118	11	is	be	AUX
eurjchem-2340	118	12	impossible	impossible	ADJ
eurjchem-2340	118	13	to	to	PART
eurjchem-2340	118	14	generate	generate	VERB
eurjchem-2340	118	15	free	free	ADJ
eurjchem-2340	118	16	h+	h+	PUNCT
eurjchem-2340	118	17	ion	ion	NOUN
eurjchem-2340	118	18	by	by	ADP
eurjchem-2340	118	19	automatic	automatic	ADJ
eurjchem-2340	118	20	dissociation	dissociation	NOUN
eurjchem-2340	118	21	of	of	ADP
eurjchem-2340	118	22	h2so4	h2so4	PROPN
eurjchem-2340	118	23	in	in	ADP
eurjchem-2340	118	24	mixed	mixed	ADJ
eurjchem-2340	118	25	acid	acid	NOUN
eurjchem-2340	118	26	.	.	PUNCT
eurjchem-2340	119	1	the	the	DET
eurjchem-2340	119	2	dissociation	dissociation	NOUN
eurjchem-2340	119	3	of	of	ADP
eurjchem-2340	119	4	h2so4	h2so4	PROPN
eurjchem-2340	119	5	in	in	ADP
eurjchem-2340	119	6	equation	equation	NOUN
eurjchem-2340	119	7	(	(	PUNCT
eurjchem-2340	119	8	3a	3a	NUM
eurjchem-2340	119	9	)	)	PUNCT
eurjchem-2340	119	10	does	do	AUX
eurjchem-2340	119	11	not	not	PART
eurjchem-2340	119	12	exist	exist	VERB
eurjchem-2340	119	13	in	in	ADP
eurjchem-2340	119	14	mixed	mixed	ADJ
eurjchem-2340	119	15	acid	acid	NOUN
eurjchem-2340	119	16	.	.	PUNCT
eurjchem-2340	120	1	the	the	DET
eurjchem-2340	120	2	3	3	NUM
eurjchem-2340	120	3	is	be	AUX
eurjchem-2340	120	4	an	an	DET
eurjchem-2340	120	5	initial	initial	ADJ
eurjchem-2340	120	6	structural	structural	ADJ
eurjchem-2340	120	7	setting	setting	NOUN
eurjchem-2340	120	8	of	of	ADP
eurjchem-2340	120	9	σ	σ	NOUN
eurjchem-2340	120	10	-	-	PUNCT
eurjchem-2340	120	11	complex	complex	ADJ
eurjchem-2340	120	12	h2o+-no2	h2o+-no2	PUNCT
eurjchem-2340	120	13	after	after	ADP
eurjchem-2340	120	14	hno3	hno3	PROPN
eurjchem-2340	120	15	is	be	AUX
eurjchem-2340	120	16	protonated	protonate	VERB
eurjchem-2340	120	17	by	by	ADP
eurjchem-2340	120	18	h+	h+	X
eurjchem-2340	120	19	(	(	PUNCT
eurjchem-2340	120	20	figure	figure	NOUN
eurjchem-2340	120	21	1	1	NUM
eurjchem-2340	120	22	)	)	PUNCT
eurjchem-2340	120	23	and	and	CCONJ
eurjchem-2340	120	24	4	4	NUM
eurjchem-2340	120	25	is	be	AUX
eurjchem-2340	120	26	the	the	DET
eurjchem-2340	120	27	optimized	optimize	VERB
eurjchem-2340	120	28	structure	structure	NOUN
eurjchem-2340	120	29	of	of	ADP
eurjchem-2340	120	30	3	3	NUM
eurjchem-2340	120	31	(	(	PUNCT
eurjchem-2340	120	32	figure	figure	NOUN
eurjchem-2340	120	33	1	1	NUM
eurjchem-2340	120	34	)	)	PUNCT
eurjchem-2340	120	35	.	.	PUNCT
eurjchem-2340	121	1	the	the	DET
eurjchem-2340	121	2	4	4	NUM
eurjchem-2340	121	3	shows	show	VERB
eurjchem-2340	121	4	that	that	SCONJ
eurjchem-2340	121	5	the	the	DET
eurjchem-2340	121	6	σ	σ	NOUN
eurjchem-2340	121	7	-	-	PUNCT
eurjchem-2340	121	8	bond	bond	NOUN
eurjchem-2340	121	9	of	of	ADP
eurjchem-2340	121	10	h2o+no2	h2o+no2	PRON
eurjchem-2340	121	11	has	have	AUX
eurjchem-2340	121	12	been	be	AUX
eurjchem-2340	121	13	broken	break	VERB
eurjchem-2340	121	14	,	,	PUNCT
eurjchem-2340	121	15	that	that	ADV
eurjchem-2340	121	16	is	is	ADV
eurjchem-2340	121	17	,	,	PUNCT
eurjchem-2340	121	18	the	the	DET
eurjchem-2340	121	19	h2o+-no2	h2o+-no2	NOUN
eurjchem-2340	121	20	become	become	VERB
eurjchem-2340	121	21	to	to	ADP
eurjchem-2340	121	22	h2o	h2o	PROPN
eurjchem-2340	121	23	and	and	CCONJ
eurjchem-2340	121	24	no2	no2	NOUN
eurjchem-2340	121	25	+	+	X
eurjchem-2340	121	26	after	after	ADP
eurjchem-2340	121	27	optimization	optimization	NOUN
eurjchem-2340	121	28	.	.	PUNCT
eurjchem-2340	122	1	a	a	DET
eurjchem-2340	122	2	stable	stable	ADJ
eurjchem-2340	122	3	σ	σ	NOUN
eurjchem-2340	122	4	-	-	PUNCT
eurjchem-2340	122	5	complex	complex	NOUN
eurjchem-2340	122	6	will	will	AUX
eurjchem-2340	122	7	definitely	definitely	ADV
eurjchem-2340	122	8	exist	exist	VERB
eurjchem-2340	122	9	in	in	ADP
eurjchem-2340	122	10	its	its	PRON
eurjchem-2340	122	11	optimized	optimize	VERB
eurjchem-2340	122	12	structure	structure	NOUN
eurjchem-2340	122	13	(	(	PUNCT
eurjchem-2340	122	14	ex	ex	NOUN
eurjchem-2340	122	15	.	.	PROPN
eurjchem-2340	122	16	c6h6	c6h6	NOUN
eurjchem-2340	122	17	-	-	PUNCT
eurjchem-2340	122	18	no2	no2	NOUN
eurjchem-2340	122	19	+	+	X
eurjchem-2340	122	20	behind	behind	ADV
eurjchem-2340	122	21	)	)	PUNCT
eurjchem-2340	122	22	.	.	PUNCT
eurjchem-2340	123	1	the	the	DET
eurjchem-2340	123	2	above	above	ADJ
eurjchem-2340	123	3	results	result	NOUN
eurjchem-2340	123	4	show	show	VERB
eurjchem-2340	123	5	that	that	SCONJ
eurjchem-2340	123	6	there	there	PRON
eurjchem-2340	123	7	is	be	VERB
eurjchem-2340	123	8	no	no	DET
eurjchem-2340	123	9	free	free	ADJ
eurjchem-2340	123	10	h+	h+	NOUN
eurjchem-2340	123	11	,	,	PUNCT
eurjchem-2340	123	12	also	also	ADV
eurjchem-2340	123	13	no	no	DET
eurjchem-2340	123	14	σ	σ	NOUN
eurjchem-2340	123	15	-	-	PUNCT
eurjchem-2340	123	16	complex	complex	NOUN
eurjchem-2340	123	17	h2o+no2	h2o+no2	X
eurjchem-2340	123	18	in	in	ADP
eurjchem-2340	123	19	the	the	DET
eurjchem-2340	123	20	mixed	mixed	ADJ
eurjchem-2340	123	21	acid	acid	NOUN
eurjchem-2340	123	22	.	.	PUNCT
eurjchem-2340	124	1	the	the	DET
eurjchem-2340	124	2	formation	formation	NOUN
eurjchem-2340	124	3	of	of	ADP
eurjchem-2340	124	4	no2	no2	NOUN
eurjchem-2340	124	5	+	+	CCONJ
eurjchem-2340	124	6	does	do	AUX
eurjchem-2340	124	7	not	not	PART
eurjchem-2340	124	8	occur	occur	VERB
eurjchem-2340	124	9	through	through	ADP
eurjchem-2340	124	10	the	the	DET
eurjchem-2340	124	11	dissociation	dissociation	NOUN
eurjchem-2340	124	12	of	of	ADP
eurjchem-2340	124	13	h2o+-no2	h2o+-no2	NOUN
eurjchem-2340	124	14	,	,	PUNCT
eurjchem-2340	124	15	but	but	CCONJ
eurjchem-2340	124	16	rather	rather	ADV
eurjchem-2340	124	17	through	through	ADP
eurjchem-2340	124	18	another	another	DET
eurjchem-2340	124	19	pathway	pathway	NOUN
eurjchem-2340	124	20	.	.	PUNCT
eurjchem-2340	125	1	if	if	SCONJ
eurjchem-2340	125	2	the	the	DET
eurjchem-2340	125	3	hydroxyl	hydroxyl	NOUN
eurjchem-2340	125	4	oxygen	oxygen	NOUN
eurjchem-2340	125	5	protonation	protonation	NOUN
eurjchem-2340	125	6	of	of	ADP
eurjchem-2340	125	7	hno3	hno3	NOUN
eurjchem-2340	125	8	can	can	AUX
eurjchem-2340	125	9	form	form	VERB
eurjchem-2340	125	10	the	the	DET
eurjchem-2340	125	11	h2o+-no2	h2o+-no2	NOUN
eurjchem-2340	125	12	,	,	PUNCT
eurjchem-2340	125	13	then	then	ADV
eurjchem-2340	125	14	h2o	h2o	PROPN
eurjchem-2340	125	15	+	+	CCONJ
eurjchem-2340	125	16	no2	no2	NOUN
eurjchem-2340	125	17	+	+	CCONJ
eurjchem-2340	125	18	can	can	AUX
eurjchem-2340	125	19	also	also	ADV
eurjchem-2340	125	20	form	form	VERB
eurjchem-2340	125	21	the	the	DET
eurjchem-2340	125	22	σ	σ	NOUN
eurjchem-2340	125	23	-	-	PUNCT
eurjchem-2340	125	24	complex	complex	NOUN
eurjchem-2340	125	25	,	,	PUNCT
eurjchem-2340	125	26	but	but	CCONJ
eurjchem-2340	125	27	why	why	SCONJ
eurjchem-2340	125	28	can	can	AUX
eurjchem-2340	125	29	not	not	PART
eurjchem-2340	125	30	the	the	DET
eurjchem-2340	125	31	two	two	NUM
eurjchem-2340	125	32	form	form	NOUN
eurjchem-2340	125	33	the	the	DET
eurjchem-2340	125	34	σ	σ	NOUN
eurjchem-2340	125	35	-	-	PUNCT
eurjchem-2340	125	36	complex	complex	NOUN
eurjchem-2340	125	37	?	?	PUNCT
eurjchem-2340	126	1	the	the	DET
eurjchem-2340	126	2	5	5	NUM
eurjchem-2340	126	3	and	and	CCONJ
eurjchem-2340	126	4	6	6	NUM
eurjchem-2340	126	5	is	be	AUX
eurjchem-2340	126	6	an	an	DET
eurjchem-2340	126	7	optimized	optimize	VERB
eurjchem-2340	126	8	structure	structure	NOUN
eurjchem-2340	126	9	of	of	ADP
eurjchem-2340	126	10	no2	no2	NOUN
eurjchem-2340	126	11	+	+	CCONJ
eurjchem-2340	126	12	+	+	CCONJ
eurjchem-2340	126	13	h2o	h2o	NOUN
eurjchem-2340	126	14	with	with	ADP
eurjchem-2340	126	15	homo	homo	NOUN
eurjchem-2340	126	16	and	and	CCONJ
eurjchem-2340	126	17	lumo	lumo	NOUN
eurjchem-2340	126	18	images	image	NOUN
eurjchem-2340	126	19	and	and	CCONJ
eurjchem-2340	126	20	energy	energy	NOUN
eurjchem-2340	126	21	e′	e′	PROPN
eurjchem-2340	126	22	(	(	PUNCT
eurjchem-2340	126	23	figure	figure	NOUN
eurjchem-2340	126	24	1	1	NUM
eurjchem-2340	126	25	)	)	PUNCT
eurjchem-2340	126	26	.	.	PUNCT
eurjchem-2340	127	1	this	this	PRON
eurjchem-2340	127	2	is	be	AUX
eurjchem-2340	127	3	an	an	DET
eurjchem-2340	127	4	opt	opt	NOUN
eurjchem-2340	127	5	=	=	PUNCT
eurjchem-2340	127	6	modredundant	modredundant	ADJ
eurjchem-2340	127	7	calculation	calculation	NOUN
eurjchem-2340	127	8	with	with	ADP
eurjchem-2340	127	9	freezing	freezing	ADJ
eurjchem-2340	127	10	coordinates	coordinate	NOUN
eurjchem-2340	127	11	(	(	PUNCT
eurjchem-2340	127	12	h2o···no2	h2o···no2	X
eurjchem-2340	127	13	+	+	X
eurjchem-2340	127	14	=	=	SYM
eurjchem-2340	127	15	2.000	2.000	NUM
eurjchem-2340	127	16	å	å	NOUN
eurjchem-2340	127	17	)	)	PUNCT
eurjchem-2340	127	18	.	.	PUNCT
eurjchem-2340	128	1	the	the	DET
eurjchem-2340	128	2	nature	nature	NOUN
eurjchem-2340	128	3	of	of	ADP
eurjchem-2340	128	4	generating	generate	VERB
eurjchem-2340	128	5	σ	σ	NOUN
eurjchem-2340	128	6	-	-	PUNCT
eurjchem-2340	128	7	complex	complex	NOUN
eurjchem-2340	128	8	by	by	ADP
eurjchem-2340	128	9	no2	no2	NOUN
eurjchem-2340	128	10	+	+	CCONJ
eurjchem-2340	128	11	and	and	CCONJ
eurjchem-2340	128	12	h2o	h2o	PROPN
eurjchem-2340	128	13	is	be	AUX
eurjchem-2340	128	14	the	the	DET
eurjchem-2340	128	15	transfer	transfer	NOUN
eurjchem-2340	128	16	of	of	ADP
eurjchem-2340	128	17	homo	homo	NOUN
eurjchem-2340	128	18	electrons	electron	NOUN
eurjchem-2340	128	19	of	of	ADP
eurjchem-2340	128	20	h2o	h2o	NOUN
eurjchem-2340	128	21	to	to	ADP
eurjchem-2340	128	22	lumo	lumo	NOUN
eurjchem-2340	128	23	of	of	ADP
eurjchem-2340	128	24	no2	no2	NOUN
eurjchem-2340	128	25	+	+	NOUN
eurjchem-2340	128	26	.	.	PUNCT
eurjchem-2340	129	1	according	accord	VERB
eurjchem-2340	129	2	to	to	ADP
eurjchem-2340	129	3	the	the	DET
eurjchem-2340	129	4	“	"	PUNCT
eurjchem-2340	129	5	+	+	NOUN
eurjchem-2340	129	6	*	*	NOUN
eurjchem-2340	129	7	”	"	PUNCT
eurjchem-2340	129	8	and	and	CCONJ
eurjchem-2340	129	9	“	"	PUNCT
eurjchem-2340	129	10	-	-	PUNCT
eurjchem-2340	129	11	*	*	NOUN
eurjchem-2340	129	12	”	"	PUNCT
eurjchem-2340	129	13	in	in	ADP
eurjchem-2340	129	14	the	the	DET
eurjchem-2340	129	15	homo	homo	NOUN
eurjchem-2340	129	16	of	of	ADP
eurjchem-2340	129	17	5	5	NUM
eurjchem-2340	129	18	and	and	CCONJ
eurjchem-2340	129	19	the	the	DET
eurjchem-2340	129	20	“	"	PUNCT
eurjchem-2340	129	21	-	-	PUNCT
eurjchem-2340	129	22	*	*	NOUN
eurjchem-2340	129	23	”	"	PUNCT
eurjchem-2340	129	24	in	in	ADP
eurjchem-2340	129	25	the	the	DET
eurjchem-2340	129	26	lumo	lumo	NOUN
eurjchem-2340	129	27	of	of	ADP
eurjchem-2340	129	28	6	6	NUM
eurjchem-2340	129	29	,	,	PUNCT
eurjchem-2340	129	30	the	the	DET
eurjchem-2340	129	31	symmetry	symmetry	NOUN
eurjchem-2340	129	32	of	of	ADP
eurjchem-2340	129	33	the	the	DET
eurjchem-2340	129	34	two	two	NUM
eurjchem-2340	129	35	frontier	frontier	NOUN
eurjchem-2340	129	36	mos	mos	PROPN
eurjchem-2340	129	37	non	non	NOUN
eurjchem-2340	129	38	-	-	NOUN
eurjchem-2340	129	39	match	match	ADJ
eurjchem-2340	129	40	(	(	PUNCT
eurjchem-2340	129	41	figure	figure	NOUN
eurjchem-2340	129	42	1	1	NUM
eurjchem-2340	129	43	)	)	PUNCT
eurjchem-2340	129	44	.	.	PUNCT
eurjchem-2340	130	1	at	at	ADP
eurjchem-2340	130	2	the	the	DET
eurjchem-2340	130	3	same	same	ADJ
eurjchem-2340	130	4	time	time	NOUN
eurjchem-2340	130	5	,	,	PUNCT
eurjchem-2340	130	6	the	the	DET
eurjchem-2340	130	7	energy	energy	NOUN
eurjchem-2340	130	8	of	of	ADP
eurjchem-2340	130	9	internuclear	internuclear	ADJ
eurjchem-2340	130	10	repulsion	repulsion	NOUN
eurjchem-2340	130	11	increases	increase	VERB
eurjchem-2340	130	12	n···o	n···o	NOUN
eurjchem-2340	130	13	approaches	approach	VERB
eurjchem-2340	130	14	each	each	DET
eurjchem-2340	130	15	other	other	ADJ
eurjchem-2340	130	16	.	.	PUNCT
eurjchem-2340	131	1	the	the	DET
eurjchem-2340	131	2	energy	energy	NOUN
eurjchem-2340	131	3	e	e	NOUN
eurjchem-2340	131	4	’	'	PUNCT
eurjchem-2340	131	5	of	of	ADP
eurjchem-2340	131	6	the	the	DET
eurjchem-2340	131	7	systems	system	NOUN
eurjchem-2340	131	8	5	5	NUM
eurjchem-2340	131	9	or	or	CCONJ
eurjchem-2340	131	10	6	6	NUM
eurjchem-2340	131	11	is	be	AUX
eurjchem-2340	131	12	6.6	6.6	NUM
eurjchem-2340	131	13	kcal	kcal	ADJ
eurjchem-2340	131	14	/	/	SYM
eurjchem-2340	131	15	mole	mole	NOUN
eurjchem-2340	131	16	higher	high	ADJ
eurjchem-2340	131	17	than	than	ADP
eurjchem-2340	131	18	the	the	DET
eurjchem-2340	131	19	e1	e1	NOUN
eurjchem-2340	131	20	of	of	ADP
eurjchem-2340	131	21	4	4	NUM
eurjchem-2340	131	22	.	.	PUNCT
eurjchem-2340	132	1	if	if	SCONJ
eurjchem-2340	132	2	the	the	DET
eurjchem-2340	132	3	σcomplex	σcomplex	NOUN
eurjchem-2340	132	4	is	be	AUX
eurjchem-2340	132	5	set	set	VERB
eurjchem-2340	132	6	to	to	ADP
eurjchem-2340	132	7	h2o···no2	h2o···no2	NOUN
eurjchem-2340	132	8	+	+	PROPN
eurjchem-2340	132	9	=	=	SYM
eurjchem-2340	132	10	1.5	1.5	NUM
eurjchem-2340	132	11	å	å	NOUN
eurjchem-2340	132	12	,	,	PUNCT
eurjchem-2340	132	13	the	the	DET
eurjchem-2340	132	14	dft	dft	PROPN
eurjchem-2340	132	15	calculation	calculation	NOUN
eurjchem-2340	132	16	gives	give	VERB
eurjchem-2340	132	17	that	that	SCONJ
eurjchem-2340	132	18	its	its	PRON
eurjchem-2340	132	19	energy	energy	NOUN
eurjchem-2340	132	20	rises	rise	VERB
eurjchem-2340	132	21	by	by	ADP
eurjchem-2340	132	22	24.7	24.7	NUM
eurjchem-2340	132	23	kcal	kcal	NOUN
eurjchem-2340	132	24	/	/	SYM
eurjchem-2340	132	25	mol	mol	PROPN
eurjchem-2340	132	26	.	.	PUNCT
eurjchem-2340	133	1	these	these	PRON
eurjchem-2340	133	2	show	show	VERB
eurjchem-2340	133	3	that	that	SCONJ
eurjchem-2340	133	4	electron	electron	NOUN
eurjchem-2340	133	5	transfer	transfer	NOUN
eurjchem-2340	133	6	homo	homo	NOUN
eurjchem-2340	133	7	→	→	SYM
eurjchem-2340	133	8	lumo	lumo	NOUN
eurjchem-2340	133	9	can	can	AUX
eurjchem-2340	133	10	not	not	PART
eurjchem-2340	133	11	occur	occur	VERB
eurjchem-2340	133	12	,	,	PUNCT
eurjchem-2340	133	13	and	and	CCONJ
eurjchem-2340	133	14	therefore	therefore	ADV
eurjchem-2340	133	15	,	,	PUNCT
eurjchem-2340	133	16	even	even	ADV
eurjchem-2340	133	17	though	though	SCONJ
eurjchem-2340	133	18	h2so4	h2so4	PROPN
eurjchem-2340	133	19	can	can	AUX
eurjchem-2340	133	20	automatically	automatically	ADV
eurjchem-2340	133	21	form	form	VERB
eurjchem-2340	133	22	h+	h+	X
eurjchem-2340	133	23	(	(	PUNCT
eurjchem-2340	133	24	equation	equation	NOUN
eurjchem-2340	133	25	3a	3a	NUM
eurjchem-2340	133	26	)	)	PUNCT
eurjchem-2340	133	27	,	,	PUNCT
eurjchem-2340	133	28	protonation	protonation	NOUN
eurjchem-2340	133	29	(	(	PUNCT
eurjchem-2340	133	30	hno3	hno3	PROPN
eurjchem-2340	133	31	+	+	CCONJ
eurjchem-2340	133	32	h+	h+	X
eurjchem-2340	133	33	)	)	PUNCT
eurjchem-2340	133	34	can	can	AUX
eurjchem-2340	133	35	not	not	PART
eurjchem-2340	133	36	also	also	ADV
eurjchem-2340	133	37	form	form	VERB
eurjchem-2340	133	38	the	the	DET
eurjchem-2340	133	39	σ	σ	NOUN
eurjchem-2340	133	40	-	-	PUNCT
eurjchem-2340	133	41	complex	complex	NOUN
eurjchem-2340	133	42	h2ono2	h2ono2	NOUN
eurjchem-2340	133	43	+	+	PROPN
eurjchem-2340	133	44	.	.	PUNCT
eurjchem-2340	134	1	therefore	therefore	ADV
eurjchem-2340	134	2	,	,	PUNCT
eurjchem-2340	134	3	in	in	ADP
eurjchem-2340	134	4	the	the	DET
eurjchem-2340	134	5	generation	generation	NOUN
eurjchem-2340	134	6	of	of	ADP
eurjchem-2340	134	7	no2	no2	NOUN
eurjchem-2340	134	8	+	+	PROPN
eurjchem-2340	134	9	,	,	PUNCT
eurjchem-2340	134	10	the	the	DET
eurjchem-2340	134	11	σ	σ	NOUN
eurjchem-2340	134	12	-	-	PUNCT
eurjchem-2340	134	13	complex	complex	ADJ
eurjchem-2340	134	14	intermediate	intermediate	ADJ
eurjchem-2340	134	15	h2o+-no2	h2o+-no2	PUNCT
eurjchem-2340	134	16	does	do	AUX
eurjchem-2340	134	17	not	not	PART
eurjchem-2340	134	18	exist	exist	VERB
eurjchem-2340	134	19	in	in	ADP
eurjchem-2340	134	20	the	the	DET
eurjchem-2340	134	21	mixed	mixed	ADJ
eurjchem-2340	134	22	acid	acid	NOUN
eurjchem-2340	134	23	,	,	PUNCT
eurjchem-2340	134	24	that	that	ADV
eurjchem-2340	134	25	is	is	ADV
eurjchem-2340	134	26	,	,	PUNCT
eurjchem-2340	134	27	the	the	DET
eurjchem-2340	134	28	two	two	NUM
eurjchem-2340	134	29	chemical	chemical	ADJ
eurjchem-2340	134	30	equilibriums	equilibrium	NOUN
eurjchem-2340	134	31	1	1	NUM
eurjchem-2340	134	32	and	and	CCONJ
eurjchem-2340	134	33	2	2	NUM
eurjchem-2340	134	34	in	in	ADP
eurjchem-2340	134	35	scheme	scheme	NOUN
eurjchem-2340	134	36	2	2	NUM
eurjchem-2340	134	37	are	be	AUX
eurjchem-2340	134	38	wrong	wrong	ADJ
eurjchem-2340	134	39	.	.	PUNCT
eurjchem-2340	135	1	the	the	DET
eurjchem-2340	135	2	following	follow	VERB
eurjchem-2340	135	3	needs	need	VERB
eurjchem-2340	135	4	to	to	PART
eurjchem-2340	135	5	continue	continue	VERB
eurjchem-2340	135	6	to	to	PART
eurjchem-2340	135	7	examine	examine	VERB
eurjchem-2340	135	8	the	the	DET
eurjchem-2340	135	9	step	step	NOUN
eurjchem-2340	135	10	3	3	NUM
eurjchem-2340	135	11	in	in	ADP
eurjchem-2340	135	12	scheme	scheme	NOUN
eurjchem-2340	135	13	2	2	NUM
eurjchem-2340	135	14	.	.	PUNCT
eurjchem-2340	136	1	if	if	SCONJ
eurjchem-2340	136	2	the	the	DET
eurjchem-2340	136	3	h2so4	h2so4	PROPN
eurjchem-2340	136	4	molecule	molecule	NOUN
eurjchem-2340	136	5	is	be	AUX
eurjchem-2340	136	6	in	in	ADP
eurjchem-2340	136	7	water	water	NOUN
eurjchem-2340	136	8	,	,	PUNCT
eurjchem-2340	136	9	the	the	DET
eurjchem-2340	136	10	proton	proton	NOUN
eurjchem-2340	136	11	of	of	ADP
eurjchem-2340	136	12	its	its	PRON
eurjchem-2340	136	13	oh	oh	PROPN
eurjchem-2340	136	14	group	group	NOUN
eurjchem-2340	136	15	can	can	AUX
eurjchem-2340	136	16	easily	easily	ADV
eurjchem-2340	136	17	be	be	AUX
eurjchem-2340	136	18	transferred	transfer	VERB
eurjchem-2340	136	19	to	to	ADP
eurjchem-2340	136	20	a	a	DET
eurjchem-2340	136	21	h2o	h2o	PROPN
eurjchem-2340	136	22	molecule	molecule	NOUN
eurjchem-2340	136	23	.	.	PUNCT
eurjchem-2340	137	1	however	however	ADV
eurjchem-2340	137	2	,	,	PUNCT
eurjchem-2340	137	3	the	the	DET
eurjchem-2340	137	4	dft	dft	PROPN
eurjchem-2340	137	5	calculation	calculation	NOUN
eurjchem-2340	137	6	shows	show	VERB
eurjchem-2340	137	7	that	that	SCONJ
eurjchem-2340	137	8	the	the	DET
eurjchem-2340	137	9	generation	generation	NOUN
eurjchem-2340	137	10	of	of	ADP
eurjchem-2340	137	11	h3o+	h3o+	PROPN
eurjchem-2340	137	12	in	in	ADP
eurjchem-2340	137	13	water	water	NOUN
eurjchem-2340	137	14	also	also	ADV
eurjchem-2340	137	15	is	be	AUX
eurjchem-2340	137	16	not	not	PART
eurjchem-2340	137	17	a	a	DET
eurjchem-2340	137	18	simple	simple	ADJ
eurjchem-2340	137	19	bimolecular	bimolecular	ADJ
eurjchem-2340	137	20	reaction	reaction	NOUN
eurjchem-2340	137	21	of	of	ADP
eurjchem-2340	137	22	h2so4	h2so4	PROPN
eurjchem-2340	137	23	+	+	PROPN
eurjchem-2340	137	24	h2o	h2o	PROPN
eurjchem-2340	137	25	.	.	PUNCT
eurjchem-2340	138	1	it	it	PRON
eurjchem-2340	138	2	is	be	AUX
eurjchem-2340	138	3	a	a	DET
eurjchem-2340	138	4	poly-(n	poly-(n	PROPN
eurjchem-2340	138	5	≥	≥	NUM
eurjchem-2340	138	6	4	4	NUM
eurjchem-2340	138	7	)	)	PUNCT
eurjchem-2340	138	8	molecular	molecular	ADJ
eurjchem-2340	138	9	proton	proton	NOUN
eurjchem-2340	138	10	-	-	PUNCT
eurjchem-2340	138	11	transfer	transfer	NOUN
eurjchem-2340	138	12	process	process	NOUN
eurjchem-2340	138	13	.	.	PUNCT
eurjchem-2340	139	1	in	in	ADP
eurjchem-2340	139	2	figure	figure	NOUN
eurjchem-2340	139	3	2	2	NUM
eurjchem-2340	139	4	,	,	PUNCT
eurjchem-2340	139	5	the	the	DET
eurjchem-2340	139	6	system	system	NOUN
eurjchem-2340	139	7	1	1	NUM
eurjchem-2340	139	8	is	be	AUX
eurjchem-2340	139	9	the	the	DET
eurjchem-2340	139	10	optimized	optimize	VERB
eurjchem-2340	139	11	initial	initial	ADJ
eurjchem-2340	139	12	structure	structure	NOUN
eurjchem-2340	139	13	of	of	ADP
eurjchem-2340	139	14	one	one	NUM
eurjchem-2340	139	15	h2so4	h2so4	NOUN
eurjchem-2340	139	16	molecule	molecule	NOUN
eurjchem-2340	139	17	and	and	CCONJ
eurjchem-2340	139	18	three	three	NUM
eurjchem-2340	139	19	h2o	h2o	NOUN
eurjchem-2340	139	20	molecules	molecule	NOUN
eurjchem-2340	139	21	,	,	PUNCT
eurjchem-2340	139	22	and	and	CCONJ
eurjchem-2340	139	23	system	system	NOUN
eurjchem-2340	139	24	2	2	NUM
eurjchem-2340	139	25	is	be	AUX
eurjchem-2340	139	26	the	the	DET
eurjchem-2340	139	27	optimized	optimize	VERB
eurjchem-2340	139	28	product	product	NOUN
eurjchem-2340	139	29	structure	structure	NOUN
eurjchem-2340	139	30	.	.	PUNCT
eurjchem-2340	140	1	it	it	PRON
eurjchem-2340	140	2	can	can	AUX
eurjchem-2340	140	3	be	be	AUX
eurjchem-2340	140	4	seen	see	VERB
eurjchem-2340	140	5	from	from	ADP
eurjchem-2340	140	6	2	2	NUM
eurjchem-2340	140	7	(	(	PUNCT
eurjchem-2340	140	8	figure	figure	NOUN
eurjchem-2340	140	9	2	2	NUM
eurjchem-2340	140	10	)	)	PUNCT
eurjchem-2340	140	11	,	,	PUNCT
eurjchem-2340	140	12	h3o+	h3o+	PROPN
eurjchem-2340	140	13	spontaneously	spontaneously	ADV
eurjchem-2340	140	14	formed	form	VERB
eurjchem-2340	140	15	and	and	CCONJ
eurjchem-2340	140	16	released	release	VERB
eurjchem-2340	140	17	reaction	reaction	NOUN
eurjchem-2340	140	18	heat	heat	NOUN
eurjchem-2340	140	19	δh	δh	ADP
eurjchem-2340	140	20	=	=	SYM
eurjchem-2340	140	21	ep	ep	PROPN
eurjchem-2340	140	22	–	–	PUNCT
eurjchem-2340	140	23	e1	e1	NOUN
eurjchem-2340	140	24	=	=	SYM
eurjchem-2340	140	25	-0.018454	-0.018454	NOUN
eurjchem-2340	140	26	a.u	a.u	PROPN
eurjchem-2340	140	27	.	.	PUNCT
eurjchem-2340	141	1	=	=	SYM
eurjchem-2340	141	2	-11.6	-11.6	NUM
eurjchem-2340	141	3	kcal	kcal	PROPN
eurjchem-2340	141	4	/	/	SYM
eurjchem-2340	141	5	mol	mol	PROPN
eurjchem-2340	141	6	.	.	PUNCT
eurjchem-2340	142	1	if	if	SCONJ
eurjchem-2340	142	2	the	the	DET
eurjchem-2340	142	3	number	number	NOUN
eurjchem-2340	142	4	of	of	ADP
eurjchem-2340	142	5	water	water	NOUN
eurjchem-2340	142	6	molecules	molecule	NOUN
eurjchem-2340	142	7	is	be	AUX
eurjchem-2340	142	8	increased	increase	VERB
eurjchem-2340	142	9	,	,	PUNCT
eurjchem-2340	142	10	the	the	DET
eurjchem-2340	142	11	bond	bond	NOUN
eurjchem-2340	142	12	length	length	NOUN
eurjchem-2340	142	13	of	of	ADP
eurjchem-2340	142	14	the	the	DET
eurjchem-2340	142	15	h3o+	h3o+	PROPN
eurjchem-2340	142	16	will	will	AUX
eurjchem-2340	142	17	be	be	AUX
eurjchem-2340	142	18	shorter	short	ADJ
eurjchem-2340	142	19	and	and	CCONJ
eurjchem-2340	142	20	the	the	DET
eurjchem-2340	142	21	reaction	reaction	NOUN
eurjchem-2340	142	22	heat	heat	NOUN
eurjchem-2340	142	23	released	release	VERB
eurjchem-2340	142	24	will	will	AUX
eurjchem-2340	142	25	increase	increase	VERB
eurjchem-2340	142	26	.	.	PUNCT
eurjchem-2340	143	1	therefore	therefore	ADV
eurjchem-2340	143	2	,	,	PUNCT
eurjchem-2340	143	3	h2so4	h2so4	PROPN
eurjchem-2340	143	4	tends	tend	VERB
eurjchem-2340	143	5	to	to	PART
eurjchem-2340	143	6	form	form	VERB
eurjchem-2340	143	7	h3o+	h3o+	PROPN
eurjchem-2340	143	8	in	in	ADP
eurjchem-2340	143	9	water	water	NOUN
eurjchem-2340	143	10	.	.	PUNCT
eurjchem-2340	144	1	the	the	DET
eurjchem-2340	144	2	protonation	protonation	NOUN
eurjchem-2340	144	3	of	of	ADP
eurjchem-2340	144	4	h2o	h2o	PROPN
eurjchem-2340	144	5	is	be	AUX
eurjchem-2340	144	6	a	a	DET
eurjchem-2340	144	7	spontaneous	spontaneous	ADJ
eurjchem-2340	144	8	poly	poly	ADJ
eurjchem-2340	144	9	-	-	PUNCT
eurjchem-2340	144	10	molecular	molecular	ADJ
eurjchem-2340	144	11	(	(	PUNCT
eurjchem-2340	144	12	h2so4	h2so4	PROPN
eurjchem-2340	144	13	+	+	PROPN
eurjchem-2340	144	14	nh2o	nh2o	PROPN
eurjchem-2340	144	15	,	,	PUNCT
eurjchem-2340	144	16	n	n	PRON
eurjchem-2340	144	17	≥	≥	NOUN
eurjchem-2340	144	18	3	3	NUM
eurjchem-2340	144	19	)	)	PUNCT
eurjchem-2340	144	20	proton	proton	NOUN
eurjchem-2340	144	21	transfer	transfer	NOUN
eurjchem-2340	144	22	.	.	PUNCT
eurjchem-2340	145	1	the	the	DET
eurjchem-2340	145	2	generation	generation	NOUN
eurjchem-2340	145	3	of	of	ADP
eurjchem-2340	145	4	h3o+	h3o+	PROPN
eurjchem-2340	145	5	can	can	AUX
eurjchem-2340	145	6	be	be	AUX
eurjchem-2340	145	7	expressed	express	VERB
eurjchem-2340	145	8	as	as	ADP
eurjchem-2340	145	9	equation	equation	NOUN
eurjchem-2340	145	10	(	(	PUNCT
eurjchem-2340	145	11	4	4	NUM
eurjchem-2340	145	12	)	)	PUNCT
eurjchem-2340	145	13	.	.	PUNCT
eurjchem-2340	146	1	note	note	VERB
eurjchem-2340	146	2	that	that	SCONJ
eurjchem-2340	146	3	it	it	PRON
eurjchem-2340	146	4	is	be	AUX
eurjchem-2340	146	5	not	not	PART
eurjchem-2340	146	6	a	a	DET
eurjchem-2340	146	7	chemical	chemical	NOUN
eurjchem-2340	146	8	equilibrium	equilibrium	NOUN
eurjchem-2340	146	9	.	.	PUNCT
eurjchem-2340	147	1	42	42	NUM
eurjchem-2340	147	2	hongchang	hongchang	PROPN
eurjchem-2340	147	3	shi	shi	PROPN
eurjchem-2340	147	4	/	/	SYM
eurjchem-2340	147	5	european	european	PROPN
eurjchem-2340	147	6	journal	journal	PROPN
eurjchem-2340	147	7	of	of	ADP
eurjchem-2340	147	8	chemistry	chemistry	NOUN
eurjchem-2340	147	9	14	14	NUM
eurjchem-2340	147	10	(	(	PUNCT
eurjchem-2340	147	11	1	1	NUM
eurjchem-2340	147	12	)	)	PUNCT
eurjchem-2340	147	13	(	(	PUNCT
eurjchem-2340	147	14	2023	2023	NUM
eurjchem-2340	147	15	)	)	PUNCT
eurjchem-2340	147	16	39	39	NUM
eurjchem-2340	147	17	-	-	SYM
eurjchem-2340	147	18	52	52	NUM
eurjchem-2340	147	19	2023	2023	NUM
eurjchem-2340	147	20	–	–	PUNCT
eurjchem-2340	147	21	european	european	ADJ
eurjchem-2340	147	22	journal	journal	NOUN
eurjchem-2340	147	23	of	of	ADP
eurjchem-2340	147	24	chemistry	chemistry	NOUN
eurjchem-2340	147	25	–	–	PUNCT
eurjchem-2340	147	26	cc	cc	NOUN
eurjchem-2340	147	27	by	by	ADP
eurjchem-2340	147	28	nc	nc	PROPN
eurjchem-2340	147	29	–	–	PUNCT
eurjchem-2340	147	30	doi	doi	NOUN
eurjchem-2340	147	31	:	:	PUNCT
eurjchem-2340	147	32	10.5155	10.5155	NUM
eurjchem-2340	147	33	/	/	SYM
eurjchem-2340	147	34	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	147	35	-	-	PUNCT
eurjchem-2340	147	36	52.2340	52.2340	NUM
eurjchem-2340	147	37	h2so4	h2so4	NOUN
eurjchem-2340	147	38	optimized	optimize	VERB
eurjchem-2340	147	39	initial	initial	ADJ
eurjchem-2340	147	40	structure	structure	NOUN
eurjchem-2340	147	41	e1=	e1=	PROPN
eurjchem-2340	147	42	-700.002134	-700.002134	PROPN
eurjchem-2340	147	43	a.u	a.u	PROPN
eurjchem-2340	147	44	.	.	PROPN
eurjchem-2340	147	45	h+	h+	PROPN
eurjchem-2340	148	1	+	+	CCONJ
eurjchem-2340	148	2	hso4	hso4	PROPN
eurjchem-2340	148	3	⎺	⎺	PROPN
eurjchem-2340	148	4	optimized	optimize	VERB
eurjchem-2340	148	5	product	product	NOUN
eurjchem-2340	148	6	structure	structure	NOUN
eurjchem-2340	148	7	after	after	ADP
eurjchem-2340	148	8	h2so4	h2so4	PROPN
eurjchem-2340	148	9	proton	proton	PROPN
eurjchem-2340	148	10	dissociation	dissociation	NOUN
eurjchem-2340	148	11	e1*=	e1*=	PROPN
eurjchem-2340	148	12	-699.767104	-699.767104	PROPN
eurjchem-2340	148	13	a.u	a.u	PROPN
eurjchem-2340	148	14	.	.	PROPN
eurjchem-2340	148	15	1	1	NUM
eurjchem-2340	148	16	2	2	NUM
eurjchem-2340	148	17	o2n	o2n	PROPN
eurjchem-2340	148	18	-	-	PUNCT
eurjchem-2340	148	19	oh2	oh2	PROPN
eurjchem-2340	148	20	+	+	NUM
eurjchem-2340	148	21	an	an	DET
eurjchem-2340	148	22	σ	σ	NOUN
eurjchem-2340	148	23	-	-	PUNCT
eurjchem-2340	148	24	complex	complex	ADJ
eurjchem-2340	148	25	structure	structure	NOUN
eurjchem-2340	148	26	setting	set	VERB
eurjchem-2340	148	27	from	from	ADP
eurjchem-2340	148	28	hno3	hno3	ADJ
eurjchem-2340	148	29	hydroxyl	hydroxyl	NOUN
eurjchem-2340	148	30	oxygen	oxygen	NOUN
eurjchem-2340	148	31	protonation	protonation	NOUN
eurjchem-2340	148	32	no2	no2	NOUN
eurjchem-2340	148	33	+	+	CCONJ
eurjchem-2340	148	34	+	+	NUM
eurjchem-2340	148	35	h2o	h2o	PROPN
eurjchem-2340	148	36	optimized	optimize	VERB
eurjchem-2340	148	37	structure	structure	NOUN
eurjchem-2340	148	38	of	of	ADP
eurjchem-2340	148	39	3	3	NUM
eurjchem-2340	148	40	e1	e1	NOUN
eurjchem-2340	148	41	=	=	SYM
eurjchem-2340	148	42	-281.154120	-281.154120	ADJ
eurjchem-2340	148	43	a.u	a.u	PROPN
eurjchem-2340	148	44	.	.	NOUN
eurjchem-2340	148	45	3	3	NUM
eurjchem-2340	148	46	4	4	NUM
eurjchem-2340	148	47	homo	homo	NOUN
eurjchem-2340	148	48	no2	no2	NOUN
eurjchem-2340	148	49	+	+	CCONJ
eurjchem-2340	148	50	+	+	CCONJ
eurjchem-2340	148	51	h2o	h2o	PROPN
eurjchem-2340	148	52	an	an	DET
eurjchem-2340	148	53	optimized	optimize	VERB
eurjchem-2340	148	54	setting	set	VERB
eurjchem-2340	148	55	structure	structure	NOUN
eurjchem-2340	148	56	ehomo	ehomo	NOUN
eurjchem-2340	148	57	=	=	SYM
eurjchem-2340	148	58	-0.506407	-0.506407	NOUN
eurjchem-2340	149	1	a.u	a.u	PROPN
eurjchem-2340	149	2	.	.	PROPN
eurjchem-2340	149	3	e′=	e′=	PROPN
eurjchem-2340	149	4	-281.143602	-281.143602	PROPN
eurjchem-2340	149	5	a.u	a.u	PROPN
eurjchem-2340	149	6	.	.	PROPN
eurjchem-2340	149	7	lumo	lumo	NOUN
eurjchem-2340	149	8	no2	no2	PROPN
eurjchem-2340	149	9	+	+	CCONJ
eurjchem-2340	149	10	+	+	CCONJ
eurjchem-2340	149	11	h2o	h2o	PROPN
eurjchem-2340	149	12	an	an	DET
eurjchem-2340	149	13	optimized	optimize	VERB
eurjchem-2340	149	14	setting	set	VERB
eurjchem-2340	149	15	structure	structure	NOUN
eurjchem-2340	149	16	elomo	elomo	NOUN
eurjchem-2340	149	17	=	=	SYM
eurjchem-2340	149	18	-0.073079	-0.073079	PROPN
eurjchem-2340	149	19	a.u	a.u	PROPN
eurjchem-2340	149	20	.	.	PROPN
eurjchem-2340	149	21	e′=	e′=	PROPN
eurjchem-2340	149	22	-281.143602	-281.143602	PROPN
eurjchem-2340	149	23	a.u	a.u	PROPN
eurjchem-2340	149	24	.	.	NOUN
eurjchem-2340	149	25	5	5	NUM
eurjchem-2340	149	26	6	6	NUM
eurjchem-2340	149	27	figure	figure	NOUN
eurjchem-2340	149	28	1	1	NUM
eurjchem-2340	149	29	.	.	NUM
eurjchem-2340	149	30	1	1	NUM
eurjchem-2340	149	31	is	be	AUX
eurjchem-2340	149	32	the	the	DET
eurjchem-2340	149	33	optimized	optimize	VERB
eurjchem-2340	149	34	structure	structure	NOUN
eurjchem-2340	149	35	of	of	ADP
eurjchem-2340	149	36	h2so4	h2so4	PROPN
eurjchem-2340	149	37	.	.	PROPN
eurjchem-2340	150	1	2	2	NUM
eurjchem-2340	150	2	is	be	AUX
eurjchem-2340	150	3	the	the	DET
eurjchem-2340	150	4	optimized	optimize	VERB
eurjchem-2340	150	5	product	product	NOUN
eurjchem-2340	150	6	structure	structure	NOUN
eurjchem-2340	150	7	after	after	ADP
eurjchem-2340	150	8	h2so4	h2so4	PROPN
eurjchem-2340	150	9	proton	proton	PROPN
eurjchem-2340	150	10	dissociation	dissociation	NOUN
eurjchem-2340	150	11	.	.	PUNCT
eurjchem-2340	151	1	3	3	NUM
eurjchem-2340	151	2	is	be	AUX
eurjchem-2340	151	3	an	an	DET
eurjchem-2340	151	4	initial	initial	ADJ
eurjchem-2340	151	5	structure	structure	NOUN
eurjchem-2340	151	6	setting	setting	NOUN
eurjchem-2340	151	7	of	of	ADP
eurjchem-2340	151	8	hno3	hno3	ADJ
eurjchem-2340	151	9	hydroxyl	hydroxyl	NOUN
eurjchem-2340	151	10	oxygen	oxygen	NOUN
eurjchem-2340	151	11	protonation	protonation	NOUN
eurjchem-2340	151	12	;	;	PUNCT
eurjchem-2340	151	13	4	4	NUM
eurjchem-2340	151	14	is	be	AUX
eurjchem-2340	151	15	an	an	DET
eurjchem-2340	151	16	optimized	optimize	VERB
eurjchem-2340	151	17	structure	structure	NOUN
eurjchem-2340	151	18	of	of	ADP
eurjchem-2340	151	19	3	3	NUM
eurjchem-2340	151	20	and	and	CCONJ
eurjchem-2340	151	21	energy	energy	NOUN
eurjchem-2340	151	22	e1	e1	NOUN
eurjchem-2340	151	23	.	.	PROPN
eurjchem-2340	151	24	5	5	NUM
eurjchem-2340	151	25	and	and	CCONJ
eurjchem-2340	151	26	6	6	NUM
eurjchem-2340	151	27	are	be	AUX
eurjchem-2340	151	28	an	an	DET
eurjchem-2340	151	29	optimized	optimize	VERB
eurjchem-2340	151	30	structure	structure	NOUN
eurjchem-2340	151	31	setting	setting	NOUN
eurjchem-2340	151	32	of	of	ADP
eurjchem-2340	151	33	no2	no2	NOUN
eurjchem-2340	151	34	+	+	CCONJ
eurjchem-2340	151	35	+	+	CCONJ
eurjchem-2340	151	36	h2o	h2o	NOUN
eurjchem-2340	151	37	with	with	ADP
eurjchem-2340	151	38	homo	homo	NOUN
eurjchem-2340	151	39	and	and	CCONJ
eurjchem-2340	151	40	lumo	lumo	NOUN
eurjchem-2340	151	41	images	image	NOUN
eurjchem-2340	151	42	and	and	CCONJ
eurjchem-2340	151	43	energy	energy	NOUN
eurjchem-2340	151	44	e′.	e′.	NOUN
eurjchem-2340	151	45	the	the	DET
eurjchem-2340	151	46	solvent	solvent	NOUN
eurjchem-2340	151	47	is	be	AUX
eurjchem-2340	151	48	hconh2	hconh2	NOUN
eurjchem-2340	151	49	.	.	PUNCT
eurjchem-2340	152	1	in	in	ADP
eurjchem-2340	152	2	2	2	NUM
eurjchem-2340	152	3	,	,	PUNCT
eurjchem-2340	152	4	-o	-o	PUNCT
eurjchem-2340	152	5	⎺	⎺	NOUN
eurjchem-2340	152	6	···h+	···h+	NUM
eurjchem-2340	152	7	=	=	PUNCT
eurjchem-2340	152	8	3.500	3.500	NUM
eurjchem-2340	152	9	aå	aå	ADV
eurjchem-2340	152	10	;	;	PUNCT
eurjchem-2340	152	11	in	in	ADP
eurjchem-2340	152	12	5	5	NUM
eurjchem-2340	152	13	and	and	CCONJ
eurjchem-2340	152	14	6	6	NUM
eurjchem-2340	152	15	,	,	PUNCT
eurjchem-2340	152	16	h2o···no2	h2o···no2	X
eurjchem-2340	152	17	+	+	X
eurjchem-2340	152	18	=	=	SYM
eurjchem-2340	152	19	2.000	2.000	NUM
eurjchem-2340	152	20	aå	aå	ADV
eurjchem-2340	152	21	,	,	PUNCT
eurjchem-2340	152	22	the	the	DET
eurjchem-2340	152	23	chem3d	chem3d	NOUN
eurjchem-2340	152	24	orbital	orbital	ADJ
eurjchem-2340	152	25	iso	iso	NOUN
eurjchem-2340	152	26	-	-	PUNCT
eurjchem-2340	152	27	contour	contour	NOUN
eurjchem-2340	152	28	=	=	NOUN
eurjchem-2340	152	29	0.05	0.05	NUM
eurjchem-2340	152	30	.	.	PUNCT
eurjchem-2340	153	1	h2so4	h2so4	PROPN
eurjchem-2340	153	2	+	+	CCONJ
eurjchem-2340	153	3	3h2o	3h2o	NUM
eurjchem-2340	153	4	optimized	optimize	VERB
eurjchem-2340	153	5	initial	initial	ADJ
eurjchem-2340	153	6	structure	structure	NOUN
eurjchem-2340	153	7	setting	set	VERB
eurjchem-2340	153	8	e1	e1	NOUN
eurjchem-2340	153	9	=	=	SYM
eurjchem-2340	153	10	-929.160929	-929.160929	PUNCT
eurjchem-2340	153	11	a.u	a.u	PROPN
eurjchem-2340	153	12	.	.	NOUN
eurjchem-2340	153	13	hso4−	hso4−	PROPN
eurjchem-2340	154	1	+	+	NUM
eurjchem-2340	154	2	h3o+	h3o+	NOUN
eurjchem-2340	155	1	+	+	CCONJ
eurjchem-2340	155	2	2h2o	2h2o	NUM
eurjchem-2340	155	3	optimized	optimize	VERB
eurjchem-2340	155	4	product	product	NOUN
eurjchem-2340	155	5	structure	structure	NOUN
eurjchem-2340	155	6	ep	ep	PROPN
eurjchem-2340	155	7	=	=	PUNCT
eurjchem-2340	155	8	-929.179383	-929.179383	PROPN
eurjchem-2340	155	9	a.u	a.u	PROPN
eurjchem-2340	155	10	.	.	PROPN
eurjchem-2340	155	11	1	1	NUM
eurjchem-2340	155	12	2	2	NUM
eurjchem-2340	155	13	h2so4	h2so4	NOUN
eurjchem-2340	155	14	+	+	PROPN
eurjchem-2340	155	15	h2o	h2o	PROPN
eurjchem-2340	155	16	optimized	optimize	VERB
eurjchem-2340	155	17	initial	initial	ADJ
eurjchem-2340	155	18	structure	structure	NOUN
eurjchem-2340	155	19	e1	e1	NOUN
eurjchem-2340	155	20	=	=	SYM
eurjchem-2340	155	21	-776.397913	-776.397913	PROPN
eurjchem-2340	155	22	a.u	a.u	PROPN
eurjchem-2340	155	23	.	.	PUNCT
eurjchem-2340	156	1	hso4−	hso4−	PROPN
eurjchem-2340	157	1	+	+	NUM
eurjchem-2340	157	2	h3o+	h3o+	NOUN
eurjchem-2340	157	3	optimized	optimize	VERB
eurjchem-2340	157	4	product	product	NOUN
eurjchem-2340	157	5	structure	structure	NOUN
eurjchem-2340	157	6	after	after	ADP
eurjchem-2340	157	7	lewis	lewis	PROPN
eurjchem-2340	157	8	collision	collision	PROPN
eurjchem-2340	157	9	ep	ep	PROPN
eurjchem-2340	157	10	=	=	PUNCT
eurjchem-2340	158	1	-776.354076	-776.354076	PROPN
eurjchem-2340	158	2	a.u	a.u	PROPN
eurjchem-2340	158	3	.	.	NOUN
eurjchem-2340	158	4	3	3	NUM
eurjchem-2340	158	5	4	4	NUM
eurjchem-2340	158	6	figure	figure	NOUN
eurjchem-2340	158	7	2	2	NUM
eurjchem-2340	158	8	.	.	PUNCT
eurjchem-2340	159	1	the	the	DET
eurjchem-2340	159	2	systems	system	NOUN
eurjchem-2340	159	3	1	1	NUM
eurjchem-2340	159	4	and	and	CCONJ
eurjchem-2340	159	5	2	2	NUM
eurjchem-2340	159	6	are	be	AUX
eurjchem-2340	159	7	the	the	DET
eurjchem-2340	159	8	formation	formation	NOUN
eurjchem-2340	159	9	of	of	ADP
eurjchem-2340	159	10	h3o+	h3o+	PROPN
eurjchem-2340	159	11	in	in	ADP
eurjchem-2340	159	12	water	water	NOUN
eurjchem-2340	159	13	by	by	ADP
eurjchem-2340	159	14	h2so4	h2so4	PROPN
eurjchem-2340	159	15	+	+	X
eurjchem-2340	159	16	3h2o	3h2o	NUM
eurjchem-2340	159	17	.	.	PUNCT
eurjchem-2340	160	1	the	the	DET
eurjchem-2340	160	2	systems	system	NOUN
eurjchem-2340	160	3	3	3	NUM
eurjchem-2340	160	4	and	and	CCONJ
eurjchem-2340	160	5	4	4	NUM
eurjchem-2340	160	6	are	be	AUX
eurjchem-2340	160	7	h2so4	h2so4	PROPN
eurjchem-2340	160	8	and	and	CCONJ
eurjchem-2340	160	9	h2o	h2o	NOUN
eurjchem-2340	160	10	in	in	ADP
eurjchem-2340	160	11	mixed	mixed	ADJ
eurjchem-2340	160	12	acid	acid	NOUN
eurjchem-2340	160	13	by	by	ADP
eurjchem-2340	160	14	lewis	lewis	PROPN
eurjchem-2340	160	15	collision	collision	PROPN
eurjchem-2340	160	16	to	to	PART
eurjchem-2340	160	17	generate	generate	VERB
eurjchem-2340	160	18	h3o+	h3o+	PROPN
eurjchem-2340	160	19	.	.	PUNCT
eurjchem-2340	161	1	the	the	DET
eurjchem-2340	161	2	systems	system	NOUN
eurjchem-2340	161	3	1	1	NUM
eurjchem-2340	161	4	and	and	CCONJ
eurjchem-2340	161	5	2	2	NUM
eurjchem-2340	161	6	,	,	PUNCT
eurjchem-2340	161	7	h2o	h2o	NOUN
eurjchem-2340	161	8	as	as	ADP
eurjchem-2340	161	9	solvent	solvent	NOUN
eurjchem-2340	161	10	.	.	PUNCT
eurjchem-2340	162	1	the	the	DET
eurjchem-2340	162	2	systems	system	NOUN
eurjchem-2340	162	3	3	3	NUM
eurjchem-2340	162	4	and	and	CCONJ
eurjchem-2340	162	5	4	4	NUM
eurjchem-2340	162	6	,	,	PUNCT
eurjchem-2340	162	7	hconh2	hconh2	NOUN
eurjchem-2340	162	8	as	as	ADP
eurjchem-2340	162	9	solvent	solvent	NOUN
eurjchem-2340	162	10	.	.	PUNCT
eurjchem-2340	163	1	the	the	DET
eurjchem-2340	163	2	atom	atom	NOUN
eurjchem-2340	163	3	coordinates	coordinate	NOUN
eurjchem-2340	163	4	of	of	ADP
eurjchem-2340	163	5	structures	structure	NOUN
eurjchem-2340	163	6	1	1	NUM
eurjchem-2340	163	7	-	-	SYM
eurjchem-2340	163	8	4	4	NUM
eurjchem-2340	163	9	see	see	VERB
eurjchem-2340	163	10	the	the	DET
eurjchem-2340	163	11	supplementary	supplementary	ADJ
eurjchem-2340	163	12	material	material	NOUN
eurjchem-2340	163	13	,	,	PUNCT
eurjchem-2340	163	14	s1	s1	NOUN
eurjchem-2340	163	15	.	.	PUNCT
eurjchem-2340	164	1	3.500	3.500	NUM
eurjchem-2340	164	2	h+	h+	X
eurjchem-2340	164	3	hso4	hso4	PROPN
eurjchem-2340	164	4	h+	h+	PROPN
eurjchem-2340	165	1	+	+	CCONJ
eurjchem-2340	165	2	1.370	1.370	NUM
eurjchem-2340	165	3	129.0	129.0	NUM
eurjchem-2340	165	4	2.452	2.452	NUM
eurjchem-2340	165	5	no2	no2	NOUN
eurjchem-2340	165	6	+	+	CCONJ
eurjchem-2340	165	7	h2o	h2o	PROPN
eurjchem-2340	166	1	177.0	177.0	NUM
eurjchem-2340	166	2	+	+	SYM
eurjchem-2340	166	3	2.000	2.000	NUM
eurjchem-2340	166	4	no2	no2	NOUN
eurjchem-2340	166	5	+	+	CCONJ
eurjchem-2340	166	6	h2o	h2o	NOUN
eurjchem-2340	166	7	+	+	CCONJ
eurjchem-2340	166	8	161.9	161.9	NUM
eurjchem-2340	166	9	*	*	SYM
eurjchem-2340	166	10	*	*	PUNCT
eurjchem-2340	166	11	2.000	2.000	NUM
eurjchem-2340	166	12	no2	no2	NOUN
eurjchem-2340	166	13	+	+	CCONJ
eurjchem-2340	166	14	h2o	h2o	NOUN
eurjchem-2340	166	15	+	+	PUNCT
eurjchem-2340	167	1	+	+	PUNCT
eurjchem-2340	167	2	+	+	NUM
eurjchem-2340	167	3	161.9	161.9	NUM
eurjchem-2340	167	4	*	*	PUNCT
eurjchem-2340	167	5	h	h	NOUN
eurjchem-2340	167	6	3.200	3.200	NUM
eurjchem-2340	167	7	h2so4	h2so4	PROPN
eurjchem-2340	167	8	h2o	h2o	PROPN
eurjchem-2340	167	9	h2o	h2o	PROPN
eurjchem-2340	167	10	h2o	h2o	PROPN
eurjchem-2340	167	11	1	1	NUM
eurjchem-2340	167	12	2	2	NUM
eurjchem-2340	167	13	3	3	NUM
eurjchem-2340	167	14	1.897	1.897	NUM
eurjchem-2340	167	15	1.896	1.896	NUM
eurjchem-2340	167	16	h	h	NOUN
eurjchem-2340	167	17	1.568	1.568	NUM
eurjchem-2340	167	18	hso4	hso4	PROPN
eurjchem-2340	167	19	h3o+	h3o+	PROPN
eurjchem-2340	167	20	h2o	h2o	PROPN
eurjchem-2340	167	21	h2o	h2o	PROPN
eurjchem-2340	167	22	2	2	NUM
eurjchem-2340	167	23	3	3	NUM
eurjchem-2340	167	24	1.034	1.034	NUM
eurjchem-2340	167	25	1.0111.454	1.0111.454	NUM
eurjchem-2340	167	26	1.558	1.558	NUM
eurjchem-2340	167	27	+	+	CCONJ
eurjchem-2340	167	28	h	h	PROPN
eurjchem-2340	167	29	1.521	1.521	NUM
eurjchem-2340	167	30	h2so4	h2so4	PROPN
eurjchem-2340	167	31	h2o	h2o	PROPN
eurjchem-2340	167	32	1.024	1.024	NUM
eurjchem-2340	167	33	lewis	lewis	PROPN
eurjchem-2340	167	34	collision	collision	PROPN
eurjchem-2340	167	35	hso4	hso4	PROPN
eurjchem-2340	167	36	h3o+	h3o+	PROPN
eurjchem-2340	168	1	+	+	CCONJ
eurjchem-2340	168	2	0.978	0.978	NUM
eurjchem-2340	168	3	0.976	0.976	NUM
eurjchem-2340	168	4	3.200	3.200	NUM
eurjchem-2340	169	1	+	+	CCONJ
eurjchem-2340	169	2	h	h	NOUN
eurjchem-2340	169	3	hso	hso	PROPN
eurjchem-2340	169	4	h	h	PROPN
eurjchem-2340	169	5	o+	o+	PROPN
eurjchem-2340	169	6	hongchang	hongchang	PROPN
eurjchem-2340	169	7	shi	shi	PROPN
eurjchem-2340	169	8	/	/	SYM
eurjchem-2340	169	9	european	european	PROPN
eurjchem-2340	169	10	journal	journal	PROPN
eurjchem-2340	169	11	of	of	ADP
eurjchem-2340	169	12	chemistry	chemistry	NOUN
eurjchem-2340	169	13	14	14	NUM
eurjchem-2340	169	14	(	(	PUNCT
eurjchem-2340	169	15	1	1	NUM
eurjchem-2340	169	16	)	)	PUNCT
eurjchem-2340	169	17	(	(	PUNCT
eurjchem-2340	169	18	2023	2023	NUM
eurjchem-2340	169	19	)	)	PUNCT
eurjchem-2340	169	20	39	39	NUM
eurjchem-2340	169	21	-	-	SYM
eurjchem-2340	169	22	52	52	NUM
eurjchem-2340	169	23	43	43	NUM
eurjchem-2340	169	24	2023	2023	NUM
eurjchem-2340	169	25	–	–	PUNCT
eurjchem-2340	169	26	european	european	ADJ
eurjchem-2340	169	27	journal	journal	NOUN
eurjchem-2340	169	28	of	of	ADP
eurjchem-2340	169	29	chemistry	chemistry	NOUN
eurjchem-2340	169	30	–	–	PUNCT
eurjchem-2340	169	31	cc	cc	NOUN
eurjchem-2340	169	32	by	by	ADP
eurjchem-2340	169	33	nc	nc	PROPN
eurjchem-2340	169	34	–	–	PUNCT
eurjchem-2340	169	35	doi	doi	NOUN
eurjchem-2340	169	36	:	:	PUNCT
eurjchem-2340	169	37	10.5155	10.5155	NUM
eurjchem-2340	169	38	/	/	SYM
eurjchem-2340	169	39	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	169	40	-	-	PUNCT
eurjchem-2340	169	41	52.2340	52.2340	NUM
eurjchem-2340	169	42	h2so4	h2so4	PROPN
eurjchem-2340	169	43	hso4	hso4	PROPN
eurjchem-2340	169	44	h2o	h2o	PROPN
eurjchem-2340	169	45	h3o++	h3o++	PROPN
eurjchem-2340	169	46	+	+	CCONJ
eurjchem-2340	169	47	spontaneous	spontaneous	ADJ
eurjchem-2340	169	48	ea	ea	NUM
eurjchem-2340	169	49	27	27	NUM
eurjchem-2340	169	50	kcal	kcal	NOUN
eurjchem-2340	169	51	/	/	SYM
eurjchem-2340	169	52	mol	mol	PROPN
eurjchem-2340	169	53	lewis	lewis	PROPN
eurjchem-2340	169	54	collision	collision	PROPN
eurjchem-2340	169	55	lewis	lewis	PROPN
eurjchem-2340	169	56	acid	acid	NOUN
eurjchem-2340	169	57	-	-	PUNCT
eurjchem-2340	169	58	base	base	NOUN
eurjchem-2340	169	59	neutralization	neutralization	NOUN
eurjchem-2340	169	60	(	(	PUNCT
eurjchem-2340	169	61	5	5	NUM
eurjchem-2340	169	62	)	)	PUNCT
eurjchem-2340	169	63	even	even	ADV
eurjchem-2340	169	64	in	in	ADP
eurjchem-2340	169	65	water	water	NOUN
eurjchem-2340	169	66	,	,	PUNCT
eurjchem-2340	169	67	if	if	SCONJ
eurjchem-2340	169	68	h2so4	h2so4	PROPN
eurjchem-2340	169	69	molecules	molecule	NOUN
eurjchem-2340	169	70	only	only	ADV
eurjchem-2340	169	71	interact	interact	VERB
eurjchem-2340	169	72	with	with	ADP
eurjchem-2340	169	73	one	one	NUM
eurjchem-2340	169	74	or	or	CCONJ
eurjchem-2340	169	75	two	two	NUM
eurjchem-2340	169	76	h2o	h2o	NOUN
eurjchem-2340	169	77	molecules	molecule	NOUN
eurjchem-2340	169	78	,	,	PUNCT
eurjchem-2340	169	79	they	they	PRON
eurjchem-2340	169	80	can	can	AUX
eurjchem-2340	169	81	not	not	PART
eurjchem-2340	169	82	spontaneously	spontaneously	ADV
eurjchem-2340	169	83	form	form	VERB
eurjchem-2340	169	84	h3o+	h3o+	NOUN
eurjchem-2340	169	85	.	.	PUNCT
eurjchem-2340	170	1	fortunately	fortunately	ADV
eurjchem-2340	170	2	,	,	PUNCT
eurjchem-2340	170	3	h2o	h2o	PROPN
eurjchem-2340	170	4	molecules	molecule	NOUN
eurjchem-2340	170	5	are	be	AUX
eurjchem-2340	170	6	everywhere	everywhere	ADV
eurjchem-2340	170	7	in	in	ADP
eurjchem-2340	170	8	water	water	NOUN
eurjchem-2340	170	9	.	.	PUNCT
eurjchem-2340	171	1	the	the	DET
eurjchem-2340	171	2	state	state	NOUN
eurjchem-2340	171	3	of	of	ADP
eurjchem-2340	171	4	h2so4	h2so4	PROPN
eurjchem-2340	171	5	in	in	ADP
eurjchem-2340	171	6	mixed	mixed	ADJ
eurjchem-2340	171	7	acid	acid	NOUN
eurjchem-2340	171	8	is	be	AUX
eurjchem-2340	171	9	completely	completely	ADV
eurjchem-2340	171	10	different	different	ADJ
eurjchem-2340	171	11	from	from	ADP
eurjchem-2340	171	12	that	that	PRON
eurjchem-2340	171	13	of	of	ADP
eurjchem-2340	171	14	water	water	NOUN
eurjchem-2340	171	15	.	.	PUNCT
eurjchem-2340	172	1	the	the	DET
eurjchem-2340	172	2	3	3	NUM
eurjchem-2340	172	3	in	in	ADP
eurjchem-2340	172	4	scheme	scheme	NOUN
eurjchem-2340	172	5	2	2	NUM
eurjchem-2340	172	6	gives	give	VERB
eurjchem-2340	172	7	a	a	DET
eurjchem-2340	172	8	chemical	chemical	ADJ
eurjchem-2340	172	9	equilibrium	equilibrium	NOUN
eurjchem-2340	172	10	for	for	ADP
eurjchem-2340	172	11	the	the	DET
eurjchem-2340	172	12	formation	formation	NOUN
eurjchem-2340	172	13	of	of	ADP
eurjchem-2340	172	14	h3o+	h3o+	PROPN
eurjchem-2340	172	15	,	,	PUNCT
eurjchem-2340	172	16	but	but	CCONJ
eurjchem-2340	172	17	the	the	DET
eurjchem-2340	172	18	authors	author	NOUN
eurjchem-2340	172	19	[	[	X
eurjchem-2340	172	20	1,4,5	1,4,5	X
eurjchem-2340	172	21	]	]	X
eurjchem-2340	172	22	do	do	AUX
eurjchem-2340	172	23	not	not	PART
eurjchem-2340	172	24	take	take	VERB
eurjchem-2340	172	25	into	into	ADP
eurjchem-2340	172	26	account	account	NOUN
eurjchem-2340	172	27	that	that	SCONJ
eurjchem-2340	172	28	the	the	DET
eurjchem-2340	172	29	h2so4	h2so4	PROPN
eurjchem-2340	172	30	molecule	molecule	NOUN
eurjchem-2340	172	31	is	be	AUX
eurjchem-2340	172	32	in	in	ADP
eurjchem-2340	172	33	mixed	mixed	ADJ
eurjchem-2340	172	34	acid	acid	NOUN
eurjchem-2340	172	35	and	and	CCONJ
eurjchem-2340	172	36	is	be	AUX
eurjchem-2340	172	37	not	not	PART
eurjchem-2340	172	38	in	in	ADP
eurjchem-2340	172	39	water	water	NOUN
eurjchem-2340	172	40	.	.	PUNCT
eurjchem-2340	173	1	for	for	ADP
eurjchem-2340	173	2	the	the	DET
eurjchem-2340	173	3	nitration	nitration	NOUN
eurjchem-2340	173	4	in	in	ADP
eurjchem-2340	173	5	mixed	mixed	ADJ
eurjchem-2340	173	6	acid	acid	NOUN
eurjchem-2340	173	7	,	,	PUNCT
eurjchem-2340	173	8	usually	usually	ADV
eurjchem-2340	173	9	hno3	hno3	ADJ
eurjchem-2340	173	10	:	:	PUNCT
eurjchem-2340	174	1	h2so4	h2so4	PROPN
eurjchem-2340	174	2	=	=	SYM
eurjchem-2340	174	3	1:2	1:2	NUM
eurjchem-2340	174	4	-	-	SYM
eurjchem-2340	174	5	4	4	NUM
eurjchem-2340	174	6	.	.	PUNCT
eurjchem-2340	175	1	if	if	SCONJ
eurjchem-2340	175	2	the	the	DET
eurjchem-2340	175	3	ratio	ratio	NOUN
eurjchem-2340	175	4	is	be	AUX
eurjchem-2340	175	5	1:2	1:2	NUM
eurjchem-2340	175	6	,	,	PUNCT
eurjchem-2340	175	7	and	and	CCONJ
eurjchem-2340	175	8	the	the	DET
eurjchem-2340	175	9	nitric	nitric	ADJ
eurjchem-2340	175	10	acid	acid	NOUN
eurjchem-2340	175	11	is	be	AUX
eurjchem-2340	175	12	with	with	ADP
eurjchem-2340	175	13	30	30	NUM
eurjchem-2340	175	14	%	%	NOUN
eurjchem-2340	175	15	water	water	NOUN
eurjchem-2340	175	16	,	,	PUNCT
eurjchem-2340	175	17	it	it	PRON
eurjchem-2340	175	18	is	be	AUX
eurjchem-2340	175	19	easy	easy	ADJ
eurjchem-2340	175	20	to	to	PART
eurjchem-2340	175	21	calculate	calculate	VERB
eurjchem-2340	175	22	that	that	PRON
eurjchem-2340	175	23	ten	ten	NUM
eurjchem-2340	175	24	h2so4	h2so4	PROPN
eurjchem-2340	175	25	molecules	molecule	NOUN
eurjchem-2340	175	26	in	in	ADP
eurjchem-2340	175	27	the	the	DET
eurjchem-2340	175	28	mixed	mixed	ADJ
eurjchem-2340	175	29	acid	acid	NOUN
eurjchem-2340	175	30	can	can	AUX
eurjchem-2340	175	31	only	only	ADV
eurjchem-2340	175	32	get	get	VERB
eurjchem-2340	175	33	eight	eight	NUM
eurjchem-2340	175	34	h2o	h2o	NOUN
eurjchem-2340	175	35	molecules	molecule	NOUN
eurjchem-2340	175	36	to	to	PART
eurjchem-2340	175	37	complex	complex	VERB
eurjchem-2340	175	38	with	with	ADP
eurjchem-2340	175	39	them	they	PRON
eurjchem-2340	175	40	,	,	PUNCT
eurjchem-2340	175	41	that	that	ADV
eurjchem-2340	175	42	is	is	ADV
eurjchem-2340	175	43	,	,	PUNCT
eurjchem-2340	175	44	on	on	ADP
eurjchem-2340	175	45	average	average	ADJ
eurjchem-2340	175	46	,	,	PUNCT
eurjchem-2340	175	47	one	one	NUM
eurjchem-2340	175	48	h2so4	h2so4	PROPN
eurjchem-2340	175	49	molecule	molecule	NOUN
eurjchem-2340	175	50	can	can	AUX
eurjchem-2340	175	51	not	not	PART
eurjchem-2340	175	52	get	get	VERB
eurjchem-2340	175	53	one	one	NUM
eurjchem-2340	175	54	h2o	h2o	NOUN
eurjchem-2340	175	55	molecule	molecule	NOUN
eurjchem-2340	175	56	to	to	ADP
eurjchem-2340	175	57	complex	complex	ADJ
eurjchem-2340	175	58	.	.	PUNCT
eurjchem-2340	176	1	this	this	PRON
eurjchem-2340	176	2	makes	make	VERB
eurjchem-2340	176	3	the	the	DET
eurjchem-2340	176	4	formed	form	VERB
eurjchem-2340	176	5	no2	no2	NOUN
eurjchem-2340	176	6	+	+	CCONJ
eurjchem-2340	176	7	difficult	difficult	ADJ
eurjchem-2340	176	8	to	to	PART
eurjchem-2340	176	9	be	be	AUX
eurjchem-2340	176	10	acidified	acidify	VERB
eurjchem-2340	176	11	by	by	ADP
eurjchem-2340	176	12	h2o	h2o	NOUN
eurjchem-2340	176	13	molecules	molecule	NOUN
eurjchem-2340	176	14	,	,	PUNCT
eurjchem-2340	176	15	which	which	PRON
eurjchem-2340	176	16	increases	increase	VERB
eurjchem-2340	176	17	the	the	DET
eurjchem-2340	176	18	lifetime	lifetime	NOUN
eurjchem-2340	176	19	of	of	ADP
eurjchem-2340	176	20	no2	no2	NOUN
eurjchem-2340	176	21	+	+	PROPN
eurjchem-2340	176	22	.	.	PUNCT
eurjchem-2340	177	1	therefore	therefore	ADV
eurjchem-2340	177	2	,	,	PUNCT
eurjchem-2340	177	3	no2	no2	PROPN
eurjchem-2340	177	4	+	+	CCONJ
eurjchem-2340	177	5	is	be	AUX
eurjchem-2340	177	6	easy	easy	ADJ
eurjchem-2340	177	7	to	to	PART
eurjchem-2340	177	8	survive	survive	VERB
eurjchem-2340	177	9	in	in	ADP
eurjchem-2340	177	10	mixed	mixed	ADJ
eurjchem-2340	177	11	acid	acid	NOUN
eurjchem-2340	177	12	.	.	PUNCT
eurjchem-2340	178	1	a	a	DET
eurjchem-2340	178	2	potential	potential	ADJ
eurjchem-2340	178	3	energy	energy	NOUN
eurjchem-2340	178	4	surface	surface	NOUN
eurjchem-2340	178	5	scan	scan	NOUN
eurjchem-2340	178	6	(	(	PUNCT
eurjchem-2340	178	7	pes	pe	NOUN
eurjchem-2340	178	8	)	)	PUNCT
eurjchem-2340	178	9	calculation	calculation	NOUN
eurjchem-2340	178	10	can	can	AUX
eurjchem-2340	178	11	show	show	VERB
eurjchem-2340	178	12	that	that	SCONJ
eurjchem-2340	178	13	in	in	ADP
eurjchem-2340	178	14	mixed	mixed	ADJ
eurjchem-2340	178	15	acid	acid	NOUN
eurjchem-2340	178	16	the	the	DET
eurjchem-2340	178	17	no2	no2	NOUN
eurjchem-2340	178	18	+	+	CCONJ
eurjchem-2340	178	19	and	and	CCONJ
eurjchem-2340	178	20	h3o+	h3o+	PROPN
eurjchem-2340	178	21	can	can	AUX
eurjchem-2340	178	22	only	only	ADV
eurjchem-2340	178	23	be	be	AUX
eurjchem-2340	178	24	generated	generate	VERB
eurjchem-2340	178	25	by	by	ADP
eurjchem-2340	178	26	a	a	DET
eurjchem-2340	178	27	lewis	lewis	PROPN
eurjchem-2340	178	28	collision	collision	NOUN
eurjchem-2340	178	29	between	between	ADP
eurjchem-2340	178	30	h2so4	h2so4	PROPN
eurjchem-2340	178	31	and	and	CCONJ
eurjchem-2340	178	32	h2o	h2o	PROPN
eurjchem-2340	178	33	molecules	molecule	NOUN
eurjchem-2340	178	34	.	.	PUNCT
eurjchem-2340	179	1	the	the	DET
eurjchem-2340	179	2	3	3	NUM
eurjchem-2340	179	3	is	be	AUX
eurjchem-2340	179	4	the	the	DET
eurjchem-2340	179	5	optimized	optimize	VERB
eurjchem-2340	179	6	complex	complex	ADJ
eurjchem-2340	179	7	structure	structure	NOUN
eurjchem-2340	179	8	of	of	ADP
eurjchem-2340	179	9	h2so4	h2so4	PROPN
eurjchem-2340	179	10	+	+	PROPN
eurjchem-2340	179	11	h2o	h2o	PROPN
eurjchem-2340	179	12	(	(	PUNCT
eurjchem-2340	179	13	figure	figure	NOUN
eurjchem-2340	179	14	2	2	NUM
eurjchem-2340	179	15	)	)	PUNCT
eurjchem-2340	179	16	.	.	PUNCT
eurjchem-2340	180	1	the	the	DET
eurjchem-2340	180	2	distance	distance	NOUN
eurjchem-2340	180	3	between	between	ADP
eurjchem-2340	180	4	the	the	DET
eurjchem-2340	180	5	hydroxyl	hydroxyl	NOUN
eurjchem-2340	180	6	h	h	PROPN
eurjchem-2340	180	7	of	of	ADP
eurjchem-2340	180	8	h2so4	h2so4	PROPN
eurjchem-2340	180	9	and	and	CCONJ
eurjchem-2340	180	10	the	the	DET
eurjchem-2340	180	11	o	o	NOUN
eurjchem-2340	180	12	of	of	ADP
eurjchem-2340	180	13	h2o	h2o	PROPN
eurjchem-2340	180	14	is	be	AUX
eurjchem-2340	180	15	1.521	1.521	NUM
eurjchem-2340	180	16	å	å	NOUN
eurjchem-2340	180	17	,	,	PUNCT
eurjchem-2340	180	18	and	and	CCONJ
eurjchem-2340	180	19	thus	thus	ADV
eurjchem-2340	180	20	it	it	PRON
eurjchem-2340	180	21	is	be	AUX
eurjchem-2340	180	22	a	a	DET
eurjchem-2340	180	23	strong	strong	ADJ
eurjchem-2340	180	24	complex	complex	NOUN
eurjchem-2340	180	25	.	.	PUNCT
eurjchem-2340	181	1	the	the	DET
eurjchem-2340	181	2	4	4	NUM
eurjchem-2340	181	3	is	be	AUX
eurjchem-2340	181	4	the	the	DET
eurjchem-2340	181	5	product	product	NOUN
eurjchem-2340	181	6	structure	structure	NOUN
eurjchem-2340	181	7	after	after	ADP
eurjchem-2340	181	8	the	the	DET
eurjchem-2340	181	9	lewis	lewis	PROPN
eurjchem-2340	181	10	collision	collision	PROPN
eurjchem-2340	181	11	.	.	PUNCT
eurjchem-2340	182	1	it	it	PRON
eurjchem-2340	182	2	is	be	AUX
eurjchem-2340	182	3	an	an	DET
eurjchem-2340	182	4	opt	opt	NOUN
eurjchem-2340	182	5	=	=	PUNCT
eurjchem-2340	182	6	modredundant	modredundant	ADJ
eurjchem-2340	182	7	calculation	calculation	NOUN
eurjchem-2340	182	8	under	under	ADP
eurjchem-2340	182	9	freezing	freezing	NOUN
eurjchem-2340	182	10	coordinates	coordinate	NOUN
eurjchem-2340	182	11	(	(	PUNCT
eurjchem-2340	182	12	hoso3	hoso3	PROPN
eurjchem-2340	182	13	⎺	⎺	PROPN
eurjchem-2340	182	14	···h3o+	···h3o+	NOUN
eurjchem-2340	182	15	=	=	PUNCT
eurjchem-2340	183	1	3.200	3.200	NUM
eurjchem-2340	183	2	å	å	NOUN
eurjchem-2340	183	3	)	)	PUNCT
eurjchem-2340	183	4	,	,	PUNCT
eurjchem-2340	183	5	because	because	SCONJ
eurjchem-2340	183	6	there	there	PRON
eurjchem-2340	183	7	is	be	VERB
eurjchem-2340	183	8	no	no	DET
eurjchem-2340	183	9	the	the	DET
eurjchem-2340	183	10	stable	stable	ADJ
eurjchem-2340	183	11	product	product	NOUN
eurjchem-2340	183	12	structure	structure	NOUN
eurjchem-2340	183	13	of	of	ADP
eurjchem-2340	183	14	h3o+	h3o+	PROPN
eurjchem-2340	183	15	+	+	PROPN
eurjchem-2340	183	16	hso4	hso4	PROPN
eurjchem-2340	183	17	⎺	⎺	PROPN
eurjchem-2340	183	18	.	.	PUNCT
eurjchem-2340	184	1	from	from	ADP
eurjchem-2340	184	2	figure	figure	NOUN
eurjchem-2340	184	3	2	2	NUM
eurjchem-2340	184	4	,	,	PUNCT
eurjchem-2340	184	5	the	the	DET
eurjchem-2340	184	6	3	3	NUM
eurjchem-2340	184	7	and	and	CCONJ
eurjchem-2340	184	8	4	4	NUM
eurjchem-2340	184	9	,	,	PUNCT
eurjchem-2340	184	10	ea	ea	X
eurjchem-2340	184	11	=	=	SYM
eurjchem-2340	184	12	ep	ep	PROPN
eurjchem-2340	184	13	–	–	PUNCT
eurjchem-2340	184	14	e1	e1	NOUN
eurjchem-2340	184	15	=	=	SYM
eurjchem-2340	184	16	0.043837	0.043837	NUM
eurjchem-2340	184	17	a.u	a.u	PROPN
eurjchem-2340	184	18	.	.	PUNCT
eurjchem-2340	184	19	=	=	NOUN
eurjchem-2340	184	20	27.4	27.4	NUM
eurjchem-2340	184	21	kcal	kcal	NOUN
eurjchem-2340	184	22	/	/	SYM
eurjchem-2340	184	23	mol	mol	PROPN
eurjchem-2340	184	24	,	,	PUNCT
eurjchem-2340	184	25	is	be	AUX
eurjchem-2340	184	26	a	a	DET
eurjchem-2340	184	27	high	high	ADJ
eurjchem-2340	184	28	barrier	barrier	NOUN
eurjchem-2340	184	29	.	.	PUNCT
eurjchem-2340	185	1	the	the	DET
eurjchem-2340	185	2	chemical	chemical	ADJ
eurjchem-2340	185	3	equilibrium	equilibrium	NOUN
eurjchem-2340	185	4	(	(	PUNCT
eurjchem-2340	185	5	3	3	NUM
eurjchem-2340	185	6	)	)	PUNCT
eurjchem-2340	185	7	in	in	ADP
eurjchem-2340	185	8	scheme	scheme	NOUN
eurjchem-2340	185	9	2	2	NUM
eurjchem-2340	185	10	can	can	AUX
eurjchem-2340	185	11	be	be	AUX
eurjchem-2340	185	12	expressed	express	VERB
eurjchem-2340	185	13	as	as	ADP
eurjchem-2340	185	14	equation	equation	NOUN
eurjchem-2340	185	15	(	(	PUNCT
eurjchem-2340	185	16	5	5	NUM
eurjchem-2340	185	17	)	)	PUNCT
eurjchem-2340	185	18	.	.	PUNCT
eurjchem-2340	186	1	left	leave	VERB
eurjchem-2340	186	2	→	→	PUNCT
eurjchem-2340	186	3	right	right	ADV
eurjchem-2340	186	4	in	in	ADP
eurjchem-2340	186	5	equation	equation	NOUN
eurjchem-2340	186	6	(	(	PUNCT
eurjchem-2340	186	7	5	5	NUM
eurjchem-2340	186	8	)	)	PUNCT
eurjchem-2340	186	9	,	,	PUNCT
eurjchem-2340	186	10	h2so4	h2so4	PROPN
eurjchem-2340	186	11	and	and	CCONJ
eurjchem-2340	186	12	h2o	h2o	PRON
eurjchem-2340	186	13	become	become	VERB
eurjchem-2340	186	14	into	into	ADP
eurjchem-2340	186	15	products	product	NOUN
eurjchem-2340	186	16	h3o+	h3o+	PROPN
eurjchem-2340	186	17	+	+	CCONJ
eurjchem-2340	186	18	hso4	hso4	PROPN
eurjchem-2340	186	19	⎺	⎺	PROPN
eurjchem-2340	186	20	is	be	AUX
eurjchem-2340	186	21	through	through	ADP
eurjchem-2340	186	22	a	a	DET
eurjchem-2340	186	23	lewis	lewis	PROPN
eurjchem-2340	186	24	collision	collision	NOUN
eurjchem-2340	186	25	.	.	PUNCT
eurjchem-2340	187	1	it	it	PRON
eurjchem-2340	187	2	needs	need	VERB
eurjchem-2340	187	3	to	to	PART
eurjchem-2340	187	4	overcome	overcome	VERB
eurjchem-2340	187	5	a	a	DET
eurjchem-2340	187	6	high	high	ADJ
eurjchem-2340	187	7	barrier	barrier	NOUN
eurjchem-2340	187	8	27.4	27.4	NUM
eurjchem-2340	187	9	kcal	kcal	NOUN
eurjchem-2340	187	10	/	/	SYM
eurjchem-2340	187	11	mol	mol	PROPN
eurjchem-2340	187	12	,	,	PUNCT
eurjchem-2340	187	13	which	which	PRON
eurjchem-2340	187	14	indicates	indicate	VERB
eurjchem-2340	187	15	that	that	SCONJ
eurjchem-2340	187	16	it	it	PRON
eurjchem-2340	187	17	is	be	AUX
eurjchem-2340	187	18	difficult	difficult	ADJ
eurjchem-2340	187	19	to	to	PART
eurjchem-2340	187	20	form	form	VERB
eurjchem-2340	187	21	h3o+	h3o+	PROPN
eurjchem-2340	187	22	.	.	PUNCT
eurjchem-2340	188	1	the	the	DET
eurjchem-2340	188	2	reverse	reverse	ADJ
eurjchem-2340	188	3	process	process	NOUN
eurjchem-2340	188	4	right	right	INTJ
eurjchem-2340	188	5	→	→	PUNCT
eurjchem-2340	188	6	left	leave	VERB
eurjchem-2340	188	7	is	be	AUX
eurjchem-2340	188	8	a	a	DET
eurjchem-2340	188	9	spontaneous	spontaneous	ADJ
eurjchem-2340	188	10	bimolecular	bimolecular	ADJ
eurjchem-2340	188	11	lewis	lewis	PROPN
eurjchem-2340	188	12	acid	acid	NOUN
eurjchem-2340	188	13	-	-	PUNCT
eurjchem-2340	188	14	base	base	NOUN
eurjchem-2340	188	15	neutralization	neutralization	NOUN
eurjchem-2340	188	16	,	,	PUNCT
eurjchem-2340	188	17	indicating	indicate	VERB
eurjchem-2340	188	18	that	that	SCONJ
eurjchem-2340	188	19	once	once	ADV
eurjchem-2340	188	20	h3o+	h3o+	PROPN
eurjchem-2340	188	21	formed	form	VERB
eurjchem-2340	188	22	,	,	PUNCT
eurjchem-2340	188	23	no	no	ADV
eurjchem-2340	188	24	matter	matter	ADV
eurjchem-2340	188	25	where	where	SCONJ
eurjchem-2340	188	26	it	it	PRON
eurjchem-2340	188	27	is	be	AUX
eurjchem-2340	188	28	around	around	ADP
eurjchem-2340	188	29	hso4	hso4	PROPN
eurjchem-2340	188	30	⎺	⎺	PROPN
eurjchem-2340	188	31	,	,	PUNCT
eurjchem-2340	188	32	these	these	DET
eurjchem-2340	188	33	two	two	NUM
eurjchem-2340	188	34	will	will	AUX
eurjchem-2340	188	35	immediately	immediately	ADV
eurjchem-2340	188	36	change	change	VERB
eurjchem-2340	188	37	back	back	ADV
eurjchem-2340	188	38	to	to	ADP
eurjchem-2340	188	39	h2so4	h2so4	PROPN
eurjchem-2340	188	40	and	and	CCONJ
eurjchem-2340	188	41	h2o	h2o	PROPN
eurjchem-2340	188	42	,	,	PUNCT
eurjchem-2340	188	43	and	and	CCONJ
eurjchem-2340	188	44	release	release	VERB
eurjchem-2340	188	45	the	the	DET
eurjchem-2340	188	46	same	same	ADJ
eurjchem-2340	188	47	energy	energy	NOUN
eurjchem-2340	188	48	,	,	PUNCT
eurjchem-2340	188	49	-27.4	-27.4	NUM
eurjchem-2340	188	50	kcal	kcal	ADJ
eurjchem-2340	188	51	/	/	SYM
eurjchem-2340	188	52	mole	mole	NOUN
eurjchem-2340	188	53	.	.	PUNCT
eurjchem-2340	189	1	this	this	PRON
eurjchem-2340	189	2	shows	show	VERB
eurjchem-2340	189	3	that	that	SCONJ
eurjchem-2340	189	4	the	the	DET
eurjchem-2340	189	5	number	number	NOUN
eurjchem-2340	189	6	of	of	ADP
eurjchem-2340	189	7	h3o+	h3o+	PROPN
eurjchem-2340	189	8	in	in	ADP
eurjchem-2340	189	9	mixed	mixed	ADJ
eurjchem-2340	189	10	acids	acid	NOUN
eurjchem-2340	189	11	is	be	AUX
eurjchem-2340	189	12	actually	actually	ADV
eurjchem-2340	189	13	zero	zero	NUM
eurjchem-2340	189	14	because	because	SCONJ
eurjchem-2340	189	15	it	it	PRON
eurjchem-2340	189	16	is	be	AUX
eurjchem-2340	189	17	not	not	PART
eurjchem-2340	189	18	a	a	DET
eurjchem-2340	189	19	stable	stable	ADJ
eurjchem-2340	189	20	intermediate	intermediate	NOUN
eurjchem-2340	189	21	,	,	PUNCT
eurjchem-2340	189	22	that	that	ADV
eurjchem-2340	189	23	is	is	ADV
eurjchem-2340	189	24	,	,	PUNCT
eurjchem-2340	189	25	the	the	DET
eurjchem-2340	189	26	chemical	chemical	ADJ
eurjchem-2340	189	27	equilibrium	equilibrium	NOUN
eurjchem-2340	189	28	step	step	NOUN
eurjchem-2340	189	29	3	3	NUM
eurjchem-2340	189	30	in	in	ADP
eurjchem-2340	189	31	scheme	scheme	NOUN
eurjchem-2340	189	32	2	2	NUM
eurjchem-2340	189	33	does	do	AUX
eurjchem-2340	189	34	not	not	PART
eurjchem-2340	189	35	exist	exist	VERB
eurjchem-2340	189	36	in	in	ADP
eurjchem-2340	189	37	mixed	mixed	ADJ
eurjchem-2340	189	38	acid	acid	NOUN
eurjchem-2340	189	39	.	.	PUNCT
eurjchem-2340	190	1	therefore	therefore	ADV
eurjchem-2340	190	2	,	,	PUNCT
eurjchem-2340	190	3	the	the	DET
eurjchem-2340	190	4	step	step	NOUN
eurjchem-2340	190	5	1	1	NUM
eurjchem-2340	190	6	is	be	AUX
eurjchem-2340	190	7	wrong	wrong	ADJ
eurjchem-2340	190	8	in	in	ADP
eurjchem-2340	190	9	scheme	scheme	NOUN
eurjchem-2340	190	10	1	1	NUM
eurjchem-2340	190	11	.	.	PUNCT
eurjchem-2340	191	1	as	as	SCONJ
eurjchem-2340	191	2	you	you	PRON
eurjchem-2340	191	3	will	will	AUX
eurjchem-2340	191	4	see	see	VERB
eurjchem-2340	191	5	below	below	ADV
eurjchem-2340	191	6	,	,	PUNCT
eurjchem-2340	191	7	no2	no2	PROPN
eurjchem-2340	191	8	+	+	X
eurjchem-2340	191	9	from	from	ADP
eurjchem-2340	191	10	lewis	lewis	PROPN
eurjchem-2340	191	11	collision	collision	PROPN
eurjchem-2340	191	12	is	be	AUX
eurjchem-2340	191	13	different	different	ADJ
eurjchem-2340	191	14	from	from	ADP
eurjchem-2340	191	15	the	the	DET
eurjchem-2340	191	16	h3o+	h3o+	PROPN
eurjchem-2340	191	17	:	:	PUNCT
eurjchem-2340	191	18	it	it	PRON
eurjchem-2340	191	19	is	be	AUX
eurjchem-2340	191	20	a	a	DET
eurjchem-2340	191	21	stable	stable	ADJ
eurjchem-2340	191	22	active	active	ADJ
eurjchem-2340	191	23	intermediate	intermediate	ADJ
eurjchem-2340	191	24	in	in	ADP
eurjchem-2340	191	25	mixed	mixed	ADJ
eurjchem-2340	191	26	acid	acid	NOUN
eurjchem-2340	191	27	.	.	PUNCT
eurjchem-2340	192	1	3.2	3.2	NUM
eurjchem-2340	192	2	.	.	PUNCT
eurjchem-2340	193	1	generating	generate	VERB
eurjchem-2340	193	2	active	active	ADJ
eurjchem-2340	193	3	intermediate	intermediate	ADJ
eurjchem-2340	193	4	no2	no2	NOUN
eurjchem-2340	193	5	+	+	SYM
eurjchem-2340	193	6	by	by	ADP
eurjchem-2340	193	7	lewis	lewis	PROPN
eurjchem-2340	193	8	collision	collision	PROPN
eurjchem-2340	193	9	the	the	DET
eurjchem-2340	193	10	study	study	NOUN
eurjchem-2340	193	11	shows	show	VERB
eurjchem-2340	193	12	that	that	SCONJ
eurjchem-2340	193	13	the	the	DET
eurjchem-2340	193	14	generation	generation	NOUN
eurjchem-2340	193	15	of	of	ADP
eurjchem-2340	193	16	no2	no2	NOUN
eurjchem-2340	193	17	+	+	CCONJ
eurjchem-2340	193	18	is	be	AUX
eurjchem-2340	193	19	not	not	PART
eurjchem-2340	193	20	through	through	ADP
eurjchem-2340	193	21	the	the	DET
eurjchem-2340	193	22	formation	formation	NOUN
eurjchem-2340	193	23	and	and	CCONJ
eurjchem-2340	193	24	dissociation	dissociation	NOUN
eurjchem-2340	193	25	of	of	ADP
eurjchem-2340	193	26	the	the	DET
eurjchem-2340	193	27	fictitious	fictitious	ADJ
eurjchem-2340	193	28	σ	σ	NOUN
eurjchem-2340	193	29	-	-	PUNCT
eurjchem-2340	193	30	complex	complex	ADJ
eurjchem-2340	193	31	h2o+no2	h2o+no2	X
eurjchem-2340	193	32	(	(	PUNCT
eurjchem-2340	193	33	scheme	scheme	NOUN
eurjchem-2340	193	34	2	2	NUM
eurjchem-2340	193	35	,	,	PUNCT
eurjchem-2340	193	36	steps	step	NOUN
eurjchem-2340	193	37	1	1	NUM
eurjchem-2340	193	38	and	and	CCONJ
eurjchem-2340	193	39	2	2	NUM
eurjchem-2340	193	40	)	)	PUNCT
eurjchem-2340	193	41	.	.	PUNCT
eurjchem-2340	194	1	no2	no2	NOUN
eurjchem-2340	194	2	+	+	CCONJ
eurjchem-2340	194	3	is	be	AUX
eurjchem-2340	194	4	directly	directly	ADV
eurjchem-2340	194	5	generated	generate	VERB
eurjchem-2340	194	6	by	by	ADP
eurjchem-2340	194	7	the	the	DET
eurjchem-2340	194	8	lewis	lewis	PROPN
eurjchem-2340	194	9	collision	collision	NOUN
eurjchem-2340	194	10	between	between	ADP
eurjchem-2340	194	11	a	a	DET
eurjchem-2340	194	12	hno3	hno3	NOUN
eurjchem-2340	194	13	and	and	CCONJ
eurjchem-2340	194	14	a	a	DET
eurjchem-2340	194	15	h2so4	h2so4	NOUN
eurjchem-2340	194	16	or	or	CCONJ
eurjchem-2340	194	17	between	between	ADP
eurjchem-2340	194	18	2hno3	2hno3	NUM
eurjchem-2340	194	19	molecules	molecule	NOUN
eurjchem-2340	194	20	,	,	PUNCT
eurjchem-2340	194	21	but	but	CCONJ
eurjchem-2340	194	22	it	it	PRON
eurjchem-2340	194	23	needs	need	VERB
eurjchem-2340	194	24	to	to	PART
eurjchem-2340	194	25	overcome	overcome	VERB
eurjchem-2340	194	26	the	the	DET
eurjchem-2340	194	27	highest	high	ADJ
eurjchem-2340	194	28	-	-	PUNCT
eurjchem-2340	194	29	barrier	barrier	NOUN
eurjchem-2340	194	30	in	in	ADP
eurjchem-2340	194	31	the	the	DET
eurjchem-2340	194	32	three	three	NUM
eurjchem-2340	194	33	-	-	PUNCT
eurjchem-2340	194	34	step	step	NOUN
eurjchem-2340	194	35	nitration	nitration	NOUN
eurjchem-2340	194	36	.	.	PUNCT
eurjchem-2340	195	1	generating	generate	VERB
eurjchem-2340	195	2	no2	no2	NOUN
eurjchem-2340	195	3	+	+	SYM
eurjchem-2340	195	4	by	by	ADP
eurjchem-2340	195	5	lewis	lewis	PROPN
eurjchem-2340	195	6	collision	collision	PROPN
eurjchem-2340	195	7	needs	need	VERB
eurjchem-2340	195	8	to	to	PART
eurjchem-2340	195	9	meet	meet	VERB
eurjchem-2340	195	10	three	three	NUM
eurjchem-2340	195	11	conditions	condition	NOUN
eurjchem-2340	195	12	.	.	PUNCT
eurjchem-2340	196	1	first	first	ADV
eurjchem-2340	196	2	,	,	PUNCT
eurjchem-2340	196	3	the	the	DET
eurjchem-2340	196	4	collision	collision	NOUN
eurjchem-2340	196	5	products	product	NOUN
eurjchem-2340	196	6	must	must	AUX
eurjchem-2340	196	7	be	be	AUX
eurjchem-2340	196	8	good	good	ADJ
eurjchem-2340	196	9	leaving	leave	VERB
eurjchem-2340	196	10	groups	group	NOUN
eurjchem-2340	196	11	.	.	PUNCT
eurjchem-2340	197	1	the	the	DET
eurjchem-2340	197	2	generation	generation	NOUN
eurjchem-2340	197	3	of	of	ADP
eurjchem-2340	197	4	no2	no2	NOUN
eurjchem-2340	197	5	+	+	X
eurjchem-2340	197	6	in	in	ADP
eurjchem-2340	197	7	mixed	mixed	ADJ
eurjchem-2340	197	8	acid	acid	NOUN
eurjchem-2340	197	9	can	can	AUX
eurjchem-2340	197	10	consider	consider	VERB
eurjchem-2340	197	11	as	as	ADP
eurjchem-2340	197	12	a	a	DET
eurjchem-2340	197	13	hno3	hno3	NOUN
eurjchem-2340	197	14	and	and	CCONJ
eurjchem-2340	197	15	a	a	DET
eurjchem-2340	197	16	h2so4	h2so4	PROPN
eurjchem-2340	197	17	molecule	molecule	NOUN
eurjchem-2340	197	18	collide	collide	NOUN
eurjchem-2340	197	19	to	to	PART
eurjchem-2340	197	20	form	form	VERB
eurjchem-2340	197	21	a	a	DET
eurjchem-2340	197	22	no2	no2	NOUN
eurjchem-2340	197	23	+	+	PROPN
eurjchem-2340	197	24	,	,	PUNCT
eurjchem-2340	197	25	a	a	DET
eurjchem-2340	197	26	h2o	h2o	PROPN
eurjchem-2340	197	27	and	and	CCONJ
eurjchem-2340	197	28	a	a	DET
eurjchem-2340	197	29	hso4	hso4	PROPN
eurjchem-2340	197	30	⎺	⎺	PROPN
eurjchem-2340	197	31	.	.	PUNCT
eurjchem-2340	198	1	these	these	DET
eurjchem-2340	198	2	three	three	NUM
eurjchem-2340	198	3	products	product	NOUN
eurjchem-2340	198	4	are	be	AUX
eurjchem-2340	198	5	good	good	ADJ
eurjchem-2340	198	6	leaving	leave	VERB
eurjchem-2340	198	7	groups	group	NOUN
eurjchem-2340	198	8	in	in	ADP
eurjchem-2340	198	9	mixed	mixed	ADJ
eurjchem-2340	198	10	acid	acid	NOUN
eurjchem-2340	198	11	or	or	CCONJ
eurjchem-2340	198	12	strong	strong	ADJ
eurjchem-2340	198	13	polar	polar	ADJ
eurjchem-2340	198	14	solvents	solvent	NOUN
eurjchem-2340	198	15	.	.	PUNCT
eurjchem-2340	199	1	second	second	ADJ
eurjchem-2340	199	2	,	,	PUNCT
eurjchem-2340	199	3	the	the	DET
eurjchem-2340	199	4	generation	generation	NOUN
eurjchem-2340	199	5	of	of	ADP
eurjchem-2340	199	6	no2	no2	NOUN
eurjchem-2340	199	7	+	+	CCONJ
eurjchem-2340	199	8	is	be	AUX
eurjchem-2340	199	9	through	through	ADP
eurjchem-2340	199	10	lewis	lewis	PROPN
eurjchem-2340	199	11	collision	collision	PROPN
eurjchem-2340	199	12	,	,	PUNCT
eurjchem-2340	199	13	which	which	PRON
eurjchem-2340	199	14	does	do	AUX
eurjchem-2340	199	15	not	not	PART
eurjchem-2340	199	16	follow	follow	VERB
eurjchem-2340	199	17	the	the	DET
eurjchem-2340	199	18	transition	transition	NOUN
eurjchem-2340	199	19	state	state	NOUN
eurjchem-2340	199	20	theory	theory	NOUN
eurjchem-2340	199	21	,	,	PUNCT
eurjchem-2340	199	22	and	and	CCONJ
eurjchem-2340	199	23	thus	thus	ADV
eurjchem-2340	199	24	there	there	PRON
eurjchem-2340	199	25	is	be	VERB
eurjchem-2340	199	26	no	no	DET
eurjchem-2340	199	27	transition	transition	NOUN
eurjchem-2340	199	28	state	state	NOUN
eurjchem-2340	199	29	(	(	PUNCT
eurjchem-2340	199	30	ts	ts	NOUN
eurjchem-2340	199	31	)	)	PUNCT
eurjchem-2340	199	32	barrier	barrier	NOUN
eurjchem-2340	199	33	in	in	ADP
eurjchem-2340	199	34	the	the	DET
eurjchem-2340	199	35	collision	collision	NOUN
eurjchem-2340	199	36	path	path	NOUN
eurjchem-2340	199	37	.	.	PUNCT
eurjchem-2340	200	1	a	a	DET
eurjchem-2340	200	2	potential	potential	ADJ
eurjchem-2340	200	3	energy	energy	NOUN
eurjchem-2340	200	4	surface	surface	NOUN
eurjchem-2340	200	5	scan	scan	PROPN
eurjchem-2340	200	6	calculation	calculation	NOUN
eurjchem-2340	200	7	shows	show	VERB
eurjchem-2340	200	8	that	that	SCONJ
eurjchem-2340	200	9	there	there	PRON
eurjchem-2340	200	10	is	be	VERB
eurjchem-2340	200	11	no	no	DET
eurjchem-2340	200	12	transition	transition	NOUN
eurjchem-2340	200	13	state	state	NOUN
eurjchem-2340	200	14	barrier	barrier	NOUN
eurjchem-2340	200	15	along	along	ADP
eurjchem-2340	200	16	the	the	DET
eurjchem-2340	200	17	collision	collision	NOUN
eurjchem-2340	200	18	path	path	NOUN
eurjchem-2340	200	19	of	of	ADP
eurjchem-2340	200	20	forming	form	VERB
eurjchem-2340	200	21	no2	no2	PROPN
eurjchem-2340	200	22	.	.	PUNCT
eurjchem-2340	201	1	figure	figure	NOUN
eurjchem-2340	201	2	3	3	NUM
eurjchem-2340	201	3	is	be	AUX
eurjchem-2340	201	4	the	the	DET
eurjchem-2340	201	5	optimized	optimize	VERB
eurjchem-2340	201	6	initial	initial	ADJ
eurjchem-2340	201	7	structure	structure	NOUN
eurjchem-2340	201	8	with	with	ADP
eurjchem-2340	201	9	the	the	DET
eurjchem-2340	201	10	collision	collision	NOUN
eurjchem-2340	201	11	path	path	NOUN
eurjchem-2340	201	12	(	(	PUNCT
eurjchem-2340	201	13	red	red	ADJ
eurjchem-2340	201	14	dotted	dot	VERB
eurjchem-2340	201	15	line	line	NOUN
eurjchem-2340	201	16	)	)	PUNCT
eurjchem-2340	201	17	between	between	ADP
eurjchem-2340	201	18	hno3	hno3	PROPN
eurjchem-2340	201	19	and	and	CCONJ
eurjchem-2340	201	20	h2so4	h2so4	PROPN
eurjchem-2340	201	21	.	.	PUNCT
eurjchem-2340	202	1	this	this	PRON
eurjchem-2340	202	2	is	be	AUX
eurjchem-2340	202	3	the	the	DET
eurjchem-2340	202	4	most	most	ADV
eurjchem-2340	202	5	direct	direct	ADJ
eurjchem-2340	202	6	and	and	CCONJ
eurjchem-2340	202	7	reasonable	reasonable	ADJ
eurjchem-2340	202	8	lewis	lewis	PROPN
eurjchem-2340	202	9	collision	collision	PROPN
eurjchem-2340	202	10	path	path	NOUN
eurjchem-2340	202	11	.	.	PUNCT
eurjchem-2340	203	1	the	the	DET
eurjchem-2340	203	2	distance	distance	NOUN
eurjchem-2340	203	3	between	between	ADP
eurjchem-2340	203	4	the	the	DET
eurjchem-2340	203	5	h	h	NOUN
eurjchem-2340	203	6	atom	atom	NOUN
eurjchem-2340	203	7	of	of	ADP
eurjchem-2340	203	8	h2so4	h2so4	PROPN
eurjchem-2340	203	9	and	and	CCONJ
eurjchem-2340	203	10	the	the	DET
eurjchem-2340	203	11	oxygen	oxygen	NOUN
eurjchem-2340	203	12	of	of	ADP
eurjchem-2340	203	13	the	the	DET
eurjchem-2340	203	14	-oh	-oh	ADJ
eurjchem-2340	203	15	group	group	NOUN
eurjchem-2340	203	16	of	of	ADP
eurjchem-2340	203	17	hno3	hno3	PROPN
eurjchem-2340	203	18	is	be	AUX
eurjchem-2340	203	19	1.870	1.870	NUM
eurjchem-2340	203	20	å	å	NOUN
eurjchem-2340	203	21	.	.	PUNCT
eurjchem-2340	204	1	the	the	DET
eurjchem-2340	204	2	optimization	optimization	NOUN
eurjchem-2340	204	3	result	result	NOUN
eurjchem-2340	204	4	also	also	ADV
eurjchem-2340	204	5	shows	show	VERB
eurjchem-2340	204	6	that	that	SCONJ
eurjchem-2340	204	7	hno3	hno3	PROPN
eurjchem-2340	204	8	can	can	AUX
eurjchem-2340	204	9	not	not	PART
eurjchem-2340	204	10	be	be	AUX
eurjchem-2340	204	11	automatically	automatically	ADV
eurjchem-2340	204	12	protonated	protonate	VERB
eurjchem-2340	204	13	by	by	ADP
eurjchem-2340	204	14	h2so4	h2so4	PROPN
eurjchem-2340	204	15	to	to	PART
eurjchem-2340	204	16	form	form	VERB
eurjchem-2340	204	17	water	water	NOUN
eurjchem-2340	204	18	and	and	CCONJ
eurjchem-2340	204	19	no2	no2	NOUN
eurjchem-2340	205	1	+	+	PROPN
eurjchem-2340	205	2	.	.	PUNCT
eurjchem-2340	206	1	if	if	SCONJ
eurjchem-2340	206	2	the	the	DET
eurjchem-2340	206	3	h···oh	h···oh	PROPN
eurjchem-2340	206	4	length	length	NOUN
eurjchem-2340	206	5	is	be	AUX
eurjchem-2340	206	6	≦1.015	≦1.015	ADP
eurjchem-2340	206	7	å	å	NOUN
eurjchem-2340	206	8	,	,	PUNCT
eurjchem-2340	206	9	it	it	PRON
eurjchem-2340	206	10	will	will	AUX
eurjchem-2340	206	11	bond	bond	VERB
eurjchem-2340	206	12	to	to	PART
eurjchem-2340	206	13	form	form	VERB
eurjchem-2340	206	14	h2o	h2o	PROPN
eurjchem-2340	206	15	.	.	PUNCT
eurjchem-2340	207	1	therefore	therefore	ADV
eurjchem-2340	207	2	,	,	PUNCT
eurjchem-2340	207	3	the	the	DET
eurjchem-2340	207	4	interval	interval	NOUN
eurjchem-2340	207	5	of	of	ADP
eurjchem-2340	207	6	the	the	DET
eurjchem-2340	207	7	scan	scan	NOUN
eurjchem-2340	207	8	is	be	AUX
eurjchem-2340	207	9	1.870	1.870	NUM
eurjchem-2340	207	10	-	-	SYM
eurjchem-2340	207	11	1.015	1.015	NUM
eurjchem-2340	207	12	å	å	PROPN
eurjchem-2340	207	13	.	.	PUNCT
eurjchem-2340	207	14	figure	figure	NOUN
eurjchem-2340	207	15	4	4	NUM
eurjchem-2340	207	16	shows	show	VERB
eurjchem-2340	207	17	the	the	DET
eurjchem-2340	207	18	energy	energy	NOUN
eurjchem-2340	207	19	curve	curve	NOUN
eurjchem-2340	207	20	of	of	ADP
eurjchem-2340	207	21	the	the	DET
eurjchem-2340	207	22	potential	potential	ADJ
eurjchem-2340	207	23	energy	energy	NOUN
eurjchem-2340	207	24	surface	surface	NOUN
eurjchem-2340	207	25	scan	scan	NOUN
eurjchem-2340	207	26	(	(	PUNCT
eurjchem-2340	207	27	pes	pe	NOUN
eurjchem-2340	207	28	)	)	PUNCT
eurjchem-2340	207	29	.	.	PUNCT
eurjchem-2340	208	1	the	the	DET
eurjchem-2340	208	2	energy	energy	NOUN
eurjchem-2340	208	3	keeps	keep	VERB
eurjchem-2340	208	4	rising	rise	VERB
eurjchem-2340	208	5	with	with	ADP
eurjchem-2340	208	6	the	the	DET
eurjchem-2340	208	7	approach	approach	NOUN
eurjchem-2340	208	8	of	of	ADP
eurjchem-2340	208	9	the	the	DET
eurjchem-2340	208	10	distance	distance	NOUN
eurjchem-2340	208	11	between	between	ADP
eurjchem-2340	208	12	the	the	DET
eurjchem-2340	208	13	h	h	NOUN
eurjchem-2340	208	14	atom	atom	NOUN
eurjchem-2340	208	15	of	of	ADP
eurjchem-2340	208	16	h2so4	h2so4	PROPN
eurjchem-2340	208	17	and	and	CCONJ
eurjchem-2340	208	18	the	the	DET
eurjchem-2340	208	19	-oh	-oh	NOUN
eurjchem-2340	208	20	of	of	ADP
eurjchem-2340	208	21	hno3	hno3	PROPN
eurjchem-2340	208	22	,	,	PUNCT
eurjchem-2340	208	23	the	the	DET
eurjchem-2340	208	24	energy	energy	NOUN
eurjchem-2340	208	25	is	be	AUX
eurjchem-2340	208	26	the	the	DET
eurjchem-2340	208	27	highest	high	ADJ
eurjchem-2340	208	28	at	at	ADP
eurjchem-2340	208	29	when	when	SCONJ
eurjchem-2340	208	30	it	it	PRON
eurjchem-2340	208	31	reaches	reach	VERB
eurjchem-2340	208	32	1.015	1.015	NUM
eurjchem-2340	208	33	å	å	NOUN
eurjchem-2340	208	34	,	,	PUNCT
eurjchem-2340	208	35	and	and	CCONJ
eurjchem-2340	208	36	is	be	AUX
eurjchem-2340	208	37	higher	high	ADJ
eurjchem-2340	208	38	22.0	22.0	NUM
eurjchem-2340	208	39	kcal	kcal	ADJ
eurjchem-2340	208	40	/	/	SYM
eurjchem-2340	208	41	mole	mole	NOUN
eurjchem-2340	208	42	than	than	ADP
eurjchem-2340	208	43	that	that	PRON
eurjchem-2340	208	44	at	at	ADP
eurjchem-2340	208	45	1.870	1.870	NUM
eurjchem-2340	208	46	å	å	NOUN
eurjchem-2340	208	47	.	.	PUNCT
eurjchem-2340	209	1	this	this	PRON
eurjchem-2340	209	2	proves	prove	VERB
eurjchem-2340	209	3	that	that	SCONJ
eurjchem-2340	209	4	there	there	PRON
eurjchem-2340	209	5	is	be	VERB
eurjchem-2340	209	6	no	no	DET
eurjchem-2340	209	7	transition	transition	NOUN
eurjchem-2340	209	8	state	state	NOUN
eurjchem-2340	209	9	barrier	barrier	NOUN
eurjchem-2340	209	10	in	in	ADP
eurjchem-2340	209	11	the	the	DET
eurjchem-2340	209	12	path	path	NOUN
eurjchem-2340	209	13	of	of	ADP
eurjchem-2340	209	14	lewis	lewis	PROPN
eurjchem-2340	209	15	collision	collision	PROPN
eurjchem-2340	209	16	.	.	PUNCT
eurjchem-2340	210	1	third	third	ADJ
eurjchem-2340	210	2	,	,	PUNCT
eurjchem-2340	210	3	the	the	DET
eurjchem-2340	210	4	opt	opt	ADJ
eurjchem-2340	210	5	calculation	calculation	NOUN
eurjchem-2340	210	6	of	of	ADP
eurjchem-2340	210	7	the	the	DET
eurjchem-2340	210	8	product	product	NOUN
eurjchem-2340	210	9	system	system	NOUN
eurjchem-2340	210	10	must	must	AUX
eurjchem-2340	210	11	show	show	VERB
eurjchem-2340	210	12	that	that	SCONJ
eurjchem-2340	210	13	the	the	DET
eurjchem-2340	210	14	no2	no2	NOUN
eurjchem-2340	210	15	+	+	X
eurjchem-2340	210	16	from	from	ADP
eurjchem-2340	210	17	lewis	lewis	PROPN
eurjchem-2340	210	18	collision	collision	PROPN
eurjchem-2340	210	19	is	be	AUX
eurjchem-2340	210	20	a	a	DET
eurjchem-2340	210	21	stable	stable	ADJ
eurjchem-2340	210	22	active	active	ADJ
eurjchem-2340	210	23	intermediate	intermediate	NOUN
eurjchem-2340	210	24	,	,	PUNCT
eurjchem-2340	210	25	which	which	PRON
eurjchem-2340	210	26	ensures	ensure	VERB
eurjchem-2340	210	27	that	that	SCONJ
eurjchem-2340	210	28	no2	no2	NOUN
eurjchem-2340	210	29	+	+	CCONJ
eurjchem-2340	210	30	has	have	VERB
eurjchem-2340	210	31	a	a	DET
eurjchem-2340	210	32	measurable	measurable	ADJ
eurjchem-2340	210	33	concentration	concentration	NOUN
eurjchem-2340	210	34	in	in	ADP
eurjchem-2340	210	35	solution	solution	NOUN
eurjchem-2340	210	36	.	.	PUNCT
eurjchem-2340	211	1	the	the	DET
eurjchem-2340	211	2	barrier	barrier	NOUN
eurjchem-2340	211	3	get	get	VERB
eurjchem-2340	211	4	by	by	ADP
eurjchem-2340	211	5	lewis	lewis	PROPN
eurjchem-2340	211	6	collision	collision	PROPN
eurjchem-2340	211	7	called	call	VERB
eurjchem-2340	211	8	activation	activation	NOUN
eurjchem-2340	211	9	energy	energy	NOUN
eurjchem-2340	211	10	ea	ea	NOUN
eurjchem-2340	211	11	.	.	PUNCT
eurjchem-2340	212	1	note	note	VERB
eurjchem-2340	212	2	that	that	SCONJ
eurjchem-2340	212	3	if	if	SCONJ
eurjchem-2340	212	4	a	a	DET
eurjchem-2340	212	5	reaction	reaction	NOUN
eurjchem-2340	212	6	follows	follow	VERB
eurjchem-2340	212	7	the	the	DET
eurjchem-2340	212	8	transition	transition	NOUN
eurjchem-2340	212	9	state	state	NOUN
eurjchem-2340	212	10	theory	theory	NOUN
eurjchem-2340	212	11	,	,	PUNCT
eurjchem-2340	212	12	its	its	PRON
eurjchem-2340	212	13	barrier	barrier	NOUN
eurjchem-2340	212	14	is	be	AUX
eurjchem-2340	212	15	called	call	VERB
eurjchem-2340	212	16	as	as	ADP
eurjchem-2340	212	17	the	the	DET
eurjchem-2340	212	18	activation	activation	NOUN
eurjchem-2340	212	19	barrier	barrier	NOUN
eurjchem-2340	212	20	,	,	PUNCT
eurjchem-2340	212	21	labeled	label	VERB
eurjchem-2340	212	22	as	as	ADP
eurjchem-2340	212	23	δe	δe	NOUN
eurjchem-2340	212	24	*	*	NOUN
eurjchem-2340	212	25	.	.	PUNCT
eurjchem-2340	213	1	the	the	DET
eurjchem-2340	213	2	ea	ea	PROPN
eurjchem-2340	213	3	calculation	calculation	NOUN
eurjchem-2340	213	4	only	only	ADV
eurjchem-2340	213	5	requires	require	VERB
eurjchem-2340	213	6	the	the	DET
eurjchem-2340	213	7	energies	energy	NOUN
eurjchem-2340	213	8	of	of	ADP
eurjchem-2340	213	9	optimized	optimize	VERB
eurjchem-2340	213	10	initial	initial	ADJ
eurjchem-2340	213	11	structure	structure	NOUN
eurjchem-2340	213	12	and	and	CCONJ
eurjchem-2340	213	13	optimized	optimize	VERB
eurjchem-2340	213	14	product	product	NOUN
eurjchem-2340	213	15	structure	structure	NOUN
eurjchem-2340	213	16	before	before	ADP
eurjchem-2340	213	17	and	and	CCONJ
eurjchem-2340	213	18	after	after	ADP
eurjchem-2340	213	19	collision	collision	NOUN
eurjchem-2340	213	20	of	of	ADP
eurjchem-2340	213	21	hno3	hno3	PROPN
eurjchem-2340	213	22	and	and	CCONJ
eurjchem-2340	213	23	h2so4	h2so4	PROPN
eurjchem-2340	213	24	,	,	PUNCT
eurjchem-2340	213	25	but	but	CCONJ
eurjchem-2340	213	26	without	without	ADP
eurjchem-2340	213	27	having	have	VERB
eurjchem-2340	213	28	to	to	PART
eurjchem-2340	213	29	consider	consider	VERB
eurjchem-2340	213	30	how	how	SCONJ
eurjchem-2340	213	31	the	the	DET
eurjchem-2340	213	32	collision	collision	NOUN
eurjchem-2340	213	33	proceeds	proceed	VERB
eurjchem-2340	213	34	[	[	X
eurjchem-2340	213	35	38	38	NUM
eurjchem-2340	213	36	]	]	PUNCT
eurjchem-2340	213	37	.	.	PUNCT
eurjchem-2340	214	1	the	the	DET
eurjchem-2340	214	2	initial	initial	ADJ
eurjchem-2340	214	3	structure	structure	NOUN
eurjchem-2340	214	4	of	of	ADP
eurjchem-2340	214	5	the	the	DET
eurjchem-2340	214	6	two	two	NUM
eurjchem-2340	214	7	molecules	molecule	NOUN
eurjchem-2340	214	8	with	with	ADP
eurjchem-2340	214	9	the	the	DET
eurjchem-2340	214	10	lowest	low	ADJ
eurjchem-2340	214	11	energy	energy	NOUN
eurjchem-2340	214	12	before	before	ADP
eurjchem-2340	214	13	collision	collision	NOUN
eurjchem-2340	214	14	is	be	AUX
eurjchem-2340	214	15	generally	generally	ADV
eurjchem-2340	214	16	easy	easy	ADJ
eurjchem-2340	214	17	to	to	PART
eurjchem-2340	214	18	determine	determine	VERB
eurjchem-2340	214	19	.	.	PUNCT
eurjchem-2340	215	1	however	however	ADV
eurjchem-2340	215	2	,	,	PUNCT
eurjchem-2340	215	3	the	the	DET
eurjchem-2340	215	4	product	product	NOUN
eurjchem-2340	215	5	structure	structure	NOUN
eurjchem-2340	215	6	after	after	ADP
eurjchem-2340	215	7	collision	collision	NOUN
eurjchem-2340	215	8	is	be	AUX
eurjchem-2340	215	9	often	often	ADV
eurjchem-2340	215	10	difficult	difficult	ADJ
eurjchem-2340	215	11	to	to	PART
eurjchem-2340	215	12	do	do	VERB
eurjchem-2340	215	13	because	because	SCONJ
eurjchem-2340	215	14	there	there	PRON
eurjchem-2340	215	15	are	be	VERB
eurjchem-2340	215	16	many	many	ADJ
eurjchem-2340	215	17	different	different	ADJ
eurjchem-2340	215	18	product	product	NOUN
eurjchem-2340	215	19	configurations	configuration	NOUN
eurjchem-2340	215	20	after	after	ADP
eurjchem-2340	215	21	collision	collision	NOUN
eurjchem-2340	215	22	,	,	PUNCT
eurjchem-2340	215	23	which	which	PRON
eurjchem-2340	215	24	needs	need	VERB
eurjchem-2340	215	25	to	to	PART
eurjchem-2340	215	26	find	find	VERB
eurjchem-2340	215	27	the	the	DET
eurjchem-2340	215	28	product	product	NOUN
eurjchem-2340	215	29	system	system	NOUN
eurjchem-2340	215	30	that	that	PRON
eurjchem-2340	215	31	no2	no2	NOUN
eurjchem-2340	215	32	+	+	CCONJ
eurjchem-2340	215	33	is	be	AUX
eurjchem-2340	215	34	a	a	DET
eurjchem-2340	215	35	stable	stable	ADJ
eurjchem-2340	215	36	intermediate	intermediate	NOUN
eurjchem-2340	215	37	.	.	PUNCT
eurjchem-2340	216	1	the	the	DET
eurjchem-2340	216	2	1	1	NUM
eurjchem-2340	216	3	is	be	AUX
eurjchem-2340	216	4	the	the	DET
eurjchem-2340	216	5	optimized	optimize	VERB
eurjchem-2340	216	6	initial	initial	ADJ
eurjchem-2340	216	7	structure	structure	NOUN
eurjchem-2340	216	8	and	and	CCONJ
eurjchem-2340	216	9	the	the	DET
eurjchem-2340	216	10	energy	energy	NOUN
eurjchem-2340	216	11	e1	e1	NOUN
eurjchem-2340	216	12	of	of	ADP
eurjchem-2340	216	13	hno3	hno3	PROPN
eurjchem-2340	216	14	+	+	CCONJ
eurjchem-2340	216	15	h2so4	h2so4	PROPN
eurjchem-2340	216	16	before	before	ADP
eurjchem-2340	216	17	collision	collision	NOUN
eurjchem-2340	216	18	(	(	PUNCT
eurjchem-2340	216	19	figure	figure	NOUN
eurjchem-2340	216	20	5	5	NUM
eurjchem-2340	216	21	)	)	PUNCT
eurjchem-2340	216	22	;	;	PUNCT
eurjchem-2340	216	23	2	2	NUM
eurjchem-2340	216	24	is	be	AUX
eurjchem-2340	216	25	the	the	DET
eurjchem-2340	216	26	optimized	optimize	VERB
eurjchem-2340	216	27	product	product	NOUN
eurjchem-2340	216	28	structure	structure	NOUN
eurjchem-2340	216	29	and	and	CCONJ
eurjchem-2340	216	30	energy	energy	NOUN
eurjchem-2340	216	31	e1	e1	NOUN
eurjchem-2340	216	32	*	*	PUNCT
eurjchem-2340	216	33	after	after	ADP
eurjchem-2340	216	34	collision	collision	NOUN
eurjchem-2340	216	35	(	(	PUNCT
eurjchem-2340	216	36	figure	figure	NOUN
eurjchem-2340	216	37	5	5	NUM
eurjchem-2340	216	38	)	)	PUNCT
eurjchem-2340	216	39	.	.	PUNCT
eurjchem-2340	217	1	for	for	ADP
eurjchem-2340	217	2	the	the	DET
eurjchem-2340	217	3	optimized	optimize	VERB
eurjchem-2340	217	4	product	product	NOUN
eurjchem-2340	217	5	2	2	NUM
eurjchem-2340	217	6	,	,	PUNCT
eurjchem-2340	217	7	here	here	ADV
eurjchem-2340	217	8	h2o	h2o	PROPN
eurjchem-2340	217	9	and	and	CCONJ
eurjchem-2340	217	10	hso4	hso4	PROPN
eurjchem-2340	217	11	⎺	⎺	PROPN
eurjchem-2340	217	12	are	be	AUX
eurjchem-2340	217	13	on	on	ADP
eurjchem-2340	217	14	both	both	DET
eurjchem-2340	217	15	sides	side	NOUN
eurjchem-2340	217	16	of	of	ADP
eurjchem-2340	217	17	no2	no2	NOUN
eurjchem-2340	217	18	+	+	PROPN
eurjchem-2340	217	19	,	,	PUNCT
eurjchem-2340	217	20	and	and	CCONJ
eurjchem-2340	217	21	no2	no2	NOUN
eurjchem-2340	217	22	+	+	CCONJ
eurjchem-2340	217	23	has	have	VERB
eurjchem-2340	217	24	good	good	ADJ
eurjchem-2340	217	25	linearity	linearity	NOUN
eurjchem-2340	217	26	,	,	PUNCT
eurjchem-2340	217	27	∠on+o	∠on+o	PUNCT
eurjchem-2340	217	28	=	=	NUM
eurjchem-2340	217	29	176.7	176.7	NUM
eurjchem-2340	217	30	°	°	PROPN
eurjchem-2340	217	31	.	.	PUNCT
eurjchem-2340	218	1	this	this	PRON
eurjchem-2340	218	2	is	be	AUX
eurjchem-2340	218	3	an	an	DET
eurjchem-2340	218	4	opt	opt	NOUN
eurjchem-2340	218	5	calculation	calculation	NOUN
eurjchem-2340	218	6	,	,	PUNCT
eurjchem-2340	218	7	the	the	DET
eurjchem-2340	218	8	three	three	NUM
eurjchem-2340	218	9	are	be	AUX
eurjchem-2340	218	10	a	a	DET
eurjchem-2340	218	11	stable	stable	ADJ
eurjchem-2340	218	12	product	product	NOUN
eurjchem-2340	218	13	system	system	NOUN
eurjchem-2340	218	14	,	,	PUNCT
eurjchem-2340	218	15	that	that	ADV
eurjchem-2340	218	16	is	is	ADV
eurjchem-2340	218	17	,	,	PUNCT
eurjchem-2340	218	18	the	the	DET
eurjchem-2340	218	19	no2	no2	NOUN
eurjchem-2340	218	20	+	+	CCONJ
eurjchem-2340	218	21	is	be	AUX
eurjchem-2340	218	22	an	an	DET
eurjchem-2340	218	23	independent	independent	ADJ
eurjchem-2340	218	24	and	and	CCONJ
eurjchem-2340	218	25	stable	stable	ADJ
eurjchem-2340	218	26	active	active	ADJ
eurjchem-2340	218	27	intermediate	intermediate	NOUN
eurjchem-2340	218	28	.	.	PUNCT
eurjchem-2340	219	1	of	of	ADP
eurjchem-2340	219	2	course	course	NOUN
eurjchem-2340	219	3	,	,	PUNCT
eurjchem-2340	219	4	∠on+o	∠on+o	PUNCT
eurjchem-2340	219	5	≠	≠	PROPN
eurjchem-2340	219	6	180	180	NUM
eurjchem-2340	219	7	°	°	NOUN
eurjchem-2340	219	8	showing	show	VERB
eurjchem-2340	219	9	that	that	SCONJ
eurjchem-2340	219	10	there	there	PRON
eurjchem-2340	219	11	is	be	VERB
eurjchem-2340	219	12	a	a	DET
eurjchem-2340	219	13	weak	weak	ADJ
eurjchem-2340	219	14	electrostatic	electrostatic	ADJ
eurjchem-2340	219	15	interaction	interaction	NOUN
eurjchem-2340	219	16	between	between	ADP
eurjchem-2340	219	17	the	the	DET
eurjchem-2340	219	18	three	three	NUM
eurjchem-2340	219	19	,	,	PUNCT
eurjchem-2340	219	20	but	but	CCONJ
eurjchem-2340	219	21	this	this	PRON
eurjchem-2340	219	22	is	be	AUX
eurjchem-2340	219	23	normal	normal	ADJ
eurjchem-2340	219	24	in	in	ADP
eurjchem-2340	219	25	solution	solution	NOUN
eurjchem-2340	219	26	.	.	PUNCT
eurjchem-2340	220	1	the	the	DET
eurjchem-2340	220	2	energy	energy	NOUN
eurjchem-2340	220	3	e1	e1	PROPN
eurjchem-2340	220	4	*	*	PUNCT
eurjchem-2340	220	5	of	of	ADP
eurjchem-2340	220	6	product	product	NOUN
eurjchem-2340	220	7	2	2	NUM
eurjchem-2340	220	8	is	be	AUX
eurjchem-2340	220	9	higher	high	ADJ
eurjchem-2340	220	10	than	than	ADP
eurjchem-2340	220	11	the	the	DET
eurjchem-2340	220	12	energy	energy	NOUN
eurjchem-2340	220	13	e1	e1	NOUN
eurjchem-2340	220	14	of	of	ADP
eurjchem-2340	220	15	initial	initial	ADJ
eurjchem-2340	220	16	structure	structure	NOUN
eurjchem-2340	220	17	1	1	NUM
eurjchem-2340	220	18	(	(	PUNCT
eurjchem-2340	220	19	figure	figure	NOUN
eurjchem-2340	220	20	5	5	NUM
eurjchem-2340	220	21	)	)	PUNCT
eurjchem-2340	220	22	.	.	PUNCT
eurjchem-2340	221	1	the	the	DET
eurjchem-2340	221	2	elevated	elevated	ADJ
eurjchem-2340	221	3	energy	energy	NOUN
eurjchem-2340	221	4	is	be	AUX
eurjchem-2340	221	5	the	the	DET
eurjchem-2340	221	6	ea	ea	NOUN
eurjchem-2340	221	7	of	of	ADP
eurjchem-2340	221	8	forming	form	VERB
eurjchem-2340	221	9	no2	no2	NOUN
eurjchem-2340	221	10	+	+	PROPN
eurjchem-2340	221	11	,	,	PUNCT
eurjchem-2340	221	12	ea	ea	NOUN
eurjchem-2340	221	13	=	=	SYM
eurjchem-2340	221	14	e1	e1	PROPN
eurjchem-2340	221	15	*	*	PROPN
eurjchem-2340	221	16	e1	e1	PROPN
eurjchem-2340	221	17	=	=	VERB
eurjchem-2340	221	18	0.028058	0.028058	NUM
eurjchem-2340	221	19	a.u	a.u	NOUN
eurjchem-2340	221	20	.	.	PUNCT
eurjchem-2340	222	1	=	=	NOUN
eurjchem-2340	222	2	17.6	17.6	NUM
eurjchem-2340	222	3	kcal	kcal	NOUN
eurjchem-2340	222	4	/	/	SYM
eurjchem-2340	222	5	mol	mol	PROPN
eurjchem-2340	222	6	,	,	PUNCT
eurjchem-2340	222	7	is	be	AUX
eurjchem-2340	222	8	not	not	PART
eurjchem-2340	222	9	high	high	ADJ
eurjchem-2340	222	10	,	,	PUNCT
eurjchem-2340	222	11	but	but	CCONJ
eurjchem-2340	222	12	in	in	ADP
eurjchem-2340	222	13	the	the	DET
eurjchem-2340	222	14	three	three	NUM
eurjchem-2340	222	15	-	-	PUNCT
eurjchem-2340	222	16	step	step	NOUN
eurjchem-2340	222	17	nitration	nitration	NOUN
eurjchem-2340	222	18	of	of	ADP
eurjchem-2340	222	19	benzene	benzene	NOUN
eurjchem-2340	222	20	,	,	PUNCT
eurjchem-2340	222	21	the	the	DET
eurjchem-2340	222	22	barrier	barrier	NOUN
eurjchem-2340	222	23	is	be	AUX
eurjchem-2340	222	24	the	the	DET
eurjchem-2340	222	25	highest	high	ADJ
eurjchem-2340	222	26	.	.	PUNCT
eurjchem-2340	223	1	the	the	DET
eurjchem-2340	223	2	barrier	barrier	NOUN
eurjchem-2340	223	3	obtained	obtain	VERB
eurjchem-2340	223	4	by	by	ADP
eurjchem-2340	223	5	the	the	DET
eurjchem-2340	223	6	dft	dft	PROPN
eurjchem-2340	223	7	calculation	calculation	NOUN
eurjchem-2340	223	8	is	be	AUX
eurjchem-2340	223	9	consistent	consistent	ADJ
eurjchem-2340	223	10	with	with	ADP
eurjchem-2340	223	11	sheats	sheat	NOUN
eurjchem-2340	223	12	’	'	PUNCT
eurjchem-2340	223	13	experimental	experimental	ADJ
eurjchem-2340	223	14	ea	ea	PROPN
eurjchem-2340	223	15	of	of	ADP
eurjchem-2340	223	16	toluene	toluene	NOUN
eurjchem-2340	223	17	18.3±4	18.3±4	NUM
eurjchem-2340	223	18	kcal	kcal	NOUN
eurjchem-2340	223	19	/	/	SYM
eurjchem-2340	223	20	mol	mol	PROPN
eurjchem-2340	224	1	[	[	X
eurjchem-2340	224	2	22	22	NUM
eurjchem-2340	224	3	]	]	PUNCT
eurjchem-2340	224	4	.	.	PUNCT
eurjchem-2340	225	1	note	note	VERB
eurjchem-2340	225	2	that	that	SCONJ
eurjchem-2340	225	3	the	the	DET
eurjchem-2340	225	4	structure	structure	NOUN
eurjchem-2340	225	5	of	of	ADP
eurjchem-2340	225	6	figure	figure	NOUN
eurjchem-2340	225	7	3	3	NUM
eurjchem-2340	225	8	can	can	AUX
eurjchem-2340	225	9	not	not	PART
eurjchem-2340	225	10	be	be	AUX
eurjchem-2340	225	11	used	use	VERB
eurjchem-2340	225	12	for	for	ADP
eurjchem-2340	225	13	the	the	DET
eurjchem-2340	225	14	initial	initial	ADJ
eurjchem-2340	225	15	structure	structure	NOUN
eurjchem-2340	225	16	,	,	PUNCT
eurjchem-2340	225	17	because	because	SCONJ
eurjchem-2340	225	18	the	the	DET
eurjchem-2340	225	19	bimolecular	bimolecular	ADJ
eurjchem-2340	225	20	system	system	NOUN
eurjchem-2340	225	21	does	do	AUX
eurjchem-2340	225	22	not	not	PART
eurjchem-2340	225	23	have	have	VERB
eurjchem-2340	225	24	the	the	DET
eurjchem-2340	225	25	lowest	low	ADJ
eurjchem-2340	225	26	energy	energy	NOUN
eurjchem-2340	225	27	;	;	PUNCT
eurjchem-2340	225	28	it	it	PRON
eurjchem-2340	225	29	is	be	AUX
eurjchem-2340	225	30	2.8	2.8	NUM
eurjchem-2340	225	31	kcal	kcal	ADJ
eurjchem-2340	225	32	/	/	SYM
eurjchem-2340	225	33	mole	mole	NOUN
eurjchem-2340	225	34	higher	high	ADJ
eurjchem-2340	225	35	than	than	ADP
eurjchem-2340	225	36	that	that	PRON
eurjchem-2340	225	37	of	of	ADP
eurjchem-2340	225	38	1	1	NUM
eurjchem-2340	225	39	(	(	PUNCT
eurjchem-2340	225	40	figure	figure	NOUN
eurjchem-2340	225	41	5	5	NUM
eurjchem-2340	225	42	)	)	PUNCT
eurjchem-2340	225	43	.	.	PUNCT
eurjchem-2340	226	1	the	the	DET
eurjchem-2340	226	2	calculation	calculation	NOUN
eurjchem-2340	226	3	of	of	ADP
eurjchem-2340	226	4	ea	ea	NUM
eurjchem-2340	226	5	must	must	AUX
eurjchem-2340	226	6	use	use	VERB
eurjchem-2340	226	7	the	the	DET
eurjchem-2340	226	8	1	1	NUM
eurjchem-2340	226	9	initial	initial	ADJ
eurjchem-2340	226	10	structure	structure	NOUN
eurjchem-2340	226	11	with	with	ADP
eurjchem-2340	226	12	the	the	DET
eurjchem-2340	226	13	lowest	low	ADJ
eurjchem-2340	226	14	energy	energy	NOUN
eurjchem-2340	226	15	(	(	PUNCT
eurjchem-2340	226	16	figure	figure	NOUN
eurjchem-2340	226	17	5	5	NUM
eurjchem-2340	226	18	)	)	PUNCT
eurjchem-2340	226	19	.	.	PUNCT
eurjchem-2340	227	1	based	base	VERB
eurjchem-2340	227	2	on	on	ADP
eurjchem-2340	227	3	the	the	DET
eurjchem-2340	227	4	barrier	barrier	NOUN
eurjchem-2340	227	5	and	and	CCONJ
eurjchem-2340	227	6	the	the	DET
eurjchem-2340	227	7	stability	stability	NOUN
eurjchem-2340	227	8	of	of	ADP
eurjchem-2340	227	9	no2	no2	NOUN
eurjchem-2340	227	10	+	+	PROPN
eurjchem-2340	227	11	,	,	PUNCT
eurjchem-2340	227	12	[	[	X
eurjchem-2340	227	13	no2	no2	NOUN
eurjchem-2340	227	14	+	+	X
eurjchem-2340	227	15	]	]	X
eurjchem-2340	227	16	is	be	AUX
eurjchem-2340	227	17	high	high	ADJ
eurjchem-2340	227	18	at	at	ADP
eurjchem-2340	227	19	50	50	NUM
eurjchem-2340	227	20	-	-	SYM
eurjchem-2340	227	21	60	60	NUM
eurjchem-2340	227	22	°	°	NOUN
eurjchem-2340	227	23	c	c	NOUN
eurjchem-2340	227	24	,	,	PUNCT
eurjchem-2340	227	25	that	that	ADV
eurjchem-2340	227	26	is	is	AUX
eurjchem-2340	227	27	,	,	PUNCT
eurjchem-2340	227	28	no2	no2	PROPN
eurjchem-2340	227	29	+	+	CCONJ
eurjchem-2340	227	30	is	be	AUX
eurjchem-2340	227	31	a	a	DET
eurjchem-2340	227	32	measurably	measurably	ADV
eurjchem-2340	227	33	stable	stable	ADJ
eurjchem-2340	227	34	intermediate	intermediate	NOUN
eurjchem-2340	227	35	.	.	PUNCT
eurjchem-2340	228	1	therefore	therefore	ADV
eurjchem-2340	228	2	,	,	PUNCT
eurjchem-2340	228	3	the	the	DET
eurjchem-2340	228	4	lewis	lewis	PROPN
eurjchem-2340	228	5	collision	collision	PROPN
eurjchem-2340	228	6	reaction	reaction	NOUN
eurjchem-2340	228	7	in	in	ADP
eurjchem-2340	228	8	figure	figure	NOUN
eurjchem-2340	228	9	5	5	NUM
eurjchem-2340	228	10	can	can	AUX
eurjchem-2340	228	11	be	be	AUX
eurjchem-2340	228	12	expressed	express	VERB
eurjchem-2340	228	13	as	as	ADP
eurjchem-2340	228	14	equation	equation	NOUN
eurjchem-2340	228	15	(	(	PUNCT
eurjchem-2340	228	16	6	6	NUM
eurjchem-2340	228	17	)	)	PUNCT
eurjchem-2340	228	18	,	,	PUNCT
eurjchem-2340	228	19	a	a	DET
eurjchem-2340	228	20	chemical	chemical	NOUN
eurjchem-2340	228	21	equilibrium	equilibrium	NOUN
eurjchem-2340	228	22	.	.	PUNCT
eurjchem-2340	229	1	left	leave	VERB
eurjchem-2340	229	2	→	→	SYM
eurjchem-2340	229	3	right	right	ADJ
eurjchem-2340	229	4	shows	show	VERB
eurjchem-2340	229	5	that	that	SCONJ
eurjchem-2340	229	6	a	a	DET
eurjchem-2340	229	7	h2so4	h2so4	NOUN
eurjchem-2340	229	8	and	and	CCONJ
eurjchem-2340	229	9	a	a	DET
eurjchem-2340	229	10	hno3	hno3	NOUN
eurjchem-2340	229	11	molecule	molecule	NOUN
eurjchem-2340	229	12	become	become	VERB
eurjchem-2340	229	13	to	to	ADP
eurjchem-2340	229	14	products	product	NOUN
eurjchem-2340	229	15	no2	no2	NOUN
eurjchem-2340	229	16	+	+	CCONJ
eurjchem-2340	229	17	+	+	NUM
eurjchem-2340	229	18	h2o	h2o	PROPN
eurjchem-2340	229	19	+	+	CCONJ
eurjchem-2340	229	20	hso4	hso4	PROPN
eurjchem-2340	229	21	⎺	⎺	PROPN
eurjchem-2340	229	22	through	through	ADP
eurjchem-2340	229	23	a	a	DET
eurjchem-2340	229	24	lewis	lewis	PROPN
eurjchem-2340	229	25	collision	collision	NOUN
eurjchem-2340	229	26	,	,	PUNCT
eurjchem-2340	229	27	which	which	PRON
eurjchem-2340	229	28	makes	make	VERB
eurjchem-2340	229	29	a	a	DET
eurjchem-2340	229	30	bimolecular	bimolecular	ADJ
eurjchem-2340	229	31	system	system	NOUN
eurjchem-2340	229	32	becomes	become	VERB
eurjchem-2340	229	33	a	a	DET
eurjchem-2340	229	34	tri	tri	ADJ
eurjchem-2340	229	35	molecular	molecular	ADJ
eurjchem-2340	229	36	one	one	NOUN
eurjchem-2340	229	37	,	,	PUNCT
eurjchem-2340	229	38	later	later	ADV
eurjchem-2340	229	39	will	will	AUX
eurjchem-2340	229	40	prove	prove	VERB
eurjchem-2340	229	41	that	that	SCONJ
eurjchem-2340	229	42	right	right	NOUN
eurjchem-2340	229	43	→	→	PUNCT
eurjchem-2340	229	44	left	leave	VERB
eurjchem-2340	229	45	is	be	AUX
eurjchem-2340	229	46	no2	no2	NOUN
eurjchem-2340	229	47	+	+	X
eurjchem-2340	229	48	to	to	PART
eurjchem-2340	229	49	be	be	AUX
eurjchem-2340	229	50	acidified	acidify	VERB
eurjchem-2340	229	51	back	back	ADV
eurjchem-2340	229	52	to	to	ADP
eurjchem-2340	229	53	hno3	hno3	PROPN
eurjchem-2340	229	54	and	and	CCONJ
eurjchem-2340	229	55	h2so4	h2so4	PROPN
eurjchem-2340	229	56	,	,	PUNCT
eurjchem-2340	229	57	which	which	PRON
eurjchem-2340	229	58	is	be	AUX
eurjchem-2340	229	59	a	a	DET
eurjchem-2340	229	60	spontaneous	spontaneous	ADJ
eurjchem-2340	229	61	trimolecular	trimolecular	ADJ
eurjchem-2340	229	62	electrophilic	electrophilic	ADJ
eurjchem-2340	229	63	substitution	substitution	NOUN
eurjchem-2340	229	64	,	,	PUNCT
eurjchem-2340	229	65	no2	no2	NOUN
eurjchem-2340	229	66	+	+	CCONJ
eurjchem-2340	229	67	is	be	AUX
eurjchem-2340	229	68	the	the	DET
eurjchem-2340	229	69	electrophile	electrophile	NOUN
eurjchem-2340	229	70	,	,	PUNCT
eurjchem-2340	229	71	and	and	CCONJ
eurjchem-2340	229	72	thus	thus	ADV
eurjchem-2340	229	73	there	there	PRON
eurjchem-2340	229	74	is	be	VERB
eurjchem-2340	229	75	no	no	DET
eurjchem-2340	229	76	reverse	reverse	ADJ
eurjchem-2340	229	77	barrier	barrier	NOUN
eurjchem-2340	229	78	in	in	ADP
eurjchem-2340	229	79	the	the	DET
eurjchem-2340	229	80	equilibrium	equilibrium	NOUN
eurjchem-2340	229	81	.	.	PUNCT
eurjchem-2340	230	1	44	44	NUM
eurjchem-2340	230	2	hongchang	hongchang	PROPN
eurjchem-2340	230	3	shi	shi	PROPN
eurjchem-2340	230	4	/	/	SYM
eurjchem-2340	230	5	european	european	PROPN
eurjchem-2340	230	6	journal	journal	PROPN
eurjchem-2340	230	7	of	of	ADP
eurjchem-2340	230	8	chemistry	chemistry	NOUN
eurjchem-2340	230	9	14	14	NUM
eurjchem-2340	230	10	(	(	PUNCT
eurjchem-2340	230	11	1	1	NUM
eurjchem-2340	230	12	)	)	PUNCT
eurjchem-2340	230	13	(	(	PUNCT
eurjchem-2340	230	14	2023	2023	NUM
eurjchem-2340	230	15	)	)	PUNCT
eurjchem-2340	230	16	39	39	NUM
eurjchem-2340	230	17	-	-	SYM
eurjchem-2340	230	18	52	52	NUM
eurjchem-2340	230	19	2023	2023	NUM
eurjchem-2340	230	20	–	–	PUNCT
eurjchem-2340	230	21	european	european	ADJ
eurjchem-2340	230	22	journal	journal	NOUN
eurjchem-2340	230	23	of	of	ADP
eurjchem-2340	230	24	chemistry	chemistry	NOUN
eurjchem-2340	230	25	–	–	PUNCT
eurjchem-2340	230	26	cc	cc	NOUN
eurjchem-2340	230	27	by	by	ADP
eurjchem-2340	230	28	nc	nc	PROPN
eurjchem-2340	230	29	–	–	PUNCT
eurjchem-2340	230	30	doi	doi	NOUN
eurjchem-2340	230	31	:	:	PUNCT
eurjchem-2340	230	32	10.5155	10.5155	NUM
eurjchem-2340	230	33	/	/	SYM
eurjchem-2340	230	34	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	230	35	-	-	ADJ
eurjchem-2340	230	36	52.2340	52.2340	NUM
eurjchem-2340	230	37	hno3	hno3	NOUN
eurjchem-2340	230	38	+	+	CCONJ
eurjchem-2340	230	39	h2so4	h2so4	PROPN
eurjchem-2340	230	40	an	an	DET
eurjchem-2340	230	41	optimized	optimize	VERB
eurjchem-2340	230	42	initial	initial	ADJ
eurjchem-2340	230	43	structure	structure	NOUN
eurjchem-2340	230	44	with	with	ADP
eurjchem-2340	230	45	a	a	DET
eurjchem-2340	230	46	lewis	lewis	PROPN
eurjchem-2340	230	47	collision	collision	PROPN
eurjchem-2340	230	48	path	path	NOUN
eurjchem-2340	230	49	e1	e1	PROPN
eurjchem-2340	230	50	=	=	SYM
eurjchem-2340	230	51	-980.777551	-980.777551	PROPN
eurjchem-2340	230	52	a.u	a.u	PROPN
eurjchem-2340	230	53	.	.	PROPN
eurjchem-2340	230	54	figure	figure	NOUN
eurjchem-2340	230	55	3	3	NUM
eurjchem-2340	230	56	.	.	PUNCT
eurjchem-2340	231	1	an	an	DET
eurjchem-2340	231	2	optimized	optimize	VERB
eurjchem-2340	231	3	structure	structure	NOUN
eurjchem-2340	231	4	of	of	ADP
eurjchem-2340	231	5	h2so4	h2so4	PROPN
eurjchem-2340	231	6	and	and	CCONJ
eurjchem-2340	231	7	hno3	hno3	PROPN
eurjchem-2340	231	8	with	with	ADP
eurjchem-2340	231	9	a	a	DET
eurjchem-2340	231	10	lewis	lewis	PROPN
eurjchem-2340	231	11	collision	collision	PROPN
eurjchem-2340	231	12	path	path	NOUN
eurjchem-2340	231	13	(	(	PUNCT
eurjchem-2340	231	14	red	red	ADJ
eurjchem-2340	231	15	dotted	dotted	ADJ
eurjchem-2340	231	16	line	line	NOUN
eurjchem-2340	231	17	)	)	PUNCT
eurjchem-2340	231	18	.	.	PUNCT
eurjchem-2340	232	1	figure	figure	VERB
eurjchem-2340	232	2	4	4	NUM
eurjchem-2340	232	3	.	.	PUNCT
eurjchem-2340	233	1	the	the	DET
eurjchem-2340	233	2	potential	potential	ADJ
eurjchem-2340	233	3	energy	energy	NOUN
eurjchem-2340	233	4	surface	surface	NOUN
eurjchem-2340	233	5	scan	scan	NOUN
eurjchem-2340	233	6	curve	curve	NOUN
eurjchem-2340	233	7	along	along	ADP
eurjchem-2340	233	8	the	the	DET
eurjchem-2340	233	9	collision	collision	NOUN
eurjchem-2340	233	10	path	path	NOUN
eurjchem-2340	233	11	r	r	NOUN
eurjchem-2340	233	12	(	(	PUNCT
eurjchem-2340	233	13	ho3soh···o(h)no2	ho3soh···o(h)no2	NOUN
eurjchem-2340	233	14	)	)	PUNCT
eurjchem-2340	233	15	.	.	PUNCT
eurjchem-2340	234	1	hno3	hno3	PROPN
eurjchem-2340	234	2	+	+	CCONJ
eurjchem-2340	234	3	h2so4	h2so4	PROPN
eurjchem-2340	234	4	optimized	optimize	VERB
eurjchem-2340	234	5	initial	initial	ADJ
eurjchem-2340	234	6	structure	structure	NOUN
eurjchem-2340	234	7	e1	e1	NOUN
eurjchem-2340	234	8	=	=	SYM
eurjchem-2340	234	9	-980.780930	-980.780930	PROPN
eurjchem-2340	234	10	a.u	a.u	PROPN
eurjchem-2340	234	11	.	.	PUNCT
eurjchem-2340	234	12	no2	no2	PROPN
eurjchem-2340	234	13	+	+	X
eurjchem-2340	235	1	+	+	NUM
eurjchem-2340	235	2	h2o	h2o	NOUN
eurjchem-2340	235	3	+	+	CCONJ
eurjchem-2340	235	4	hso4−	hso4−	NOUN
eurjchem-2340	235	5	optimized	optimize	VERB
eurjchem-2340	235	6	product	product	NOUN
eurjchem-2340	235	7	structure	structure	NOUN
eurjchem-2340	235	8	after	after	ADP
eurjchem-2340	235	9	an	an	DET
eurjchem-2340	235	10	effective	effective	ADJ
eurjchem-2340	235	11	collision	collision	NOUN
eurjchem-2340	235	12	e1	e1	NOUN
eurjchem-2340	235	13	*	*	PUNCT
eurjchem-2340	236	1	=	=	NOUN
eurjchem-2340	236	2	-980.752872	-980.752872	NUM
eurjchem-2340	236	3	1	1	NUM
eurjchem-2340	236	4	2	2	NUM
eurjchem-2340	236	5	figure	figure	NOUN
eurjchem-2340	236	6	5	5	NUM
eurjchem-2340	236	7	.	.	PUNCT
eurjchem-2340	236	8	generating	generate	VERB
eurjchem-2340	236	9	no2	no2	NOUN
eurjchem-2340	236	10	+	+	X
eurjchem-2340	236	11	by	by	ADP
eurjchem-2340	236	12	lewis	lewis	PROPN
eurjchem-2340	236	13	collision	collision	PROPN
eurjchem-2340	236	14	of	of	ADP
eurjchem-2340	236	15	hno3	hno3	PROPN
eurjchem-2340	236	16	and	and	CCONJ
eurjchem-2340	236	17	h2so4	h2so4	PROPN
eurjchem-2340	236	18	in	in	ADP
eurjchem-2340	236	19	mixed	mixed	ADJ
eurjchem-2340	236	20	acid	acid	NOUN
eurjchem-2340	236	21	.	.	PUNCT
eurjchem-2340	237	1	1	1	NUM
eurjchem-2340	237	2	is	be	AUX
eurjchem-2340	237	3	the	the	DET
eurjchem-2340	237	4	optimized	optimize	VERB
eurjchem-2340	237	5	initial	initial	ADJ
eurjchem-2340	237	6	structure	structure	NOUN
eurjchem-2340	237	7	and	and	CCONJ
eurjchem-2340	237	8	energy	energy	NOUN
eurjchem-2340	237	9	e1	e1	NOUN
eurjchem-2340	237	10	;	;	PUNCT
eurjchem-2340	237	11	2	2	NUM
eurjchem-2340	237	12	is	be	AUX
eurjchem-2340	237	13	the	the	DET
eurjchem-2340	237	14	optimized	optimize	VERB
eurjchem-2340	237	15	product	product	NOUN
eurjchem-2340	237	16	structure	structure	NOUN
eurjchem-2340	237	17	and	and	CCONJ
eurjchem-2340	237	18	energy	energy	NOUN
eurjchem-2340	237	19	e1	e1	NOUN
eurjchem-2340	237	20	*	*	VERB
eurjchem-2340	237	21	after	after	ADP
eurjchem-2340	237	22	an	an	DET
eurjchem-2340	237	23	effective	effective	ADJ
eurjchem-2340	237	24	collision	collision	NOUN
eurjchem-2340	237	25	obtained	obtain	VERB
eurjchem-2340	237	26	by	by	ADP
eurjchem-2340	237	27	dft	dft	PROPN
eurjchem-2340	237	28	calculation	calculation	NOUN
eurjchem-2340	237	29	at	at	ADP
eurjchem-2340	237	30	the	the	DET
eurjchem-2340	237	31	lc	lc	PROPN
eurjchem-2340	237	32	-	-	PUNCT
eurjchem-2340	237	33	whpbe/6	whpbe/6	PROPN
eurjchem-2340	237	34	-	-	PUNCT
eurjchem-2340	237	35	311++g(d	311++g(d	PROPN
eurjchem-2340	237	36	,	,	PUNCT
eurjchem-2340	237	37	p	p	NOUN
eurjchem-2340	237	38	)	)	PUNCT
eurjchem-2340	237	39	level	level	NOUN
eurjchem-2340	237	40	.	.	PUNCT
eurjchem-2340	238	1	the	the	DET
eurjchem-2340	238	2	solvent	solvent	NOUN
eurjchem-2340	238	3	is	be	AUX
eurjchem-2340	238	4	hconh2	hconh2	NOUN
eurjchem-2340	238	5	.	.	PUNCT
eurjchem-2340	239	1	the	the	DET
eurjchem-2340	239	2	atom	atom	NOUN
eurjchem-2340	239	3	coordinate	coordinate	NOUN
eurjchem-2340	239	4	tables	table	NOUN
eurjchem-2340	239	5	of	of	ADP
eurjchem-2340	239	6	structures	structure	NOUN
eurjchem-2340	239	7	1	1	NUM
eurjchem-2340	239	8	and	and	CCONJ
eurjchem-2340	239	9	2	2	NUM
eurjchem-2340	239	10	are	be	AUX
eurjchem-2340	239	11	presented	present	VERB
eurjchem-2340	239	12	in	in	ADP
eurjchem-2340	239	13	the	the	DET
eurjchem-2340	239	14	supplementary	supplementary	ADJ
eurjchem-2340	239	15	material	material	NOUN
eurjchem-2340	239	16	,	,	PUNCT
eurjchem-2340	239	17	s2	s2	PROPN
eurjchem-2340	239	18	.	.	PUNCT
eurjchem-2340	240	1	no2	no2	NOUN
eurjchem-2340	240	2	+	+	CCONJ
eurjchem-2340	241	1	+	+	ADJ
eurjchem-2340	241	2	ho	ho	ADJ
eurjchem-2340	241	3	-	-	PUNCT
eurjchem-2340	241	4	no2	no2	NOUN
eurjchem-2340	241	5	ho	ho	ADJ
eurjchem-2340	241	6	-	-	PUNCT
eurjchem-2340	241	7	so3h+	so3h+	ADJ
eurjchem-2340	241	8	spontaneous	spontaneous	ADJ
eurjchem-2340	241	9	ea	ea	PROPN
eurjchem-2340	241	10	lewis	lewis	PROPN
eurjchem-2340	241	11	collision	collision	PROPN
eurjchem-2340	241	12	tri	tri	ADJ
eurjchem-2340	241	13	-	-	ADJ
eurjchem-2340	241	14	molecular	molecular	ADJ
eurjchem-2340	241	15	acidification	acidification	NOUN
eurjchem-2340	241	16	h2o	h2o	NOUN
eurjchem-2340	241	17	+	+	CCONJ
eurjchem-2340	241	18	hso4	hso4	PROPN
eurjchem-2340	241	19	(	(	PUNCT
eurjchem-2340	241	20	6	6	NUM
eurjchem-2340	241	21	)	)	PUNCT
eurjchem-2340	241	22	however	however	ADV
eurjchem-2340	241	23	,	,	PUNCT
eurjchem-2340	241	24	although	although	SCONJ
eurjchem-2340	241	25	the	the	DET
eurjchem-2340	241	26	reverse	reverse	ADJ
eurjchem-2340	241	27	reaction	reaction	NOUN
eurjchem-2340	241	28	is	be	AUX
eurjchem-2340	241	29	spontaneous	spontaneous	ADJ
eurjchem-2340	241	30	,	,	PUNCT
eurjchem-2340	241	31	the	the	DET
eurjchem-2340	241	32	ternary	ternary	ADJ
eurjchem-2340	241	33	molecule	molecule	NOUN
eurjchem-2340	241	34	system	system	NOUN
eurjchem-2340	241	35	in	in	ADP
eurjchem-2340	241	36	figure	figure	NOUN
eurjchem-2340	241	37	5	5	NUM
eurjchem-2340	241	38	,	,	PUNCT
eurjchem-2340	241	39	2	2	NUM
eurjchem-2340	241	40	takes	take	VERB
eurjchem-2340	241	41	quite	quite	DET
eurjchem-2340	241	42	a	a	DET
eurjchem-2340	241	43	long	long	ADJ
eurjchem-2340	241	44	time	time	NOUN
eurjchem-2340	241	45	to	to	PART
eurjchem-2340	241	46	form	form	VERB
eurjchem-2340	241	47	an	an	DET
eurjchem-2340	241	48	effective	effective	ADJ
eurjchem-2340	241	49	tri	tri	ADJ
eurjchem-2340	241	50	-	-	ADJ
eurjchem-2340	241	51	molecular	molecular	ADJ
eurjchem-2340	241	52	acidification	acidification	NOUN
eurjchem-2340	241	53	system	system	NOUN
eurjchem-2340	241	54	,	,	PUNCT
eurjchem-2340	241	55	which	which	PRON
eurjchem-2340	241	56	gives	give	VERB
eurjchem-2340	241	57	no2	no2	NOUN
eurjchem-2340	241	58	+	+	CCONJ
eurjchem-2340	241	59	a	a	DET
eurjchem-2340	241	60	considerable	considerable	ADJ
eurjchem-2340	241	61	lifetime	lifetime	NOUN
eurjchem-2340	241	62	,	,	PUNCT
eurjchem-2340	241	63	that	that	ADV
eurjchem-2340	241	64	is	is	ADV
eurjchem-2340	241	65	,	,	PUNCT
eurjchem-2340	241	66	it	it	PRON
eurjchem-2340	241	67	can	can	AUX
eurjchem-2340	241	68	form	form	VERB
eurjchem-2340	241	69	a	a	DET
eurjchem-2340	241	70	measurable	measurable	NOUN
eurjchem-2340	241	71	[	[	X
eurjchem-2340	241	72	no2	no2	NOUN
eurjchem-2340	241	73	+	+	X
eurjchem-2340	241	74	]	]	X
eurjchem-2340	241	75	in	in	ADP
eurjchem-2340	241	76	the	the	DET
eurjchem-2340	241	77	h2so4	h2so4	PROPN
eurjchem-2340	241	78	+	+	PROPN
eurjchem-2340	241	79	hno3	hno3	PROPN
eurjchem-2340	241	80	solution	solution	NOUN
eurjchem-2340	241	81	.	.	PUNCT
eurjchem-2340	242	1	therefore	therefore	ADV
eurjchem-2340	242	2	,	,	PUNCT
eurjchem-2340	242	3	equation	equation	NOUN
eurjchem-2340	242	4	(	(	PUNCT
eurjchem-2340	242	5	6	6	NUM
eurjchem-2340	242	6	)	)	PUNCT
eurjchem-2340	242	7	is	be	AUX
eurjchem-2340	242	8	a	a	DET
eurjchem-2340	242	9	good	good	ADJ
eurjchem-2340	242	10	chemical	chemical	NOUN
eurjchem-2340	242	11	equilibrium	equilibrium	NOUN
eurjchem-2340	242	12	.	.	PUNCT
eurjchem-2340	243	1	generating	generate	VERB
eurjchem-2340	243	2	no2	no2	NOUN
eurjchem-2340	243	3	+	+	X
eurjchem-2340	243	4	in	in	ADP
eurjchem-2340	243	5	nitric	nitric	ADJ
eurjchem-2340	243	6	acid	acid	NOUN
eurjchem-2340	243	7	also	also	ADV
eurjchem-2340	243	8	occurs	occur	VERB
eurjchem-2340	243	9	through	through	ADP
eurjchem-2340	243	10	the	the	DET
eurjchem-2340	243	11	lewis	lewis	PROPN
eurjchem-2340	243	12	collision	collision	NOUN
eurjchem-2340	243	13	between	between	ADP
eurjchem-2340	243	14	two	two	NUM
eurjchem-2340	243	15	hno3	hno3	ADJ
eurjchem-2340	243	16	molecules	molecule	NOUN
eurjchem-2340	243	17	.	.	PUNCT
eurjchem-2340	244	1	the	the	DET
eurjchem-2340	244	2	1	1	NUM
eurjchem-2340	244	3	is	be	AUX
eurjchem-2340	244	4	the	the	DET
eurjchem-2340	244	5	optimized	optimize	VERB
eurjchem-2340	244	6	initial	initial	ADJ
eurjchem-2340	244	7	structure	structure	NOUN
eurjchem-2340	244	8	and	and	CCONJ
eurjchem-2340	244	9	energy	energy	NOUN
eurjchem-2340	244	10	e1	e1	NOUN
eurjchem-2340	244	11	of	of	ADP
eurjchem-2340	244	12	2hno3	2hno3	NUM
eurjchem-2340	244	13	before	before	ADP
eurjchem-2340	244	14	collision	collision	NOUN
eurjchem-2340	244	15	(	(	PUNCT
eurjchem-2340	244	16	figure	figure	NOUN
eurjchem-2340	244	17	6	6	NUM
eurjchem-2340	244	18	)	)	PUNCT
eurjchem-2340	244	19	,	,	PUNCT
eurjchem-2340	244	20	2	2	NUM
eurjchem-2340	244	21	is	be	AUX
eurjchem-2340	244	22	the	the	DET
eurjchem-2340	244	23	optimized	optimize	VERB
eurjchem-2340	244	24	product	product	NOUN
eurjchem-2340	244	25	structure	structure	NOUN
eurjchem-2340	244	26	and	and	CCONJ
eurjchem-2340	244	27	energy	energy	NOUN
eurjchem-2340	244	28	e1	e1	NOUN
eurjchem-2340	244	29	*	*	PUNCT
eurjchem-2340	244	30	after	after	ADP
eurjchem-2340	244	31	collision	collision	NOUN
eurjchem-2340	244	32	(	(	PUNCT
eurjchem-2340	244	33	figure	figure	NOUN
eurjchem-2340	244	34	6	6	NUM
eurjchem-2340	244	35	)	)	PUNCT
eurjchem-2340	244	36	.	.	PUNCT
eurjchem-2340	245	1	the	the	DET
eurjchem-2340	245	2	optimized	optimize	VERB
eurjchem-2340	245	3	product	product	NOUN
eurjchem-2340	245	4	structure	structure	NOUN
eurjchem-2340	245	5	2	2	NUM
eurjchem-2340	245	6	also	also	ADV
eurjchem-2340	245	7	is	be	AUX
eurjchem-2340	245	8	a	a	DET
eurjchem-2340	245	9	stable	stable	ADJ
eurjchem-2340	245	10	opt	opt	NOUN
eurjchem-2340	245	11	structure	structure	NOUN
eurjchem-2340	245	12	,	,	PUNCT
eurjchem-2340	245	13	but	but	CCONJ
eurjchem-2340	245	14	different	different	ADJ
eurjchem-2340	245	15	from	from	ADP
eurjchem-2340	245	16	the	the	DET
eurjchem-2340	245	17	collision	collision	NOUN
eurjchem-2340	245	18	product	product	NOUN
eurjchem-2340	245	19	structure	structure	NOUN
eurjchem-2340	245	20	between	between	ADP
eurjchem-2340	245	21	hno3	hno3	PROPN
eurjchem-2340	245	22	and	and	CCONJ
eurjchem-2340	245	23	h2so4	h2so4	PROPN
eurjchem-2340	245	24	(	(	PUNCT
eurjchem-2340	245	25	figures	figure	NOUN
eurjchem-2340	245	26	5	5	NUM
eurjchem-2340	245	27	)	)	PUNCT
eurjchem-2340	245	28	,	,	PUNCT
eurjchem-2340	245	29	the	the	DET
eurjchem-2340	245	30	products	product	NOUN
eurjchem-2340	245	31	h2o	h2o	VERB
eurjchem-2340	245	32	and	and	CCONJ
eurjchem-2340	245	33	no3are	no3are	VERB
eurjchem-2340	245	34	on	on	ADP
eurjchem-2340	245	35	the	the	DET
eurjchem-2340	245	36	same	same	ADJ
eurjchem-2340	245	37	side	side	NOUN
eurjchem-2340	245	38	of	of	ADP
eurjchem-2340	245	39	no2	no2	NOUN
eurjchem-2340	245	40	+	+	CCONJ
eurjchem-2340	245	41	and	and	CCONJ
eurjchem-2340	245	42	are	be	AUX
eurjchem-2340	245	43	close	close	ADJ
eurjchem-2340	245	44	to	to	ADP
eurjchem-2340	245	45	each	each	DET
eurjchem-2340	245	46	other	other	ADJ
eurjchem-2340	245	47	.	.	PUNCT
eurjchem-2340	246	1	due	due	ADP
eurjchem-2340	246	2	to	to	ADP
eurjchem-2340	246	3	such	such	DET
eurjchem-2340	246	4	a	a	DET
eurjchem-2340	246	5	configuration	configuration	NOUN
eurjchem-2340	246	6	,	,	PUNCT
eurjchem-2340	246	7	the	the	DET
eurjchem-2340	246	8	three	three	NUM
eurjchem-2340	246	9	are	be	AUX
eurjchem-2340	246	10	easy	easy	ADJ
eurjchem-2340	246	11	to	to	PART
eurjchem-2340	246	12	form	form	VERB
eurjchem-2340	246	13	a	a	DET
eurjchem-2340	246	14	tri	tri	ADJ
eurjchem-2340	246	15	-	-	ADJ
eurjchem-2340	246	16	molecular	molecular	ADJ
eurjchem-2340	246	17	acidification	acidification	NOUN
eurjchem-2340	246	18	system	system	NOUN
eurjchem-2340	246	19	(	(	PUNCT
eurjchem-2340	246	20	see	see	VERB
eurjchem-2340	246	21	section	section	NOUN
eurjchem-2340	246	22	3.3	3.3	NUM
eurjchem-2340	246	23	,	,	PUNCT
eurjchem-2340	246	24	figure	figure	VERB
eurjchem-2340	246	25	7	7	NUM
eurjchem-2340	246	26	,	,	PUNCT
eurjchem-2340	246	27	5	5	NUM
eurjchem-2340	246	28	)	)	PUNCT
eurjchem-2340	246	29	.	.	PUNCT
eurjchem-2340	247	1	the	the	DET
eurjchem-2340	247	2	∠on+o	∠on+o	ADJ
eurjchem-2340	247	3	=	=	PROPN
eurjchem-2340	247	4	173.2	173.2	NUM
eurjchem-2340	247	5	°	°	NOUN
eurjchem-2340	247	6	,	,	PUNCT
eurjchem-2340	247	7	showing	show	VERB
eurjchem-2340	247	8	that	that	SCONJ
eurjchem-2340	247	9	the	the	DET
eurjchem-2340	247	10	no2	no2	NOUN
eurjchem-2340	247	11	+	+	CCONJ
eurjchem-2340	247	12	linearity	linearity	NOUN
eurjchem-2340	247	13	is	be	AUX
eurjchem-2340	247	14	worse	bad	ADJ
eurjchem-2340	247	15	than	than	ADP
eurjchem-2340	247	16	that	that	PRON
eurjchem-2340	247	17	in	in	ADP
eurjchem-2340	247	18	mixed	mixed	ADJ
eurjchem-2340	247	19	acid	acid	NOUN
eurjchem-2340	247	20	.	.	PUNCT
eurjchem-2340	248	1	therefore	therefore	ADV
eurjchem-2340	248	2	,	,	PUNCT
eurjchem-2340	248	3	the	the	DET
eurjchem-2340	248	4	stability	stability	NOUN
eurjchem-2340	248	5	of	of	ADP
eurjchem-2340	248	6	no2	no2	NOUN
eurjchem-2340	248	7	+	+	X
eurjchem-2340	248	8	in	in	ADP
eurjchem-2340	248	9	nitric	nitric	ADJ
eurjchem-2340	248	10	acid	acid	NOUN
eurjchem-2340	248	11	is	be	AUX
eurjchem-2340	248	12	not	not	PART
eurjchem-2340	248	13	as	as	ADV
eurjchem-2340	248	14	good	good	ADJ
eurjchem-2340	248	15	as	as	ADP
eurjchem-2340	248	16	in	in	ADP
eurjchem-2340	248	17	mixed	mixed	ADJ
eurjchem-2340	248	18	acid	acid	NOUN
eurjchem-2340	248	19	.	.	PUNCT
eurjchem-2340	249	1	from	from	ADP
eurjchem-2340	249	2	figure	figure	NOUN
eurjchem-2340	249	3	6	6	NUM
eurjchem-2340	249	4	,	,	PUNCT
eurjchem-2340	249	5	the	the	DET
eurjchem-2340	249	6	1	1	NUM
eurjchem-2340	249	7	and	and	CCONJ
eurjchem-2340	249	8	2	2	NUM
eurjchem-2340	249	9	,	,	PUNCT
eurjchem-2340	249	10	ea	ea	NOUN
eurjchem-2340	249	11	=	=	SYM
eurjchem-2340	249	12	e1	e1	PROPN
eurjchem-2340	249	13	*	*	PROPN
eurjchem-2340	249	14	e1	e1	PROPN
eurjchem-2340	249	15	=	=	SYM
eurjchem-2340	249	16	0.034431	0.034431	NUM
eurjchem-2340	249	17	a.u	a.u	NOUN
eurjchem-2340	249	18	.	.	PUNCT
eurjchem-2340	249	19	=	=	NOUN
eurjchem-2340	249	20	21.6	21.6	NUM
eurjchem-2340	249	21	kcal	kcal	NOUN
eurjchem-2340	249	22	/	/	SYM
eurjchem-2340	249	23	mol	mol	PROPN
eurjchem-2340	249	24	,	,	PUNCT
eurjchem-2340	249	25	showing	show	VERB
eurjchem-2340	249	26	that	that	SCONJ
eurjchem-2340	249	27	the	the	DET
eurjchem-2340	249	28	collision	collision	NOUN
eurjchem-2340	249	29	between	between	ADP
eurjchem-2340	249	30	the	the	DET
eurjchem-2340	249	31	2	2	NUM
eurjchem-2340	249	32	hno3	hno3	NOUN
eurjchem-2340	249	33	needs	need	VERB
eurjchem-2340	249	34	to	to	PART
eurjchem-2340	249	35	overcome	overcome	VERB
eurjchem-2340	249	36	a	a	DET
eurjchem-2340	249	37	much	much	ADV
eurjchem-2340	249	38	higher	high	ADJ
eurjchem-2340	249	39	barrier	barrier	NOUN
eurjchem-2340	249	40	ea	ea	NOUN
eurjchem-2340	249	41	than	than	ADP
eurjchem-2340	249	42	the	the	DET
eurjchem-2340	249	43	hno3	hno3	NOUN
eurjchem-2340	249	44	+	+	CCONJ
eurjchem-2340	249	45	h2so4	h2so4	NOUN
eurjchem-2340	249	46	in	in	ADP
eurjchem-2340	249	47	mixed	mixed	ADJ
eurjchem-2340	249	48	acid	acid	NOUN
eurjchem-2340	249	49	.	.	PUNCT
eurjchem-2340	250	1	the	the	DET
eurjchem-2340	250	2	lewis	lewis	PROPN
eurjchem-2340	250	3	collision	collision	PROPN
eurjchem-2340	250	4	reaction	reaction	NOUN
eurjchem-2340	250	5	in	in	ADP
eurjchem-2340	250	6	figure	figure	NOUN
eurjchem-2340	250	7	6	6	NUM
eurjchem-2340	250	8	can	can	AUX
eurjchem-2340	250	9	be	be	AUX
eurjchem-2340	250	10	expressed	express	VERB
eurjchem-2340	250	11	as	as	ADP
eurjchem-2340	250	12	equation	equation	NOUN
eurjchem-2340	250	13	(	(	PUNCT
eurjchem-2340	250	14	7	7	NUM
eurjchem-2340	250	15	)	)	PUNCT
eurjchem-2340	250	16	.	.	PUNCT
eurjchem-2340	251	1	hno3	hno3	PROPN
eurjchem-2340	252	1	h2so4	h2so4	PROPN
eurjchem-2340	252	2	1.870h	1.870h	PROPN
eurjchem-2340	252	3	h	h	PROPN
eurjchem-2340	252	4	lewis	lewis	PROPN
eurjchem-2340	252	5	collision	collision	PROPN
eurjchem-2340	252	6	0	0	NUM
eurjchem-2340	252	7	5	5	NUM
eurjchem-2340	252	8	10	10	NUM
eurjchem-2340	252	9	15	15	NUM
eurjchem-2340	252	10	20	20	NUM
eurjchem-2340	252	11	25	25	NUM
eurjchem-2340	252	12	0.8	0.8	NUM
eurjchem-2340	252	13	1.0	1.0	NUM
eurjchem-2340	252	14	1.2	1.2	NUM
eurjchem-2340	252	15	1.4	1.4	NUM
eurjchem-2340	252	16	1.6	1.6	NUM
eurjchem-2340	252	17	1.8	1.8	NUM
eurjchem-2340	252	18	2.0	2.0	NUM
eurjchem-2340	252	19	e	e	NOUN
eurjchem-2340	252	20	(	(	PUNCT
eurjchem-2340	252	21	k	k	X
eurjchem-2340	252	22	ca	ca	PROPN
eurjchem-2340	252	23	l	l	NOUN
eurjchem-2340	252	24	/	/	SYM
eurjchem-2340	252	25	m	m	VERB
eurjchem-2340	252	26	ol	ol	ADJ
eurjchem-2340	252	27	)	)	PUNCT
eurjchem-2340	252	28	r	r	NOUN
eurjchem-2340	252	29	(	(	PUNCT
eurjchem-2340	252	30	å	å	NOUN
eurjchem-2340	252	31	)	)	PUNCT
eurjchem-2340	252	32	hno3	hno3	NOUN
eurjchem-2340	252	33	1.826	1.826	NUM
eurjchem-2340	252	34	h2so4	h2so4	PROPN
eurjchem-2340	252	35	1.673	1.673	NUM
eurjchem-2340	252	36	h	h	NOUN
eurjchem-2340	253	1	h	h	NOUN
eurjchem-2340	253	2	h	h	PROPN
eurjchem-2340	253	3	h2o	h2o	VERB
eurjchem-2340	253	4	3.523	3.523	NUM
eurjchem-2340	253	5	no2	no2	NOUN
eurjchem-2340	253	6	+	+	CCONJ
eurjchem-2340	253	7	hso4	hso4	PROPN
eurjchem-2340	253	8	2.545	2.545	NUM
eurjchem-2340	253	9	176.7	176.7	NUM
eurjchem-2340	253	10	hongchang	hongchang	PROPN
eurjchem-2340	253	11	shi	shi	PROPN
eurjchem-2340	253	12	/	/	SYM
eurjchem-2340	253	13	european	european	PROPN
eurjchem-2340	253	14	journal	journal	PROPN
eurjchem-2340	253	15	of	of	ADP
eurjchem-2340	253	16	chemistry	chemistry	NOUN
eurjchem-2340	253	17	14	14	NUM
eurjchem-2340	253	18	(	(	PUNCT
eurjchem-2340	253	19	1	1	NUM
eurjchem-2340	253	20	)	)	PUNCT
eurjchem-2340	253	21	(	(	PUNCT
eurjchem-2340	253	22	2023	2023	NUM
eurjchem-2340	253	23	)	)	PUNCT
eurjchem-2340	253	24	39	39	NUM
eurjchem-2340	253	25	-	-	SYM
eurjchem-2340	253	26	52	52	NUM
eurjchem-2340	253	27	45	45	NUM
eurjchem-2340	253	28	2023	2023	NUM
eurjchem-2340	253	29	–	–	PUNCT
eurjchem-2340	253	30	european	european	ADJ
eurjchem-2340	253	31	journal	journal	NOUN
eurjchem-2340	253	32	of	of	ADP
eurjchem-2340	253	33	chemistry	chemistry	NOUN
eurjchem-2340	253	34	–	–	PUNCT
eurjchem-2340	253	35	cc	cc	NOUN
eurjchem-2340	253	36	by	by	ADP
eurjchem-2340	253	37	nc	nc	PROPN
eurjchem-2340	253	38	–	–	PUNCT
eurjchem-2340	253	39	doi	doi	NOUN
eurjchem-2340	253	40	:	:	PUNCT
eurjchem-2340	253	41	10.5155	10.5155	NUM
eurjchem-2340	253	42	/	/	SYM
eurjchem-2340	253	43	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	253	44	-	-	ADJ
eurjchem-2340	253	45	52.2340	52.2340	NUM
eurjchem-2340	253	46	hno3	hno3	NOUN
eurjchem-2340	253	47	+	+	CCONJ
eurjchem-2340	253	48	hno3	hno3	PROPN
eurjchem-2340	253	49	optimized	optimize	VERB
eurjchem-2340	253	50	initial	initial	ADJ
eurjchem-2340	253	51	structure	structure	NOUN
eurjchem-2340	253	52	e1	e1	NOUN
eurjchem-2340	253	53	=	=	SYM
eurjchem-2340	253	54	-561.563639	-561.563639	NOUN
eurjchem-2340	253	55	a.u	a.u	PROPN
eurjchem-2340	253	56	.	.	PROPN
eurjchem-2340	253	57	no2	no2	PROPN
eurjchem-2340	253	58	+	+	X
eurjchem-2340	254	1	+	+	NUM
eurjchem-2340	254	2	h2o	h2o	NOUN
eurjchem-2340	254	3	+	+	CCONJ
eurjchem-2340	254	4	no3−	no3−	ADP
eurjchem-2340	254	5	optimized	optimize	VERB
eurjchem-2340	254	6	product	product	NOUN
eurjchem-2340	254	7	structure	structure	NOUN
eurjchem-2340	254	8	after	after	ADP
eurjchem-2340	254	9	an	an	DET
eurjchem-2340	254	10	effective	effective	ADJ
eurjchem-2340	254	11	collision	collision	NOUN
eurjchem-2340	254	12	e1	e1	NOUN
eurjchem-2340	254	13	*	*	PUNCT
eurjchem-2340	254	14	=	=	SYM
eurjchem-2340	254	15	-561.529208	-561.529208	NUM
eurjchem-2340	254	16	a.u	a.u	PROPN
eurjchem-2340	254	17	.	.	NOUN
eurjchem-2340	254	18	1	1	NUM
eurjchem-2340	254	19	2	2	NUM
eurjchem-2340	254	20	figure	figure	NOUN
eurjchem-2340	254	21	6	6	NUM
eurjchem-2340	254	22	.	.	PUNCT
eurjchem-2340	254	23	generating	generate	VERB
eurjchem-2340	254	24	no2	no2	NOUN
eurjchem-2340	254	25	+	+	X
eurjchem-2340	254	26	by	by	ADP
eurjchem-2340	254	27	lewis	lewis	PROPN
eurjchem-2340	254	28	collision	collision	NOUN
eurjchem-2340	254	29	between	between	ADP
eurjchem-2340	254	30	two	two	NUM
eurjchem-2340	254	31	hno3	hno3	ADJ
eurjchem-2340	254	32	molecules	molecule	NOUN
eurjchem-2340	254	33	:	:	PUNCT
eurjchem-2340	254	34	1	1	NUM
eurjchem-2340	254	35	is	be	AUX
eurjchem-2340	254	36	the	the	DET
eurjchem-2340	254	37	optimized	optimize	VERB
eurjchem-2340	254	38	initial	initial	ADJ
eurjchem-2340	254	39	structure	structure	NOUN
eurjchem-2340	254	40	and	and	CCONJ
eurjchem-2340	254	41	energy	energy	NOUN
eurjchem-2340	254	42	e1	e1	NOUN
eurjchem-2340	254	43	of	of	ADP
eurjchem-2340	254	44	2	2	NUM
eurjchem-2340	254	45	hno3	hno3	NOUN
eurjchem-2340	254	46	before	before	ADP
eurjchem-2340	254	47	collision	collision	NOUN
eurjchem-2340	254	48	;	;	PUNCT
eurjchem-2340	254	49	2	2	NUM
eurjchem-2340	254	50	is	be	AUX
eurjchem-2340	254	51	optimized	optimize	VERB
eurjchem-2340	254	52	product	product	NOUN
eurjchem-2340	254	53	structure	structure	NOUN
eurjchem-2340	254	54	and	and	CCONJ
eurjchem-2340	254	55	energy	energy	NOUN
eurjchem-2340	254	56	e1	e1	NOUN
eurjchem-2340	254	57	*	*	PUNCT
eurjchem-2340	254	58	after	after	ADP
eurjchem-2340	254	59	collision	collision	NOUN
eurjchem-2340	254	60	.	.	PUNCT
eurjchem-2340	255	1	the	the	DET
eurjchem-2340	255	2	solvent	solvent	NOUN
eurjchem-2340	255	3	is	be	AUX
eurjchem-2340	255	4	hconh2	hconh2	NOUN
eurjchem-2340	255	5	.	.	PUNCT
eurjchem-2340	256	1	the	the	DET
eurjchem-2340	256	2	atom	atom	NOUN
eurjchem-2340	256	3	coordinate	coordinate	NOUN
eurjchem-2340	256	4	tables	table	NOUN
eurjchem-2340	256	5	of	of	ADP
eurjchem-2340	256	6	structures	structure	NOUN
eurjchem-2340	256	7	1	1	NUM
eurjchem-2340	256	8	and	and	CCONJ
eurjchem-2340	256	9	2	2	NUM
eurjchem-2340	256	10	are	be	AUX
eurjchem-2340	256	11	presented	present	VERB
eurjchem-2340	256	12	in	in	ADP
eurjchem-2340	256	13	the	the	DET
eurjchem-2340	256	14	supplementary	supplementary	ADJ
eurjchem-2340	256	15	material	material	NOUN
eurjchem-2340	256	16	,	,	PUNCT
eurjchem-2340	256	17	s3	s3	PROPN
eurjchem-2340	256	18	.	.	PUNCT
eurjchem-2340	257	1	no2	no2	PROPN
eurjchem-2340	257	2	+	+	CCONJ
eurjchem-2340	258	1	+	+	ADJ
eurjchem-2340	258	2	ho	ho	ADJ
eurjchem-2340	258	3	-	-	PUNCT
eurjchem-2340	258	4	no2	no2	NOUN
eurjchem-2340	258	5	hono2	hono2	NOUN
eurjchem-2340	258	6	+	+	CCONJ
eurjchem-2340	258	7	spontaneous	spontaneous	ADJ
eurjchem-2340	258	8	ea	ea	PROPN
eurjchem-2340	258	9	lewis	lewis	PROPN
eurjchem-2340	258	10	collision	collision	PROPN
eurjchem-2340	258	11	tri	tri	ADJ
eurjchem-2340	258	12	-	-	ADJ
eurjchem-2340	258	13	molecular	molecular	ADJ
eurjchem-2340	258	14	acidification	acidification	NOUN
eurjchem-2340	258	15	h2o	h2o	NOUN
eurjchem-2340	258	16	+	+	CCONJ
eurjchem-2340	258	17	no3	no3	PROPN
eurjchem-2340	258	18	(	(	PUNCT
eurjchem-2340	258	19	7	7	NUM
eurjchem-2340	258	20	)	)	PUNCT
eurjchem-2340	258	21	equation	equation	NOUN
eurjchem-2340	258	22	(	(	PUNCT
eurjchem-2340	258	23	7	7	X
eurjchem-2340	258	24	)	)	PUNCT
eurjchem-2340	258	25	also	also	ADV
eurjchem-2340	258	26	is	be	AUX
eurjchem-2340	258	27	a	a	DET
eurjchem-2340	258	28	chemical	chemical	ADJ
eurjchem-2340	258	29	equilibrium	equilibrium	NOUN
eurjchem-2340	259	1	[	[	X
eurjchem-2340	259	2	47	47	NUM
eurjchem-2340	259	3	]	]	PUNCT
eurjchem-2340	259	4	,	,	PUNCT
eurjchem-2340	259	5	the	the	DET
eurjchem-2340	259	6	left	left	NOUN
eurjchem-2340	259	7	→	→	SYM
eurjchem-2340	259	8	right	right	ADJ
eurjchem-2340	259	9	shows	show	VERB
eurjchem-2340	259	10	that	that	SCONJ
eurjchem-2340	259	11	the	the	DET
eurjchem-2340	259	12	two	two	NUM
eurjchem-2340	259	13	hno3	hno3	NOUN
eurjchem-2340	259	14	molecules	molecule	NOUN
eurjchem-2340	259	15	become	become	VERB
eurjchem-2340	259	16	into	into	ADP
eurjchem-2340	259	17	the	the	DET
eurjchem-2340	259	18	product	product	NOUN
eurjchem-2340	259	19	no2	no2	NOUN
eurjchem-2340	259	20	+	+	CCONJ
eurjchem-2340	259	21	+	+	NUM
eurjchem-2340	259	22	h2o	h2o	PROPN
eurjchem-2340	259	23	+	+	CCONJ
eurjchem-2340	259	24	no3	no3	NOUN
eurjchem-2340	259	25	⎺	⎺	PROPN
eurjchem-2340	259	26	through	through	ADP
eurjchem-2340	259	27	a	a	DET
eurjchem-2340	259	28	lewis	lewis	PROPN
eurjchem-2340	259	29	collision	collision	NOUN
eurjchem-2340	259	30	,	,	PUNCT
eurjchem-2340	259	31	and	and	CCONJ
eurjchem-2340	259	32	that	that	PRON
eurjchem-2340	259	33	makes	make	VERB
eurjchem-2340	259	34	the	the	DET
eurjchem-2340	259	35	bimolecular	bimolecular	ADJ
eurjchem-2340	259	36	system	system	NOUN
eurjchem-2340	259	37	becomes	become	VERB
eurjchem-2340	259	38	a	a	DET
eurjchem-2340	259	39	tri	tri	ADJ
eurjchem-2340	259	40	-	-	ADJ
eurjchem-2340	259	41	molecular	molecular	ADJ
eurjchem-2340	259	42	one	one	NOUN
eurjchem-2340	259	43	,	,	PUNCT
eurjchem-2340	259	44	but	but	CCONJ
eurjchem-2340	259	45	the	the	DET
eurjchem-2340	259	46	ea	ea	NOUN
eurjchem-2340	259	47	is	be	AUX
eurjchem-2340	259	48	much	much	ADV
eurjchem-2340	259	49	higher	high	ADJ
eurjchem-2340	259	50	than	than	ADP
eurjchem-2340	259	51	in	in	ADP
eurjchem-2340	259	52	mixed	mixed	ADJ
eurjchem-2340	259	53	acid	acid	NOUN
eurjchem-2340	259	54	.	.	PUNCT
eurjchem-2340	260	1	the	the	DET
eurjchem-2340	260	2	right	right	NOUN
eurjchem-2340	260	3	→	→	PUNCT
eurjchem-2340	260	4	left	leave	VERB
eurjchem-2340	260	5	is	be	AUX
eurjchem-2340	260	6	the	the	DET
eurjchem-2340	260	7	no2	no2	NOUN
eurjchem-2340	260	8	+	+	CCONJ
eurjchem-2340	260	9	to	to	PART
eurjchem-2340	260	10	be	be	AUX
eurjchem-2340	260	11	acidified	acidify	VERB
eurjchem-2340	260	12	into	into	ADP
eurjchem-2340	260	13	2	2	NUM
eurjchem-2340	260	14	hno3	hno3	NOUN
eurjchem-2340	260	15	,	,	PUNCT
eurjchem-2340	260	16	which	which	PRON
eurjchem-2340	260	17	is	be	AUX
eurjchem-2340	260	18	a	a	DET
eurjchem-2340	260	19	spontaneous	spontaneous	ADJ
eurjchem-2340	260	20	trimolecular	trimolecular	ADJ
eurjchem-2340	260	21	electrophilic	electrophilic	ADJ
eurjchem-2340	260	22	substitution	substitution	NOUN
eurjchem-2340	260	23	.	.	PUNCT
eurjchem-2340	261	1	due	due	ADP
eurjchem-2340	261	2	to	to	ADP
eurjchem-2340	261	3	the	the	DET
eurjchem-2340	261	4	fact	fact	NOUN
eurjchem-2340	261	5	that	that	SCONJ
eurjchem-2340	261	6	no2	no2	PROPN
eurjchem-2340	261	7	+	+	CCONJ
eurjchem-2340	261	8	is	be	AUX
eurjchem-2340	261	9	not	not	PART
eurjchem-2340	261	10	an	an	DET
eurjchem-2340	261	11	adequate	adequate	ADJ
eurjchem-2340	261	12	stable	stable	ADJ
eurjchem-2340	261	13	ion	ion	NOUN
eurjchem-2340	261	14	in	in	ADP
eurjchem-2340	261	15	nitric	nitric	ADJ
eurjchem-2340	261	16	acid	acid	NOUN
eurjchem-2340	261	17	,	,	PUNCT
eurjchem-2340	261	18	the	the	DET
eurjchem-2340	261	19	rate	rate	NOUN
eurjchem-2340	261	20	at	at	ADP
eurjchem-2340	261	21	which	which	PRON
eurjchem-2340	261	22	no2	no2	NOUN
eurjchem-2340	261	23	+	+	CCONJ
eurjchem-2340	261	24	is	be	AUX
eurjchem-2340	261	25	acidified	acidify	VERB
eurjchem-2340	261	26	is	be	AUX
eurjchem-2340	261	27	much	much	ADV
eurjchem-2340	261	28	faster	fast	ADJ
eurjchem-2340	261	29	than	than	ADP
eurjchem-2340	261	30	in	in	ADP
eurjchem-2340	261	31	mixed	mixed	ADJ
eurjchem-2340	261	32	acid	acid	NOUN
eurjchem-2340	261	33	.	.	PUNCT
eurjchem-2340	262	1	therefore	therefore	ADV
eurjchem-2340	262	2	,	,	PUNCT
eurjchem-2340	262	3	the	the	DET
eurjchem-2340	262	4	[	[	X
eurjchem-2340	262	5	no2	no2	NOUN
eurjchem-2340	262	6	+	+	X
eurjchem-2340	262	7	]	]	X
eurjchem-2340	262	8	is	be	AUX
eurjchem-2340	262	9	much	much	ADV
eurjchem-2340	262	10	lower	low	ADJ
eurjchem-2340	262	11	than	than	ADP
eurjchem-2340	262	12	that	that	PRON
eurjchem-2340	262	13	in	in	ADP
eurjchem-2340	262	14	mixed	mixed	ADJ
eurjchem-2340	262	15	acid	acid	NOUN
eurjchem-2340	262	16	.	.	PUNCT
eurjchem-2340	263	1	although	although	SCONJ
eurjchem-2340	263	2	equation	equation	NOUN
eurjchem-2340	263	3	(	(	PUNCT
eurjchem-2340	263	4	7	7	X
eurjchem-2340	263	5	)	)	PUNCT
eurjchem-2340	263	6	is	be	AUX
eurjchem-2340	263	7	a	a	DET
eurjchem-2340	263	8	chemical	chemical	ADJ
eurjchem-2340	263	9	equilibrium	equilibrium	NOUN
eurjchem-2340	263	10	,	,	PUNCT
eurjchem-2340	263	11	it	it	PRON
eurjchem-2340	263	12	is	be	AUX
eurjchem-2340	263	13	not	not	PART
eurjchem-2340	263	14	a	a	DET
eurjchem-2340	263	15	good	good	ADJ
eurjchem-2340	263	16	one	one	NUM
eurjchem-2340	263	17	.	.	PUNCT
eurjchem-2340	264	1	the	the	DET
eurjchem-2340	264	2	ea	ea	NOUN
eurjchem-2340	264	3	of	of	ADP
eurjchem-2340	264	4	generating	generate	VERB
eurjchem-2340	264	5	no2	no2	NOUN
eurjchem-2340	264	6	+	+	CCONJ
eurjchem-2340	264	7	is	be	AUX
eurjchem-2340	264	8	21.6	21.6	NUM
eurjchem-2340	264	9	kcal	kcal	NOUN
eurjchem-2340	264	10	/	/	SYM
eurjchem-2340	264	11	mol	mol	PROPN
eurjchem-2340	264	12	,	,	PUNCT
eurjchem-2340	264	13	which	which	PRON
eurjchem-2340	264	14	is	be	AUX
eurjchem-2340	264	15	4	4	NUM
eurjchem-2340	264	16	kcal	kcal	NOUN
eurjchem-2340	264	17	/	/	SYM
eurjchem-2340	264	18	mol	mol	NOUN
eurjchem-2340	264	19	higher	high	ADJ
eurjchem-2340	264	20	than	than	ADP
eurjchem-2340	264	21	in	in	ADP
eurjchem-2340	264	22	mixed	mixed	ADJ
eurjchem-2340	264	23	acid	acid	NOUN
eurjchem-2340	264	24	.	.	PUNCT
eurjchem-2340	265	1	this	this	PRON
eurjchem-2340	265	2	is	be	AUX
eurjchem-2340	265	3	a	a	DET
eurjchem-2340	265	4	big	big	ADJ
eurjchem-2340	265	5	increase	increase	NOUN
eurjchem-2340	265	6	for	for	ADP
eurjchem-2340	265	7	reaction	reaction	NOUN
eurjchem-2340	265	8	barrier	barrier	NOUN
eurjchem-2340	265	9	.	.	PUNCT
eurjchem-2340	266	1	ingold	ingold	PROPN
eurjchem-2340	267	1	[	[	X
eurjchem-2340	267	2	15,16	15,16	NUM
eurjchem-2340	267	3	]	]	PUNCT
eurjchem-2340	267	4	referred	refer	VERB
eurjchem-2340	267	5	to	to	ADP
eurjchem-2340	267	6	the	the	DET
eurjchem-2340	267	7	generation	generation	NOUN
eurjchem-2340	267	8	of	of	ADP
eurjchem-2340	267	9	no2	no2	NOUN
eurjchem-2340	267	10	+	+	X
eurjchem-2340	267	11	in	in	ADP
eurjchem-2340	267	12	nitric	nitric	ADJ
eurjchem-2340	267	13	acid	acid	NOUN
eurjchem-2340	267	14	as	as	ADP
eurjchem-2340	267	15	an	an	DET
eurjchem-2340	267	16	automatic	automatic	ADJ
eurjchem-2340	267	17	“	"	PUNCT
eurjchem-2340	267	18	self	self	NOUN
eurjchem-2340	267	19	-	-	PUNCT
eurjchem-2340	267	20	dissociation	dissociation	NOUN
eurjchem-2340	267	21	”	"	PUNCT
eurjchem-2340	267	22	of	of	ADP
eurjchem-2340	267	23	2hno3	2hno3	NUM
eurjchem-2340	267	24	molecules	molecule	NOUN
eurjchem-2340	267	25	.	.	PUNCT
eurjchem-2340	268	1	however	however	ADV
eurjchem-2340	268	2	,	,	PUNCT
eurjchem-2340	268	3	the	the	DET
eurjchem-2340	268	4	“	"	PUNCT
eurjchem-2340	268	5	self	self	NOUN
eurjchem-2340	268	6	-	-	PUNCT
eurjchem-2340	268	7	dissociation	dissociation	NOUN
eurjchem-2340	268	8	”	"	PUNCT
eurjchem-2340	268	9	is	be	AUX
eurjchem-2340	268	10	not	not	PART
eurjchem-2340	268	11	only	only	ADV
eurjchem-2340	268	12	incorrect	incorrect	ADJ
eurjchem-2340	268	13	,	,	PUNCT
eurjchem-2340	268	14	but	but	CCONJ
eurjchem-2340	268	15	also	also	ADV
eurjchem-2340	268	16	needs	need	VERB
eurjchem-2340	268	17	to	to	PART
eurjchem-2340	268	18	overcome	overcome	VERB
eurjchem-2340	268	19	a	a	DET
eurjchem-2340	268	20	barrier	barrier	NOUN
eurjchem-2340	268	21	much	much	ADV
eurjchem-2340	268	22	higher	high	ADJ
eurjchem-2340	268	23	than	than	ADP
eurjchem-2340	268	24	in	in	ADP
eurjchem-2340	268	25	mixed	mixed	ADJ
eurjchem-2340	268	26	acid	acid	NOUN
eurjchem-2340	268	27	.	.	PUNCT
eurjchem-2340	269	1	3.3	3.3	NUM
eurjchem-2340	269	2	.	.	PUNCT
eurjchem-2340	270	1	acidification	acidification	NOUN
eurjchem-2340	270	2	of	of	ADP
eurjchem-2340	270	3	no2	no2	NOUN
eurjchem-2340	270	4	+	+	CCONJ
eurjchem-2340	270	5	is	be	AUX
eurjchem-2340	270	6	a	a	DET
eurjchem-2340	270	7	spontaneous	spontaneous	ADJ
eurjchem-2340	270	8	poly(≥3)molecular	poly(≥3)molecular	PROPN
eurjchem-2340	270	9	electrophilic	electrophilic	ADJ
eurjchem-2340	270	10	substitution	substitution	NOUN
eurjchem-2340	270	11	the	the	DET
eurjchem-2340	270	12	dft	dft	PROPN
eurjchem-2340	270	13	calculation	calculation	NOUN
eurjchem-2340	270	14	found	find	VERB
eurjchem-2340	270	15	that	that	SCONJ
eurjchem-2340	270	16	the	the	DET
eurjchem-2340	270	17	nitronium	nitronium	NOUN
eurjchem-2340	270	18	ion	ion	NOUN
eurjchem-2340	270	19	no2	no2	NOUN
eurjchem-2340	270	20	+	+	CCONJ
eurjchem-2340	270	21	is	be	AUX
eurjchem-2340	270	22	easily	easily	ADV
eurjchem-2340	270	23	acidified	acidify	VERB
eurjchem-2340	270	24	back	back	ADV
eurjchem-2340	270	25	to	to	ADP
eurjchem-2340	270	26	the	the	DET
eurjchem-2340	270	27	hno3	hno3	PROPN
eurjchem-2340	270	28	molecule	molecule	NOUN
eurjchem-2340	270	29	.	.	PUNCT
eurjchem-2340	271	1	the	the	DET
eurjchem-2340	271	2	system	system	NOUN
eurjchem-2340	271	3	in	in	ADP
eurjchem-2340	271	4	mixed	mixed	ADJ
eurjchem-2340	271	5	acid	acid	NOUN
eurjchem-2340	271	6	is	be	AUX
eurjchem-2340	271	7	a	a	DET
eurjchem-2340	271	8	tri	tri	ADJ
eurjchem-2340	271	9	-	-	ADJ
eurjchem-2340	271	10	molecular	molecular	ADJ
eurjchem-2340	271	11	one	one	NUM
eurjchem-2340	271	12	no2	no2	NOUN
eurjchem-2340	271	13	+	+	CCONJ
eurjchem-2340	271	14	+	+	NUM
eurjchem-2340	271	15	h2o	h2o	PROPN
eurjchem-2340	271	16	+	+	CCONJ
eurjchem-2340	271	17	hso4	hso4	PROPN
eurjchem-2340	271	18	⎺	⎺	PROPN
eurjchem-2340	271	19	(	(	PUNCT
eurjchem-2340	271	20	equation	equation	NOUN
eurjchem-2340	271	21	(	(	PUNCT
eurjchem-2340	271	22	6	6	NUM
eurjchem-2340	271	23	)	)	PUNCT
eurjchem-2340	271	24	,	,	PUNCT
eurjchem-2340	271	25	right	right	ADJ
eurjchem-2340	271	26	→	→	PUNCT
eurjchem-2340	271	27	left	left	ADJ
eurjchem-2340	271	28	)	)	PUNCT
eurjchem-2340	271	29	.	.	PUNCT
eurjchem-2340	272	1	a	a	DET
eurjchem-2340	272	2	similar	similar	ADJ
eurjchem-2340	272	3	tri	tri	ADJ
eurjchem-2340	272	4	-	-	ADJ
eurjchem-2340	272	5	molecular	molecular	ADJ
eurjchem-2340	272	6	system	system	NOUN
eurjchem-2340	272	7	no2	no2	NOUN
eurjchem-2340	272	8	+	+	CCONJ
eurjchem-2340	272	9	+	+	NUM
eurjchem-2340	272	10	h2o	h2o	PROPN
eurjchem-2340	272	11	+	+	CCONJ
eurjchem-2340	272	12	no3	no3	NOUN
eurjchem-2340	272	13	⎺	⎺	PROPN
eurjchem-2340	272	14	(	(	PUNCT
eurjchem-2340	272	15	equation	equation	NOUN
eurjchem-2340	272	16	(	(	PUNCT
eurjchem-2340	272	17	7	7	NUM
eurjchem-2340	272	18	)	)	PUNCT
eurjchem-2340	272	19	,	,	PUNCT
eurjchem-2340	272	20	right	right	ADJ
eurjchem-2340	272	21	→	→	PUNCT
eurjchem-2340	272	22	left	left	ADJ
eurjchem-2340	272	23	)	)	PUNCT
eurjchem-2340	272	24	also	also	ADV
eurjchem-2340	272	25	exists	exist	VERB
eurjchem-2340	272	26	in	in	ADP
eurjchem-2340	272	27	pure	pure	ADJ
eurjchem-2340	272	28	nitric	nitric	ADJ
eurjchem-2340	272	29	acid	acid	NOUN
eurjchem-2340	272	30	.	.	PUNCT
eurjchem-2340	273	1	for	for	ADP
eurjchem-2340	273	2	the	the	DET
eurjchem-2340	273	3	benzene	benzene	NOUN
eurjchem-2340	273	4	nitration	nitration	NOUN
eurjchem-2340	273	5	in	in	ADP
eurjchem-2340	273	6	nitric	nitric	ADJ
eurjchem-2340	273	7	acid	acid	NOUN
eurjchem-2340	273	8	,	,	PUNCT
eurjchem-2340	273	9	the	the	DET
eurjchem-2340	273	10	acidification	acidification	NOUN
eurjchem-2340	273	11	system	system	NOUN
eurjchem-2340	273	12	no2	no2	NOUN
eurjchem-2340	273	13	+	+	CCONJ
eurjchem-2340	273	14	+	+	NUM
eurjchem-2340	273	15	nh2o	nh2o	NOUN
eurjchem-2340	273	16	(	(	PUNCT
eurjchem-2340	273	17	n	n	CCONJ
eurjchem-2340	273	18	≥	≥	NOUN
eurjchem-2340	273	19	2	2	NUM
eurjchem-2340	273	20	)	)	PUNCT
eurjchem-2340	273	21	also	also	ADV
eurjchem-2340	273	22	exists	exist	VERB
eurjchem-2340	273	23	because	because	SCONJ
eurjchem-2340	273	24	there	there	PRON
eurjchem-2340	273	25	are	be	VERB
eurjchem-2340	273	26	large	large	ADJ
eurjchem-2340	273	27	amount	amount	NOUN
eurjchem-2340	273	28	of	of	ADP
eurjchem-2340	273	29	water	water	NOUN
eurjchem-2340	273	30	in	in	ADP
eurjchem-2340	273	31	nitric	nitric	ADJ
eurjchem-2340	273	32	acid	acid	NOUN
eurjchem-2340	273	33	.	.	PUNCT
eurjchem-2340	274	1	the	the	DET
eurjchem-2340	274	2	acidification	acidification	NOUN
eurjchem-2340	274	3	is	be	AUX
eurjchem-2340	274	4	a	a	DET
eurjchem-2340	274	5	spontaneous	spontaneous	ADJ
eurjchem-2340	274	6	poly(≥3)molecular	poly(≥3)molecular	PROPN
eurjchem-2340	274	7	electrophilic	electrophilic	ADJ
eurjchem-2340	274	8	substitution	substitution	NOUN
eurjchem-2340	274	9	.	.	PUNCT
eurjchem-2340	275	1	no2	no2	NOUN
eurjchem-2340	275	2	+	+	CCONJ
eurjchem-2340	275	3	ion	ion	NOUN
eurjchem-2340	275	4	is	be	AUX
eurjchem-2340	275	5	the	the	DET
eurjchem-2340	275	6	electrophile	electrophile	NOUN
eurjchem-2340	275	7	.	.	PUNCT
eurjchem-2340	276	1	the	the	DET
eurjchem-2340	276	2	hso4	hso4	PROPN
eurjchem-2340	276	3	⎺	⎺	PROPN
eurjchem-2340	276	4	or	or	CCONJ
eurjchem-2340	276	5	no3	no3	NOUN
eurjchem-2340	276	6	⎺	⎺	PROPN
eurjchem-2340	276	7	or	or	CCONJ
eurjchem-2340	276	8	h2o	h2o	PROPN
eurjchem-2340	276	9	is	be	AUX
eurjchem-2340	276	10	the	the	DET
eurjchem-2340	276	11	proton	proton	NOUN
eurjchem-2340	276	12	acceptor	acceptor	NOUN
eurjchem-2340	276	13	.	.	PUNCT
eurjchem-2340	277	1	it	it	PRON
eurjchem-2340	277	2	is	be	AUX
eurjchem-2340	277	3	generally	generally	ADV
eurjchem-2340	277	4	believed	believe	VERB
eurjchem-2340	277	5	that	that	SCONJ
eurjchem-2340	277	6	no2	no2	NOUN
eurjchem-2340	277	7	+	+	CCONJ
eurjchem-2340	277	8	is	be	AUX
eurjchem-2340	277	9	acidified	acidify	VERB
eurjchem-2340	277	10	through	through	ADP
eurjchem-2340	277	11	a	a	DET
eurjchem-2340	277	12	twostep	twostep	NOUN
eurjchem-2340	277	13	reaction	reaction	NOUN
eurjchem-2340	277	14	:	:	PUNCT
eurjchem-2340	277	15	no2	no2	NOUN
eurjchem-2340	277	16	+	+	X
eurjchem-2340	277	17	+	+	NUM
eurjchem-2340	277	18	h2o	h2o	NOUN
eurjchem-2340	277	19	→	→	SYM
eurjchem-2340	277	20	o2n	o2n	PROPN
eurjchem-2340	277	21	-	-	PUNCT
eurjchem-2340	277	22	oh2	oh2	PROPN
eurjchem-2340	277	23	+	+	PROPN
eurjchem-2340	277	24	+	+	ADJ
eurjchem-2340	277	25	h2o	h2o	NOUN
eurjchem-2340	277	26	→	→	SYM
eurjchem-2340	277	27	hono2	hono2	PROPN
eurjchem-2340	278	1	+	+	CCONJ
eurjchem-2340	278	2	h3o+	h3o+	PROPN
eurjchem-2340	278	3	,	,	PUNCT
eurjchem-2340	278	4	but	but	CCONJ
eurjchem-2340	278	5	the	the	DET
eurjchem-2340	278	6	two	two	NUM
eurjchem-2340	278	7	-	-	PUNCT
eurjchem-2340	278	8	step	step	NOUN
eurjchem-2340	278	9	acidification	acidification	NOUN
eurjchem-2340	278	10	is	be	AUX
eurjchem-2340	278	11	incorrect	incorrect	ADJ
eurjchem-2340	278	12	.	.	PUNCT
eurjchem-2340	279	1	as	as	SCONJ
eurjchem-2340	279	2	mentioned	mention	VERB
eurjchem-2340	279	3	above	above	ADV
eurjchem-2340	279	4	(	(	PUNCT
eurjchem-2340	279	5	section	section	NOUN
eurjchem-2340	279	6	3.1	3.1	NUM
eurjchem-2340	279	7	)	)	PUNCT
eurjchem-2340	279	8	,	,	PUNCT
eurjchem-2340	279	9	the	the	DET
eurjchem-2340	279	10	no2	no2	NOUN
eurjchem-2340	279	11	+	+	CCONJ
eurjchem-2340	279	12	and	and	CCONJ
eurjchem-2340	279	13	one	one	NUM
eurjchem-2340	279	14	h2o	h2o	ADJ
eurjchem-2340	279	15	molecule	molecule	NOUN
eurjchem-2340	279	16	can	can	AUX
eurjchem-2340	279	17	not	not	PART
eurjchem-2340	279	18	form	form	VERB
eurjchem-2340	279	19	the	the	DET
eurjchem-2340	279	20	σ	σ	NOUN
eurjchem-2340	279	21	-	-	PUNCT
eurjchem-2340	279	22	complex	complex	ADJ
eurjchem-2340	279	23	(	(	PUNCT
eurjchem-2340	279	24	figure	figure	NOUN
eurjchem-2340	279	25	1	1	NUM
eurjchem-2340	279	26	,	,	PUNCT
eurjchem-2340	279	27	3	3	NUM
eurjchem-2340	279	28	-	-	SYM
eurjchem-2340	279	29	6	6	NUM
eurjchem-2340	279	30	)	)	PUNCT
eurjchem-2340	279	31	.	.	PUNCT
eurjchem-2340	280	1	1	1	NUM
eurjchem-2340	280	2	shows	show	VERB
eurjchem-2340	280	3	an	an	DET
eurjchem-2340	280	4	initial	initial	ADJ
eurjchem-2340	280	5	tri	tri	ADJ
eurjchem-2340	280	6	-	-	ADJ
eurjchem-2340	280	7	molecular	molecular	ADJ
eurjchem-2340	280	8	structure	structure	NOUN
eurjchem-2340	280	9	setting	setting	NOUN
eurjchem-2340	280	10	of	of	ADP
eurjchem-2340	280	11	no2	no2	NOUN
eurjchem-2340	280	12	+	+	CCONJ
eurjchem-2340	280	13	+	+	NUM
eurjchem-2340	280	14	h2o	h2o	PROPN
eurjchem-2340	280	15	+	+	CCONJ
eurjchem-2340	280	16	hso4	hso4	PROPN
eurjchem-2340	280	17	⎺	⎺	PROPN
eurjchem-2340	280	18	(	(	PUNCT
eurjchem-2340	280	19	figure	figure	VERB
eurjchem-2340	280	20	7	7	NUM
eurjchem-2340	280	21	)	)	PUNCT
eurjchem-2340	280	22	,	,	PUNCT
eurjchem-2340	280	23	2	2	NUM
eurjchem-2340	280	24	is	be	AUX
eurjchem-2340	280	25	the	the	DET
eurjchem-2340	280	26	optimized	optimize	VERB
eurjchem-2340	280	27	structure	structure	NOUN
eurjchem-2340	280	28	of	of	ADP
eurjchem-2340	280	29	1	1	NUM
eurjchem-2340	280	30	,	,	PUNCT
eurjchem-2340	280	31	the	the	DET
eurjchem-2340	280	32	optimization	optimization	NOUN
eurjchem-2340	280	33	generates	generate	VERB
eurjchem-2340	280	34	a	a	DET
eurjchem-2340	280	35	hno3	hno3	NOUN
eurjchem-2340	280	36	and	and	CCONJ
eurjchem-2340	280	37	a	a	DET
eurjchem-2340	280	38	h2so4	h2so4	PROPN
eurjchem-2340	280	39	molecule	molecule	NOUN
eurjchem-2340	280	40	(	(	PUNCT
eurjchem-2340	280	41	figure	figure	NOUN
eurjchem-2340	280	42	7	7	NUM
eurjchem-2340	280	43	)	)	PUNCT
eurjchem-2340	280	44	.	.	PUNCT
eurjchem-2340	281	1	in	in	ADP
eurjchem-2340	281	2	the	the	DET
eurjchem-2340	281	3	tri	tri	ADJ
eurjchem-2340	281	4	-	-	ADJ
eurjchem-2340	281	5	molecular	molecular	ADJ
eurjchem-2340	281	6	acidification	acidification	NOUN
eurjchem-2340	281	7	,	,	PUNCT
eurjchem-2340	281	8	no2	no2	NOUN
eurjchem-2340	281	9	+	+	CCONJ
eurjchem-2340	281	10	combines	combine	VERB
eurjchem-2340	281	11	with	with	ADP
eurjchem-2340	281	12	the	the	DET
eurjchem-2340	281	13	h2o	h2o	NOUN
eurjchem-2340	281	14	at	at	ADP
eurjchem-2340	281	15	the	the	DET
eurjchem-2340	281	16	same	same	ADJ
eurjchem-2340	281	17	time	time	NOUN
eurjchem-2340	281	18	the	the	DET
eurjchem-2340	281	19	hso4	hso4	PROPN
eurjchem-2340	281	20	⎺	⎺	PROPN
eurjchem-2340	281	21	ion	ion	NOUN
eurjchem-2340	281	22	accepted	accept	VERB
eurjchem-2340	281	23	a	a	DET
eurjchem-2340	281	24	proton	proton	NOUN
eurjchem-2340	281	25	h+	h+	X
eurjchem-2340	281	26	of	of	ADP
eurjchem-2340	281	27	the	the	DET
eurjchem-2340	281	28	h2o	h2o	NOUN
eurjchem-2340	281	29	,	,	PUNCT
eurjchem-2340	281	30	and	and	CCONJ
eurjchem-2340	281	31	thus	thus	ADV
eurjchem-2340	281	32	a	a	DET
eurjchem-2340	281	33	h2so4	h2so4	NOUN
eurjchem-2340	281	34	and	and	CCONJ
eurjchem-2340	281	35	a	a	DET
eurjchem-2340	281	36	hno3	hno3	NOUN
eurjchem-2340	281	37	are	be	AUX
eurjchem-2340	281	38	formed	form	VERB
eurjchem-2340	281	39	.	.	PUNCT
eurjchem-2340	282	1	1	1	NUM
eurjchem-2340	282	2	→	→	SYM
eurjchem-2340	282	3	2	2	NUM
eurjchem-2340	282	4	is	be	AUX
eurjchem-2340	282	5	the	the	DET
eurjchem-2340	282	6	reverse	reverse	ADJ
eurjchem-2340	282	7	reaction	reaction	NOUN
eurjchem-2340	282	8	in	in	ADP
eurjchem-2340	282	9	equation	equation	NOUN
eurjchem-2340	282	10	(	(	PUNCT
eurjchem-2340	282	11	6	6	NUM
eurjchem-2340	282	12	)	)	PUNCT
eurjchem-2340	282	13	.	.	PUNCT
eurjchem-2340	283	1	the	the	DET
eurjchem-2340	283	2	electrophilic	electrophilic	ADJ
eurjchem-2340	283	3	substitution	substitution	NOUN
eurjchem-2340	283	4	process	process	NOUN
eurjchem-2340	283	5	for	for	ADP
eurjchem-2340	283	6	acidification	acidification	NOUN
eurjchem-2340	283	7	of	of	ADP
eurjchem-2340	283	8	no2	no2	NOUN
eurjchem-2340	283	9	+	+	CCONJ
eurjchem-2340	283	10	is	be	AUX
eurjchem-2340	283	11	also	also	ADV
eurjchem-2340	283	12	the	the	DET
eurjchem-2340	283	13	transfer	transfer	NOUN
eurjchem-2340	283	14	of	of	ADP
eurjchem-2340	283	15	frontier	frontier	NOUN
eurjchem-2340	283	16	mo	mo	NOUN
eurjchem-2340	283	17	electrons	electron	NOUN
eurjchem-2340	283	18	of	of	ADP
eurjchem-2340	283	19	h2o	h2o	NOUN
eurjchem-2340	283	20	to	to	ADP
eurjchem-2340	283	21	lumo	lumo	NOUN
eurjchem-2340	283	22	of	of	ADP
eurjchem-2340	283	23	no2	no2	NOUN
eurjchem-2340	283	24	+	+	PROPN
eurjchem-2340	283	25	.	.	PUNCT
eurjchem-2340	284	1	no2	no2	NOUN
eurjchem-2340	284	2	+	+	CCONJ
eurjchem-2340	284	3	and	and	CCONJ
eurjchem-2340	284	4	hso4	hso4	PROPN
eurjchem-2340	284	5	⎺	⎺	PROPN
eurjchem-2340	284	6	are	be	AUX
eurjchem-2340	284	7	acidified	acidify	VERB
eurjchem-2340	284	8	to	to	ADP
eurjchem-2340	284	9	hno3	hno3	PROPN
eurjchem-2340	284	10	and	and	CCONJ
eurjchem-2340	284	11	h2so4	h2so4	PROPN
eurjchem-2340	284	12	in	in	ADP
eurjchem-2340	284	13	one	one	NUM
eurjchem-2340	284	14	step	step	NOUN
eurjchem-2340	284	15	.	.	PUNCT
eurjchem-2340	285	1	the	the	DET
eurjchem-2340	285	2	products	product	NOUN
eurjchem-2340	285	3	3	3	NUM
eurjchem-2340	285	4	and	and	CCONJ
eurjchem-2340	285	5	4	4	NUM
eurjchem-2340	285	6	are	be	AUX
eurjchem-2340	285	7	the	the	DET
eurjchem-2340	285	8	optimized	optimize	VERB
eurjchem-2340	285	9	structure	structure	NOUN
eurjchem-2340	285	10	of	of	ADP
eurjchem-2340	285	11	the	the	DET
eurjchem-2340	285	12	setting	setting	NOUN
eurjchem-2340	285	13	1	1	NUM
eurjchem-2340	285	14	with	with	ADP
eurjchem-2340	285	15	homo-3	homo-3	PROPN
eurjchem-2340	285	16	and	and	CCONJ
eurjchem-2340	285	17	lumo	lumo	NOUN
eurjchem-2340	285	18	images	image	NOUN
eurjchem-2340	285	19	and	and	CCONJ
eurjchem-2340	285	20	energy	energy	NOUN
eurjchem-2340	285	21	e	e	NOUN
eurjchem-2340	285	22	’	'	PUNCT
eurjchem-2340	285	23	(	(	PUNCT
eurjchem-2340	285	24	figure	figure	NOUN
eurjchem-2340	285	25	7	7	NUM
eurjchem-2340	285	26	)	)	PUNCT
eurjchem-2340	285	27	.	.	PUNCT
eurjchem-2340	286	1	this	this	PRON
eurjchem-2340	286	2	also	also	ADV
eurjchem-2340	286	3	is	be	AUX
eurjchem-2340	286	4	an	an	DET
eurjchem-2340	286	5	opt	opt	NOUN
eurjchem-2340	286	6	=	=	PUNCT
eurjchem-2340	286	7	modredundant	modredundant	ADJ
eurjchem-2340	286	8	calculation	calculation	NOUN
eurjchem-2340	286	9	under	under	ADP
eurjchem-2340	286	10	freezing	freezing	ADJ
eurjchem-2340	286	11	coordinates	coordinate	NOUN
eurjchem-2340	286	12	(	(	PUNCT
eurjchem-2340	286	13	h2o···no2	h2o···no2	X
eurjchem-2340	286	14	+	+	X
eurjchem-2340	286	15	=	=	SYM
eurjchem-2340	286	16	2.661	2.661	NUM
eurjchem-2340	286	17	å	å	NOUN
eurjchem-2340	286	18	)	)	PUNCT
eurjchem-2340	286	19	.	.	PUNCT
eurjchem-2340	287	1	since	since	SCONJ
eurjchem-2340	287	2	hso4	hso4	PROPN
eurjchem-2340	287	3	is	be	AUX
eurjchem-2340	287	4	a	a	DET
eurjchem-2340	287	5	negative	negative	ADJ
eurjchem-2340	287	6	ion	ion	NOUN
eurjchem-2340	287	7	,	,	PUNCT
eurjchem-2340	287	8	the	the	DET
eurjchem-2340	287	9	homo	homo	NOUN
eurjchem-2340	287	10	,	,	PUNCT
eurjchem-2340	287	11	homo-1	homo-1	PROPN
eurjchem-2340	287	12	and	and	CCONJ
eurjchem-2340	287	13	homo-2	homo-2	NUM
eurjchem-2340	287	14	are	be	AUX
eurjchem-2340	287	15	all	all	ADV
eurjchem-2340	287	16	on	on	ADP
eurjchem-2340	287	17	it	it	PRON
eurjchem-2340	287	18	,	,	PUNCT
eurjchem-2340	287	19	so	so	CCONJ
eurjchem-2340	287	20	the	the	DET
eurjchem-2340	287	21	frontier	frontier	NOUN
eurjchem-2340	287	22	mos	mos	NOUN
eurjchem-2340	287	23	of	of	ADP
eurjchem-2340	287	24	the	the	DET
eurjchem-2340	287	25	optimized	optimize	VERB
eurjchem-2340	287	26	tri	tri	ADJ
eurjchem-2340	287	27	-	-	ADJ
eurjchem-2340	287	28	molecular	molecular	ADJ
eurjchem-2340	287	29	system	system	NOUN
eurjchem-2340	287	30	are	be	AUX
eurjchem-2340	287	31	the	the	DET
eurjchem-2340	287	32	homo-3	homo-3	PROPN
eurjchem-2340	287	33	on	on	ADP
eurjchem-2340	287	34	h2o	h2o	PROPN
eurjchem-2340	287	35	and	and	CCONJ
eurjchem-2340	287	36	lumo	lumo	NOUN
eurjchem-2340	287	37	on	on	ADP
eurjchem-2340	287	38	no2	no2	PROPN
eurjchem-2340	287	39	+	+	PROPN
eurjchem-2340	287	40	.	.	PUNCT
eurjchem-2340	288	1	the	the	DET
eurjchem-2340	288	2	orbital	orbital	ADJ
eurjchem-2340	288	3	symmetry	symmetry	NOUN
eurjchem-2340	288	4	of	of	ADP
eurjchem-2340	288	5	homo-3	homo-3	PROPN
eurjchem-2340	288	6	(	(	PUNCT
eurjchem-2340	288	7	+	+	NOUN
eurjchem-2340	288	8	*	*	NOUN
eurjchem-2340	288	9	)	)	PUNCT
eurjchem-2340	288	10	and	and	CCONJ
eurjchem-2340	288	11	lumo	lumo	NOUN
eurjchem-2340	288	12	(	(	PUNCT
eurjchem-2340	288	13	+	+	NOUN
eurjchem-2340	288	14	*	*	NOUN
eurjchem-2340	288	15	)	)	PUNCT
eurjchem-2340	288	16	matches	match	NOUN
eurjchem-2340	288	17	,	,	PUNCT
eurjchem-2340	288	18	and	and	CCONJ
eurjchem-2340	288	19	thus	thus	ADV
eurjchem-2340	288	20	the	the	DET
eurjchem-2340	288	21	electron	electron	NOUN
eurjchem-2340	288	22	transfer	transfer	NOUN
eurjchem-2340	288	23	homo-3	homo-3	PROPN
eurjchem-2340	288	24	→	→	SYM
eurjchem-2340	288	25	lumo	lumo	NOUN
eurjchem-2340	288	26	can	can	AUX
eurjchem-2340	288	27	proceed	proceed	VERB
eurjchem-2340	288	28	.	.	PUNCT
eurjchem-2340	289	1	similarly	similarly	ADV
eurjchem-2340	289	2	,	,	PUNCT
eurjchem-2340	289	3	5	5	NUM
eurjchem-2340	289	4	is	be	AUX
eurjchem-2340	289	5	an	an	DET
eurjchem-2340	289	6	initial	initial	ADJ
eurjchem-2340	289	7	tri	tri	ADJ
eurjchem-2340	289	8	-	-	ADJ
eurjchem-2340	289	9	molecular	molecular	ADJ
eurjchem-2340	289	10	structure	structure	NOUN
eurjchem-2340	289	11	setting	setting	NOUN
eurjchem-2340	289	12	of	of	ADP
eurjchem-2340	289	13	no2	no2	NOUN
eurjchem-2340	289	14	+	+	CCONJ
eurjchem-2340	289	15	+	+	NUM
eurjchem-2340	289	16	h2o	h2o	PROPN
eurjchem-2340	289	17	+	+	CCONJ
eurjchem-2340	289	18	no3-	no3-	NOUN
eurjchem-2340	289	19	,	,	PUNCT
eurjchem-2340	289	20	6	6	NUM
eurjchem-2340	289	21	is	be	AUX
eurjchem-2340	289	22	the	the	DET
eurjchem-2340	289	23	optimized	optimize	VERB
eurjchem-2340	289	24	structure	structure	NOUN
eurjchem-2340	289	25	of	of	ADP
eurjchem-2340	289	26	5	5	NUM
eurjchem-2340	289	27	,	,	PUNCT
eurjchem-2340	289	28	showing	show	VERB
eurjchem-2340	289	29	that	that	SCONJ
eurjchem-2340	289	30	the	the	DET
eurjchem-2340	289	31	optimization	optimization	NOUN
eurjchem-2340	289	32	spontaneously	spontaneously	ADV
eurjchem-2340	289	33	generates	generate	VERB
eurjchem-2340	289	34	two	two	NUM
eurjchem-2340	289	35	hno3	hno3	NOUN
eurjchem-2340	289	36	molecules	molecule	NOUN
eurjchem-2340	289	37	(	(	PUNCT
eurjchem-2340	289	38	figure	figure	NOUN
eurjchem-2340	289	39	7	7	NUM
eurjchem-2340	289	40	)	)	PUNCT
eurjchem-2340	289	41	.	.	PUNCT
eurjchem-2340	290	1	the	the	DET
eurjchem-2340	290	2	electron	electron	NOUN
eurjchem-2340	290	3	transfer	transfer	NOUN
eurjchem-2340	290	4	process	process	NOUN
eurjchem-2340	290	5	of	of	ADP
eurjchem-2340	290	6	the	the	DET
eurjchem-2340	290	7	tri	tri	ADJ
eurjchem-2340	290	8	-	-	ADJ
eurjchem-2340	290	9	molecular	molecular	ADJ
eurjchem-2340	290	10	acidification	acidification	NOUN
eurjchem-2340	290	11	of	of	ADP
eurjchem-2340	290	12	no2	no2	NOUN
eurjchem-2340	290	13	+	+	CCONJ
eurjchem-2340	290	14	+	+	CCONJ
eurjchem-2340	290	15	h2o	h2o	NOUN
eurjchem-2340	290	16	+	+	CCONJ
eurjchem-2340	290	17	no3	no3	PROPN
eurjchem-2340	290	18	is	be	AUX
eurjchem-2340	290	19	similar	similar	ADJ
eurjchem-2340	290	20	to	to	ADP
eurjchem-2340	290	21	no2	no2	NOUN
eurjchem-2340	290	22	+	+	CCONJ
eurjchem-2340	290	23	+	+	CCONJ
eurjchem-2340	290	24	h2o	h2o	PROPN
eurjchem-2340	290	25	+	+	CCONJ
eurjchem-2340	290	26	hso4	hso4	PROPN
eurjchem-2340	290	27	⎺	⎺	PROPN
eurjchem-2340	290	28	(	(	PUNCT
eurjchem-2340	290	29	figure	figure	NOUN
eurjchem-2340	290	30	7	7	NUM
eurjchem-2340	290	31	,	,	PUNCT
eurjchem-2340	290	32	3	3	NUM
eurjchem-2340	290	33	and	and	CCONJ
eurjchem-2340	290	34	4	4	NUM
eurjchem-2340	290	35	)	)	PUNCT
eurjchem-2340	290	36	in	in	ADP
eurjchem-2340	290	37	mixed	mixed	ADJ
eurjchem-2340	290	38	acid	acid	NOUN
eurjchem-2340	290	39	.	.	PUNCT
eurjchem-2340	291	1	however	however	ADV
eurjchem-2340	291	2	,	,	PUNCT
eurjchem-2340	291	3	in	in	ADP
eurjchem-2340	291	4	nitric	nitric	ADJ
eurjchem-2340	291	5	acid	acid	NOUN
eurjchem-2340	291	6	,	,	PUNCT
eurjchem-2340	291	7	there	there	PRON
eurjchem-2340	291	8	is	be	VERB
eurjchem-2340	291	9	30	30	NUM
eurjchem-2340	291	10	-	-	SYM
eurjchem-2340	291	11	35	35	NUM
eurjchem-2340	291	12	%	%	NOUN
eurjchem-2340	291	13	water	water	NOUN
eurjchem-2340	291	14	.	.	PUNCT
eurjchem-2340	292	1	no2	no2	NOUN
eurjchem-2340	292	2	+	+	CCONJ
eurjchem-2340	292	3	+	+	NUM
eurjchem-2340	292	4	nh2o	nh2o	NOUN
eurjchem-2340	292	5	(	(	PUNCT
eurjchem-2340	292	6	n	n	CCONJ
eurjchem-2340	292	7	≥	≥	NOUN
eurjchem-2340	292	8	2	2	NUM
eurjchem-2340	292	9	)	)	PUNCT
eurjchem-2340	292	10	is	be	AUX
eurjchem-2340	292	11	also	also	ADV
eurjchem-2340	292	12	easy	easy	ADJ
eurjchem-2340	292	13	to	to	PART
eurjchem-2340	292	14	come	come	VERB
eurjchem-2340	292	15	back	back	ADV
eurjchem-2340	292	16	hno3	hno3	PROPN
eurjchem-2340	292	17	.	.	PUNCT
eurjchem-2340	293	1	no2	no2	NOUN
eurjchem-2340	293	2	+	+	X
eurjchem-2340	293	3	+	+	NUM
eurjchem-2340	293	4	2h2o	2h2o	NOUN
eurjchem-2340	293	5	also	also	ADV
eurjchem-2340	293	6	is	be	AUX
eurjchem-2340	293	7	a	a	DET
eurjchem-2340	293	8	tri	tri	ADJ
eurjchem-2340	293	9	-	-	ADJ
eurjchem-2340	293	10	molecular	molecular	ADJ
eurjchem-2340	293	11	electrophilic	electrophilic	ADJ
eurjchem-2340	293	12	substitution	substitution	NOUN
eurjchem-2340	293	13	and	and	CCONJ
eurjchem-2340	293	14	follows	follow	VERB
eurjchem-2340	293	15	transition	transition	NOUN
eurjchem-2340	293	16	state	state	NOUN
eurjchem-2340	293	17	theory	theory	NOUN
eurjchem-2340	293	18	,	,	PUNCT
eurjchem-2340	293	19	it	it	PRON
eurjchem-2340	293	20	is	be	AUX
eurjchem-2340	293	21	not	not	PART
eurjchem-2340	293	22	a	a	DET
eurjchem-2340	293	23	spontaneous	spontaneous	ADJ
eurjchem-2340	293	24	reaction	reaction	NOUN
eurjchem-2340	293	25	.	.	PUNCT
eurjchem-2340	294	1	this	this	PRON
eurjchem-2340	294	2	is	be	AUX
eurjchem-2340	294	3	because	because	SCONJ
eurjchem-2340	294	4	hso4	hso4	PROPN
eurjchem-2340	294	5	⎺	⎺	PROPN
eurjchem-2340	294	6	,	,	PUNCT
eurjchem-2340	294	7	no3	no3	PROPN
eurjchem-2340	294	8	⎺	⎺	PROPN
eurjchem-2340	294	9	are	be	AUX
eurjchem-2340	294	10	strong	strong	ADJ
eurjchem-2340	294	11	lewis	lewis	PROPN
eurjchem-2340	294	12	alkali	alkali	PROPN
eurjchem-2340	294	13	,	,	PUNCT
eurjchem-2340	294	14	but	but	CCONJ
eurjchem-2340	294	15	h2o	h2o	PROPN
eurjchem-2340	294	16	is	be	AUX
eurjchem-2340	294	17	weak	weak	ADJ
eurjchem-2340	294	18	one	one	NUM
eurjchem-2340	294	19	.	.	NOUN
eurjchem-2340	294	20	1	1	NUM
eurjchem-2340	294	21	and	and	CCONJ
eurjchem-2340	294	22	2	2	NUM
eurjchem-2340	294	23	are	be	AUX
eurjchem-2340	294	24	the	the	DET
eurjchem-2340	294	25	optimized	optimize	VERB
eurjchem-2340	294	26	initial	initial	ADJ
eurjchem-2340	294	27	structure	structure	NOUN
eurjchem-2340	294	28	with	with	ADP
eurjchem-2340	294	29	homo	homo	NOUN
eurjchem-2340	294	30	and	and	CCONJ
eurjchem-2340	294	31	lumo	lumo	NOUN
eurjchem-2340	294	32	and	and	CCONJ
eurjchem-2340	294	33	energy	energy	NOUN
eurjchem-2340	294	34	e1	e1	PROPN
eurjchem-2340	294	35	(	(	PUNCT
eurjchem-2340	294	36	figure	figure	NOUN
eurjchem-2340	294	37	8)	8)	NUM
eurjchem-2340	294	38	.	.	PUNCT
eurjchem-2340	295	1	the	the	DET
eurjchem-2340	295	2	orbital	orbital	ADJ
eurjchem-2340	295	3	symmetry	symmetry	NOUN
eurjchem-2340	295	4	of	of	ADP
eurjchem-2340	295	5	the	the	DET
eurjchem-2340	295	6	homo	homo	NOUN
eurjchem-2340	295	7	(	(	PUNCT
eurjchem-2340	295	8	p	p	NOUN
eurjchem-2340	295	9	orbital	orbital	ADJ
eurjchem-2340	295	10	“	"	PUNCT
eurjchem-2340	295	11	+	+	PROPN
eurjchem-2340	295	12	*	*	NOUN
eurjchem-2340	295	13	”	"	PUNCT
eurjchem-2340	295	14	,	,	PUNCT
eurjchem-2340	295	15	“	"	PUNCT
eurjchem-2340	295	16	-	-	PUNCT
eurjchem-2340	295	17	*	*	NOUN
eurjchem-2340	295	18	”	"	PUNCT
eurjchem-2340	295	19	of	of	ADP
eurjchem-2340	295	20	h2o	h2o	PROPN
eurjchem-2340	295	21	1	1	NUM
eurjchem-2340	295	22	,	,	PUNCT
eurjchem-2340	295	23	figure	figure	NOUN
eurjchem-2340	295	24	8)	8)	NUM
eurjchem-2340	295	25	and	and	CCONJ
eurjchem-2340	295	26	the	the	DET
eurjchem-2340	295	27	lumo	lumo	NOUN
eurjchem-2340	295	28	(	(	PUNCT
eurjchem-2340	295	29	p	p	NOUN
eurjchem-2340	295	30	orbital	orbital	ADJ
eurjchem-2340	295	31	“	"	PUNCT
eurjchem-2340	295	32	+	+	PROPN
eurjchem-2340	295	33	*	*	NOUN
eurjchem-2340	295	34	”	"	PUNCT
eurjchem-2340	295	35	,	,	PUNCT
eurjchem-2340	295	36	“	"	PUNCT
eurjchem-2340	295	37	-	-	PUNCT
eurjchem-2340	295	38	*	*	NOUN
eurjchem-2340	295	39	”	"	PUNCT
eurjchem-2340	295	40	of	of	ADP
eurjchem-2340	295	41	the	the	DET
eurjchem-2340	295	42	n	n	ADV
eurjchem-2340	295	43	atom	atom	NOUN
eurjchem-2340	295	44	)	)	PUNCT
eurjchem-2340	295	45	in	in	ADP
eurjchem-2340	295	46	no2	no2	NOUN
eurjchem-2340	295	47	+	+	CCONJ
eurjchem-2340	295	48	is	be	AUX
eurjchem-2340	295	49	compatible	compatible	ADJ
eurjchem-2340	295	50	.	.	PUNCT
eurjchem-2340	296	1	therefore	therefore	ADV
eurjchem-2340	296	2	,	,	PUNCT
eurjchem-2340	296	3	the	the	DET
eurjchem-2340	296	4	homo	homo	NOUN
eurjchem-2340	296	5	electrons	electron	NOUN
eurjchem-2340	296	6	of	of	ADP
eurjchem-2340	296	7	h2o	h2o	NOUN
eurjchem-2340	296	8	1	1	NUM
eurjchem-2340	296	9	(	(	PUNCT
eurjchem-2340	296	10	figure	figure	NOUN
eurjchem-2340	296	11	8)	8)	NUM
eurjchem-2340	296	12	can	can	AUX
eurjchem-2340	296	13	be	be	AUX
eurjchem-2340	296	14	transferred	transfer	VERB
eurjchem-2340	296	15	to	to	ADP
eurjchem-2340	296	16	the	the	DET
eurjchem-2340	296	17	lumo	lumo	NOUN
eurjchem-2340	296	18	of	of	ADP
eurjchem-2340	296	19	no2	no2	NOUN
eurjchem-2340	296	20	+	+	PROPN
eurjchem-2340	296	21	.	.	PUNCT
eurjchem-2340	297	1	the	the	DET
eurjchem-2340	297	2	3	3	NUM
eurjchem-2340	297	3	is	be	AUX
eurjchem-2340	297	4	the	the	DET
eurjchem-2340	297	5	transition	transition	NOUN
eurjchem-2340	297	6	state	state	NOUN
eurjchem-2340	297	7	ts	ts	ADP
eurjchem-2340	297	8	structure	structure	NOUN
eurjchem-2340	297	9	with	with	ADP
eurjchem-2340	297	10	homo-1	homo-1	PROPN
eurjchem-2340	297	11	image	image	NOUN
eurjchem-2340	297	12	,	,	PUNCT
eurjchem-2340	297	13	here	here	ADV
eurjchem-2340	297	14	a	a	DET
eurjchem-2340	297	15	small	small	ADJ
eurjchem-2340	297	16	amount	amount	NOUN
eurjchem-2340	297	17	of	of	ADP
eurjchem-2340	297	18	homo	homo	NOUN
eurjchem-2340	297	19	electrons	electron	NOUN
eurjchem-2340	297	20	has	have	AUX
eurjchem-2340	297	21	transferred	transfer	VERB
eurjchem-2340	297	22	to	to	ADP
eurjchem-2340	297	23	the	the	DET
eurjchem-2340	297	24	two	two	NUM
eurjchem-2340	297	25	oxygen	oxygen	NOUN
eurjchem-2340	297	26	atoms	atom	NOUN
eurjchem-2340	297	27	of	of	ADP
eurjchem-2340	297	28	no2	no2	NOUN
eurjchem-2340	297	29	+	+	CCONJ
eurjchem-2340	297	30	(	(	PUNCT
eurjchem-2340	297	31	see	see	VERB
eurjchem-2340	297	32	inside	inside	ADP
eurjchem-2340	297	33	curly	curly	ADJ
eurjchem-2340	297	34	brackets	bracket	NOUN
eurjchem-2340	297	35	)	)	PUNCT
eurjchem-2340	297	36	(	(	PUNCT
eurjchem-2340	297	37	figure	figure	NOUN
eurjchem-2340	297	38	8)	8)	NUM
eurjchem-2340	297	39	.	.	PUNCT
eurjchem-2340	298	1	note	note	VERB
eurjchem-2340	298	2	that	that	SCONJ
eurjchem-2340	298	3	this	this	PRON
eurjchem-2340	298	4	is	be	AUX
eurjchem-2340	298	5	a	a	DET
eurjchem-2340	298	6	tri	tri	ADJ
eurjchem-2340	298	7	-	-	ADJ
eurjchem-2340	298	8	molecular	molecular	ADJ
eurjchem-2340	298	9	reaction	reaction	NOUN
eurjchem-2340	298	10	;	;	PUNCT
eurjchem-2340	298	11	the	the	DET
eurjchem-2340	298	12	pair	pair	NOUN
eurjchem-2340	298	13	of	of	ADP
eurjchem-2340	298	14	homo	homo	NOUN
eurjchem-2340	298	15	electrons	electron	NOUN
eurjchem-2340	298	16	of	of	ADP
eurjchem-2340	298	17	h2o	h2o	PROPN
eurjchem-2340	298	18	(	(	PUNCT
eurjchem-2340	298	19	figure	figure	NOUN
eurjchem-2340	298	20	8)	8)	NUM
eurjchem-2340	298	21	in	in	ADP
eurjchem-2340	298	22	1	1	NUM
eurjchem-2340	298	23	is	be	AUX
eurjchem-2340	298	24	not	not	PART
eurjchem-2340	298	25	always	always	ADV
eurjchem-2340	298	26	in	in	ADP
eurjchem-2340	298	27	the	the	DET
eurjchem-2340	298	28	homo	homo	NOUN
eurjchem-2340	298	29	orbital	orbital	NOUN
eurjchem-2340	298	30	of	of	ADP
eurjchem-2340	298	31	thr	thr	PROPN
eurjchem-2340	298	32	reaction	reaction	NOUN
eurjchem-2340	298	33	system	system	NOUN
eurjchem-2340	298	34	during	during	ADP
eurjchem-2340	298	35	the	the	DET
eurjchem-2340	298	36	electron	electron	NOUN
eurjchem-2340	298	37	transfer	transfer	NOUN
eurjchem-2340	298	38	process	process	NOUN
eurjchem-2340	298	39	.	.	PUNCT
eurjchem-2340	299	1	in	in	ADP
eurjchem-2340	299	2	the	the	DET
eurjchem-2340	299	3	ts	ts	NOUN
eurjchem-2340	299	4	,	,	PUNCT
eurjchem-2340	299	5	the	the	DET
eurjchem-2340	299	6	frontier	frontier	NOUN
eurjchem-2340	299	7	mo	mo	PROPN
eurjchem-2340	299	8	electron	electron	NOUN
eurjchem-2340	299	9	of	of	ADP
eurjchem-2340	299	10	h2o	h2o	PROPN
eurjchem-2340	299	11	1	1	NUM
eurjchem-2340	299	12	(	(	PUNCT
eurjchem-2340	299	13	figure	figure	NOUN
eurjchem-2340	299	14	8)	8)	NUM
eurjchem-2340	299	15	is	be	AUX
eurjchem-2340	299	16	now	now	ADV
eurjchem-2340	299	17	in	in	ADP
eurjchem-2340	299	18	the	the	DET
eurjchem-2340	299	19	homo-1	homo-1	PROPN
eurjchem-2340	299	20	(	(	PUNCT
eurjchem-2340	299	21	homo	homo	NOUN
eurjchem-2340	299	22	is	be	AUX
eurjchem-2340	299	23	not	not	PART
eurjchem-2340	299	24	given	give	VERB
eurjchem-2340	299	25	here	here	ADV
eurjchem-2340	299	26	)	)	PUNCT
eurjchem-2340	299	27	.	.	PUNCT
eurjchem-2340	300	1	from	from	ADP
eurjchem-2340	300	2	1	1	NUM
eurjchem-2340	300	3	and	and	CCONJ
eurjchem-2340	300	4	3	3	NUM
eurjchem-2340	300	5	,	,	PUNCT
eurjchem-2340	300	6	δe	δe	ADP
eurjchem-2340	300	7	*	*	PUNCT
eurjchem-2340	300	8	=	=	SYM
eurjchem-2340	300	9	0.009029	0.009029	NUM
eurjchem-2340	300	10	a.u	a.u	PROPN
eurjchem-2340	300	11	.	.	PUNCT
eurjchem-2340	301	1	=	=	NOUN
eurjchem-2340	301	2	5.7	5.7	NUM
eurjchem-2340	301	3	kcal	kcal	NOUN
eurjchem-2340	301	4	/	/	SYM
eurjchem-2340	301	5	mol	mol	PROPN
eurjchem-2340	301	6	(	(	PUNCT
eurjchem-2340	301	7	figure	figure	NOUN
eurjchem-2340	301	8	8)	8)	NUM
eurjchem-2340	301	9	.	.	PUNCT
eurjchem-2340	302	1	the	the	DET
eurjchem-2340	302	2	barrier	barrier	NOUN
eurjchem-2340	302	3	is	be	AUX
eurjchem-2340	302	4	low	low	ADJ
eurjchem-2340	302	5	,	,	PUNCT
eurjchem-2340	302	6	so	so	SCONJ
eurjchem-2340	302	7	the	the	DET
eurjchem-2340	302	8	electron	electron	NOUN
eurjchem-2340	302	9	transfer	transfer	NOUN
eurjchem-2340	302	10	is	be	AUX
eurjchem-2340	302	11	similar	similar	ADJ
eurjchem-2340	302	12	to	to	PART
eurjchem-2340	302	13	be	be	AUX
eurjchem-2340	302	14	a	a	DET
eurjchem-2340	302	15	spontaneous	spontaneous	ADJ
eurjchem-2340	302	16	process	process	NOUN
eurjchem-2340	302	17	.	.	PUNCT
eurjchem-2340	303	1	4	4	NUM
eurjchem-2340	303	2	is	be	AUX
eurjchem-2340	303	3	the	the	DET
eurjchem-2340	303	4	optimized	optimize	VERB
eurjchem-2340	303	5	product	product	NOUN
eurjchem-2340	303	6	structure	structure	NOUN
eurjchem-2340	303	7	with	with	ADP
eurjchem-2340	303	8	homo	homo	NOUN
eurjchem-2340	303	9	image	image	NOUN
eurjchem-2340	303	10	of	of	ADP
eurjchem-2340	303	11	the	the	DET
eurjchem-2340	303	12	tri	tri	ADJ
eurjchem-2340	303	13	-	-	ADJ
eurjchem-2340	303	14	molecular	molecular	ADJ
eurjchem-2340	303	15	acidification	acidification	NOUN
eurjchem-2340	303	16	(	(	PUNCT
eurjchem-2340	303	17	figure	figure	NOUN
eurjchem-2340	303	18	8)	8)	NUM
eurjchem-2340	303	19	.	.	PUNCT
eurjchem-2340	304	1	the	the	DET
eurjchem-2340	304	2	h2o	h2o	PROPN
eurjchem-2340	304	3	1	1	NUM
eurjchem-2340	304	4	in	in	ADP
eurjchem-2340	304	5	figure	figure	NOUN
eurjchem-2340	304	6	8	8	NUM
eurjchem-2340	304	7	has	have	AUX
eurjchem-2340	304	8	completed	complete	VERB
eurjchem-2340	304	9	the	the	DET
eurjchem-2340	304	10	electron	electron	NOUN
eurjchem-2340	304	11	transfer	transfer	NOUN
eurjchem-2340	304	12	and	and	CCONJ
eurjchem-2340	304	13	hno3	hno3	NOUN
eurjchem-2340	304	14	has	have	AUX
eurjchem-2340	304	15	been	be	AUX
eurjchem-2340	304	16	generated	generate	VERB
eurjchem-2340	304	17	.	.	PUNCT
eurjchem-2340	305	1	at	at	ADP
eurjchem-2340	305	2	the	the	DET
eurjchem-2340	305	3	same	same	ADJ
eurjchem-2340	305	4	time	time	NOUN
eurjchem-2340	305	5	,	,	PUNCT
eurjchem-2340	305	6	the	the	DET
eurjchem-2340	305	7	h2o	h2o	PROPN
eurjchem-2340	305	8	2	2	NUM
eurjchem-2340	305	9	(	(	PUNCT
eurjchem-2340	305	10	figure	figure	NOUN
eurjchem-2340	305	11	8)	8)	NUM
eurjchem-2340	305	12	molecule	molecule	NOUN
eurjchem-2340	305	13	accepts	accept	VERB
eurjchem-2340	305	14	the	the	DET
eurjchem-2340	305	15	proton	proton	NOUN
eurjchem-2340	305	16	of	of	ADP
eurjchem-2340	305	17	h2o	h2o	PROPN
eurjchem-2340	305	18	1	1	NUM
eurjchem-2340	305	19	,	,	PUNCT
eurjchem-2340	305	20	the	the	DET
eurjchem-2340	305	21	h3o+	h3o+	PROPN
eurjchem-2340	305	22	ion	ion	NOUN
eurjchem-2340	305	23	has	have	AUX
eurjchem-2340	305	24	been	be	AUX
eurjchem-2340	305	25	generated	generate	VERB
eurjchem-2340	305	26	,	,	PUNCT
eurjchem-2340	305	27	and	and	CCONJ
eurjchem-2340	305	28	thus	thus	ADV
eurjchem-2340	305	29	the	the	DET
eurjchem-2340	305	30	tri	tri	ADJ
eurjchem-2340	305	31	-	-	ADJ
eurjchem-2340	305	32	molecular	molecular	ADJ
eurjchem-2340	305	33	electrophilic	electrophilic	ADJ
eurjchem-2340	305	34	substitution	substitution	NOUN
eurjchem-2340	305	35	is	be	AUX
eurjchem-2340	305	36	completed	complete	VERB
eurjchem-2340	305	37	.	.	PUNCT
eurjchem-2340	306	1	h2o	h2o	PROPN
eurjchem-2340	306	2	2.482	2.482	NUM
eurjchem-2340	306	3	no2	no2	NOUN
eurjchem-2340	306	4	+	+	CCONJ
eurjchem-2340	306	5	1.760	1.760	NUM
eurjchem-2340	306	6	no3	no3	NOUN
eurjchem-2340	306	7	173.2	173.2	NUM
eurjchem-2340	306	8	2.435	2.435	NUM
eurjchem-2340	306	9	+	+	SYM
eurjchem-2340	306	10	46	46	NUM
eurjchem-2340	306	11	hongchang	hongchang	PROPN
eurjchem-2340	306	12	shi	shi	PROPN
eurjchem-2340	306	13	/	/	SYM
eurjchem-2340	306	14	european	european	PROPN
eurjchem-2340	306	15	journal	journal	PROPN
eurjchem-2340	306	16	of	of	ADP
eurjchem-2340	306	17	chemistry	chemistry	NOUN
eurjchem-2340	306	18	14	14	NUM
eurjchem-2340	306	19	(	(	PUNCT
eurjchem-2340	306	20	1	1	NUM
eurjchem-2340	306	21	)	)	PUNCT
eurjchem-2340	306	22	(	(	PUNCT
eurjchem-2340	306	23	2023	2023	NUM
eurjchem-2340	306	24	)	)	PUNCT
eurjchem-2340	306	25	39	39	NUM
eurjchem-2340	306	26	-	-	SYM
eurjchem-2340	306	27	52	52	NUM
eurjchem-2340	306	28	2023	2023	NUM
eurjchem-2340	306	29	–	–	PUNCT
eurjchem-2340	306	30	european	european	ADJ
eurjchem-2340	306	31	journal	journal	NOUN
eurjchem-2340	306	32	of	of	ADP
eurjchem-2340	306	33	chemistry	chemistry	NOUN
eurjchem-2340	306	34	–	–	PUNCT
eurjchem-2340	306	35	cc	cc	NOUN
eurjchem-2340	306	36	by	by	ADP
eurjchem-2340	306	37	nc	nc	PROPN
eurjchem-2340	306	38	–	–	PUNCT
eurjchem-2340	306	39	doi	doi	NOUN
eurjchem-2340	306	40	:	:	PUNCT
eurjchem-2340	306	41	10.5155	10.5155	NUM
eurjchem-2340	306	42	/	/	SYM
eurjchem-2340	306	43	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	306	44	-	-	PUNCT
eurjchem-2340	306	45	52.2340	52.2340	NUM
eurjchem-2340	306	46	no2	no2	NOUN
eurjchem-2340	306	47	+	+	CCONJ
eurjchem-2340	306	48	+	+	NUM
eurjchem-2340	306	49	h2o	h2o	NOUN
eurjchem-2340	306	50	+	+	CCONJ
eurjchem-2340	306	51	hso4−	hso4−	NOUN
eurjchem-2340	306	52	an	an	DET
eurjchem-2340	306	53	initial	initial	ADJ
eurjchem-2340	306	54	structure	structure	NOUN
eurjchem-2340	306	55	setting	set	VERB
eurjchem-2340	306	56	hno3	hno3	PROPN
eurjchem-2340	307	1	+	+	CCONJ
eurjchem-2340	307	2	h2so4	h2so4	NOUN
eurjchem-2340	307	3	optimized	optimize	VERB
eurjchem-2340	307	4	structure	structure	NOUN
eurjchem-2340	307	5	of	of	ADP
eurjchem-2340	307	6	3	3	NUM
eurjchem-2340	307	7	1	1	NUM
eurjchem-2340	307	8	2	2	NUM
eurjchem-2340	307	9	homo-3	homo-3	PROPN
eurjchem-2340	307	10	no2	no2	NOUN
eurjchem-2340	307	11	+	+	CCONJ
eurjchem-2340	307	12	+	+	NUM
eurjchem-2340	307	13	h2o	h2o	NOUN
eurjchem-2340	307	14	+	+	CCONJ
eurjchem-2340	307	15	hso4−	hso4−	NUM
eurjchem-2340	307	16	optimized	optimize	VERB
eurjchem-2340	307	17	structure	structure	NOUN
eurjchem-2340	307	18	of	of	ADP
eurjchem-2340	307	19	1	1	NUM
eurjchem-2340	307	20	ehomo	ehomo	NOUN
eurjchem-2340	307	21	=	=	SYM
eurjchem-2340	307	22	-0.446721	-0.446721	NOUN
eurjchem-2340	308	1	a.u	a.u	PROPN
eurjchem-2340	308	2	.	.	PUNCT
eurjchem-2340	308	3	e′	e′	PUNCT
eurjchem-2340	309	1	=	=	SYM
eurjchem-2340	309	2	-980.749470	-980.749470	PROPN
eurjchem-2340	309	3	a.u	a.u	PROPN
eurjchem-2340	309	4	.	.	PROPN
eurjchem-2340	309	5	lumo	lumo	NOUN
eurjchem-2340	309	6	no2	no2	PROPN
eurjchem-2340	309	7	+	+	CCONJ
eurjchem-2340	309	8	+	+	NUM
eurjchem-2340	309	9	h2o	h2o	NOUN
eurjchem-2340	309	10	+	+	CCONJ
eurjchem-2340	309	11	hso4−	hso4−	NUM
eurjchem-2340	309	12	optimized	optimize	VERB
eurjchem-2340	309	13	structure	structure	NOUN
eurjchem-2340	309	14	of	of	ADP
eurjchem-2340	309	15	1	1	NUM
eurjchem-2340	309	16	elumo	elumo	ADJ
eurjchem-2340	309	17	=	=	SYM
eurjchem-2340	309	18	-0.069409	-0.069409	NOUN
eurjchem-2340	309	19	a.u	a.u	PROPN
eurjchem-2340	309	20	.	.	PUNCT
eurjchem-2340	309	21	e′	e′	PUNCT
eurjchem-2340	310	1	=	=	SYM
eurjchem-2340	310	2	-980.749470	-980.749470	PROPN
eurjchem-2340	310	3	a.u	a.u	PROPN
eurjchem-2340	310	4	.	.	NOUN
eurjchem-2340	310	5	3	3	NUM
eurjchem-2340	310	6	4	4	NUM
eurjchem-2340	310	7	no2	no2	NOUN
eurjchem-2340	310	8	+	+	CCONJ
eurjchem-2340	310	9	+	+	NUM
eurjchem-2340	310	10	h2o	h2o	NOUN
eurjchem-2340	310	11	+	+	CCONJ
eurjchem-2340	310	12	no3−	no3−	ADP
eurjchem-2340	310	13	an	an	DET
eurjchem-2340	310	14	initial	initial	ADJ
eurjchem-2340	310	15	structure	structure	NOUN
eurjchem-2340	310	16	setting	set	VERB
eurjchem-2340	310	17	hno3	hno3	PROPN
eurjchem-2340	310	18	+	+	CCONJ
eurjchem-2340	310	19	hno3	hno3	ADJ
eurjchem-2340	310	20	optimized	optimize	VERB
eurjchem-2340	310	21	product	product	NOUN
eurjchem-2340	310	22	structure	structure	NOUN
eurjchem-2340	310	23	of	of	ADP
eurjchem-2340	310	24	5	5	NUM
eurjchem-2340	310	25	ep	ep	NOUN
eurjchem-2340	310	26	=	=	PUNCT
eurjchem-2340	310	27	-561.562751	-561.562751	PROPN
eurjchem-2340	310	28	a.u	a.u	PROPN
eurjchem-2340	310	29	.	.	PROPN
eurjchem-2340	310	30	5	5	NUM
eurjchem-2340	310	31	6	6	NUM
eurjchem-2340	310	32	figure	figure	NOUN
eurjchem-2340	310	33	7	7	NUM
eurjchem-2340	310	34	.	.	PUNCT
eurjchem-2340	310	35	products	product	NOUN
eurjchem-2340	310	36	1	1	NUM
eurjchem-2340	310	37	and	and	CCONJ
eurjchem-2340	310	38	5	5	NUM
eurjchem-2340	310	39	are	be	AUX
eurjchem-2340	310	40	an	an	DET
eurjchem-2340	310	41	initial	initial	ADJ
eurjchem-2340	310	42	tri	tri	ADJ
eurjchem-2340	310	43	-	-	ADJ
eurjchem-2340	310	44	molecular	molecular	ADJ
eurjchem-2340	310	45	structure	structure	NOUN
eurjchem-2340	310	46	setting	setting	NOUN
eurjchem-2340	310	47	of	of	ADP
eurjchem-2340	310	48	no2	no2	NOUN
eurjchem-2340	310	49	+	+	CCONJ
eurjchem-2340	310	50	+	+	NUM
eurjchem-2340	310	51	h2o	h2o	NOUN
eurjchem-2340	310	52	+	+	CCONJ
eurjchem-2340	310	53	hso4and	hso4and	VERB
eurjchem-2340	310	54	no2++	no2++	PROPN
eurjchem-2340	310	55	h2o	h2o	PROPN
eurjchem-2340	310	56	+	+	PROPN
eurjchem-2340	310	57	no3-	no3-	NOUN
eurjchem-2340	310	58	.	.	PUNCT
eurjchem-2340	310	59	products	product	NOUN
eurjchem-2340	310	60	2	2	NUM
eurjchem-2340	310	61	and	and	CCONJ
eurjchem-2340	310	62	6	6	NUM
eurjchem-2340	310	63	are	be	AUX
eurjchem-2340	310	64	the	the	DET
eurjchem-2340	310	65	optimized	optimize	VERB
eurjchem-2340	310	66	product	product	NOUN
eurjchem-2340	310	67	structures	structure	NOUN
eurjchem-2340	310	68	of	of	ADP
eurjchem-2340	310	69	1	1	NUM
eurjchem-2340	310	70	and	and	CCONJ
eurjchem-2340	310	71	5	5	NUM
eurjchem-2340	310	72	.	.	PUNCT
eurjchem-2340	310	73	products	product	NOUN
eurjchem-2340	310	74	3	3	NUM
eurjchem-2340	310	75	and	and	CCONJ
eurjchem-2340	310	76	4	4	NUM
eurjchem-2340	310	77	are	be	AUX
eurjchem-2340	310	78	the	the	DET
eurjchem-2340	310	79	optimized	optimize	VERB
eurjchem-2340	310	80	initial	initial	ADJ
eurjchem-2340	310	81	structure	structure	NOUN
eurjchem-2340	310	82	setting	setting	NOUN
eurjchem-2340	310	83	of	of	ADP
eurjchem-2340	310	84	1	1	NUM
eurjchem-2340	310	85	with	with	ADP
eurjchem-2340	310	86	homo-3	homo-3	PROPN
eurjchem-2340	310	87	and	and	CCONJ
eurjchem-2340	310	88	lumo	lumo	NOUN
eurjchem-2340	310	89	images	image	NOUN
eurjchem-2340	310	90	and	and	CCONJ
eurjchem-2340	310	91	energy	energy	NOUN
eurjchem-2340	310	92	e	e	NOUN
eurjchem-2340	310	93	’	'	PUNCT
eurjchem-2340	310	94	under	under	ADP
eurjchem-2340	310	95	freezing	freeze	VERB
eurjchem-2340	310	96	coordinates	coordinate	NOUN
eurjchem-2340	310	97	h2o···no2	h2o···no2	PROPN
eurjchem-2340	310	98	+	+	NOUN
eurjchem-2340	310	99	=	=	NOUN
eurjchem-2340	310	100	2.661	2.661	NUM
eurjchem-2340	310	101	aå	aå	ADV
eurjchem-2340	310	102	.	.	PUNCT
eurjchem-2340	311	1	the	the	DET
eurjchem-2340	311	2	solvent	solvent	NOUN
eurjchem-2340	311	3	is	be	AUX
eurjchem-2340	311	4	hconh2	hconh2	NOUN
eurjchem-2340	311	5	.	.	PUNCT
eurjchem-2340	312	1	chem3d	chem3d	NOUN
eurjchem-2340	312	2	orbital	orbital	ADJ
eurjchem-2340	312	3	iso	iso	NOUN
eurjchem-2340	312	4	-	-	PUNCT
eurjchem-2340	312	5	contour	contour	NOUN
eurjchem-2340	312	6	=	=	NOUN
eurjchem-2340	312	7	0.05	0.05	NUM
eurjchem-2340	312	8	.	.	PUNCT
eurjchem-2340	313	1	the	the	DET
eurjchem-2340	313	2	dft	dft	PROPN
eurjchem-2340	313	3	calculation	calculation	NOUN
eurjchem-2340	313	4	shows	show	VERB
eurjchem-2340	313	5	that	that	SCONJ
eurjchem-2340	313	6	if	if	SCONJ
eurjchem-2340	313	7	the	the	DET
eurjchem-2340	313	8	acidification	acidification	NOUN
eurjchem-2340	313	9	of	of	ADP
eurjchem-2340	313	10	no2	no2	NOUN
eurjchem-2340	313	11	+	+	CCONJ
eurjchem-2340	313	12	is	be	AUX
eurjchem-2340	313	13	carried	carry	VERB
eurjchem-2340	313	14	out	out	ADP
eurjchem-2340	313	15	under	under	ADP
eurjchem-2340	313	16	the	the	DET
eurjchem-2340	313	17	action	action	NOUN
eurjchem-2340	313	18	of	of	ADP
eurjchem-2340	313	19	2	2	NUM
eurjchem-2340	313	20	-	-	PUNCT
eurjchem-2340	313	21	5h2o	5h2o	NUM
eurjchem-2340	313	22	molecules	molecule	NOUN
eurjchem-2340	313	23	,	,	PUNCT
eurjchem-2340	313	24	it	it	PRON
eurjchem-2340	313	25	needs	need	VERB
eurjchem-2340	313	26	to	to	PART
eurjchem-2340	313	27	overcome	overcome	VERB
eurjchem-2340	313	28	a	a	DET
eurjchem-2340	313	29	barrier	barrier	NOUN
eurjchem-2340	313	30	of	of	ADP
eurjchem-2340	313	31	1	1	NUM
eurjchem-2340	313	32	-	-	SYM
eurjchem-2340	313	33	6	6	NUM
eurjchem-2340	313	34	kcal	kcal	NOUN
eurjchem-2340	313	35	/	/	SYM
eurjchem-2340	313	36	mol	mol	PROPN
eurjchem-2340	313	37	.	.	PUNCT
eurjchem-2340	314	1	the	the	DET
eurjchem-2340	314	2	barriers	barrier	NOUN
eurjchem-2340	314	3	are	be	AUX
eurjchem-2340	314	4	very	very	ADV
eurjchem-2340	314	5	low	low	ADJ
eurjchem-2340	314	6	,	,	PUNCT
eurjchem-2340	314	7	and	and	CCONJ
eurjchem-2340	314	8	thus	thus	ADV
eurjchem-2340	314	9	they	they	PRON
eurjchem-2340	314	10	are	be	AUX
eurjchem-2340	314	11	an	an	DET
eurjchem-2340	314	12	approximately	approximately	ADV
eurjchem-2340	314	13	spontaneous	spontaneous	ADJ
eurjchem-2340	314	14	reaction	reaction	NOUN
eurjchem-2340	314	15	.	.	PUNCT
eurjchem-2340	315	1	the	the	DET
eurjchem-2340	315	2	study	study	NOUN
eurjchem-2340	315	3	found	find	VERB
eurjchem-2340	315	4	that	that	SCONJ
eurjchem-2340	315	5	if	if	SCONJ
eurjchem-2340	315	6	no2	no2	PROPN
eurjchem-2340	315	7	+	+	CCONJ
eurjchem-2340	315	8	is	be	AUX
eurjchem-2340	315	9	to	to	PART
eurjchem-2340	315	10	spontaneously	spontaneously	ADV
eurjchem-2340	315	11	complete	complete	VERB
eurjchem-2340	315	12	the	the	DET
eurjchem-2340	315	13	acidification	acidification	NOUN
eurjchem-2340	315	14	by	by	ADP
eurjchem-2340	315	15	water	water	NOUN
eurjchem-2340	315	16	,	,	PUNCT
eurjchem-2340	315	17	at	at	ADP
eurjchem-2340	315	18	least	least	ADJ
eurjchem-2340	315	19	six	six	NUM
eurjchem-2340	315	20	h2o	h2o	NOUN
eurjchem-2340	315	21	molecules	molecule	NOUN
eurjchem-2340	315	22	must	must	AUX
eurjchem-2340	315	23	participate	participate	VERB
eurjchem-2340	315	24	in	in	ADP
eurjchem-2340	315	25	the	the	DET
eurjchem-2340	315	26	reaction	reaction	NOUN
eurjchem-2340	315	27	.	.	PUNCT
eurjchem-2340	316	1	the	the	DET
eurjchem-2340	316	2	1	1	NUM
eurjchem-2340	316	3	is	be	AUX
eurjchem-2340	316	4	an	an	DET
eurjchem-2340	316	5	initial	initial	ADJ
eurjchem-2340	316	6	structure	structure	NOUN
eurjchem-2340	316	7	setting	setting	NOUN
eurjchem-2340	316	8	of	of	ADP
eurjchem-2340	316	9	no2	no2	NOUN
eurjchem-2340	316	10	+	+	X
eurjchem-2340	316	11	+	+	NUM
eurjchem-2340	316	12	6h2o	6h2o	NOUN
eurjchem-2340	316	13	,	,	PUNCT
eurjchem-2340	316	14	a	a	DET
eurjchem-2340	316	15	seven	seven	NUM
eurjchem-2340	316	16	molecular	molecular	ADJ
eurjchem-2340	316	17	reaction	reaction	NOUN
eurjchem-2340	316	18	system	system	NOUN
eurjchem-2340	316	19	(	(	PUNCT
eurjchem-2340	316	20	figure	figure	NOUN
eurjchem-2340	316	21	9	9	NUM
eurjchem-2340	316	22	)	)	PUNCT
eurjchem-2340	316	23	.	.	PUNCT
eurjchem-2340	317	1	the	the	DET
eurjchem-2340	317	2	product	product	NOUN
eurjchem-2340	317	3	2	2	NUM
eurjchem-2340	317	4	is	be	AUX
eurjchem-2340	317	5	the	the	DET
eurjchem-2340	317	6	optimized	optimize	VERB
eurjchem-2340	317	7	product	product	NOUN
eurjchem-2340	317	8	structure	structure	NOUN
eurjchem-2340	317	9	of	of	ADP
eurjchem-2340	317	10	1	1	NUM
eurjchem-2340	317	11	(	(	PUNCT
eurjchem-2340	317	12	figure	figure	NOUN
eurjchem-2340	317	13	9	9	NUM
eurjchem-2340	317	14	)	)	PUNCT
eurjchem-2340	317	15	.	.	PUNCT
eurjchem-2340	318	1	the	the	DET
eurjchem-2340	318	2	acidification	acidification	NOUN
eurjchem-2340	318	3	of	of	ADP
eurjchem-2340	318	4	no2	no2	NOUN
eurjchem-2340	318	5	+	+	CCONJ
eurjchem-2340	318	6	in	in	ADP
eurjchem-2340	318	7	figure	figure	NOUN
eurjchem-2340	318	8	9	9	NUM
eurjchem-2340	318	9	is	be	AUX
eurjchem-2340	318	10	a	a	DET
eurjchem-2340	318	11	spontaneous	spontaneous	ADJ
eurjchem-2340	318	12	sevenmolecular	sevenmolecular	ADJ
eurjchem-2340	318	13	electrophilic	electrophilic	ADJ
eurjchem-2340	318	14	substitution	substitution	NOUN
eurjchem-2340	318	15	[	[	X
eurjchem-2340	318	16	38	38	NUM
eurjchem-2340	318	17	]	]	PUNCT
eurjchem-2340	318	18	.	.	PUNCT
eurjchem-2340	319	1	the	the	DET
eurjchem-2340	319	2	products	product	NOUN
eurjchem-2340	319	3	are	be	AUX
eurjchem-2340	319	4	hno3	hno3	ADJ
eurjchem-2340	319	5	and	and	CCONJ
eurjchem-2340	319	6	h3o+	h3o+	PROPN
eurjchem-2340	319	7	.	.	PUNCT
eurjchem-2340	320	1	the	the	DET
eurjchem-2340	320	2	four	four	NUM
eurjchem-2340	320	3	h2o	h2o	NOUN
eurjchem-2340	320	4	molecules	molecule	NOUN
eurjchem-2340	320	5	,	,	PUNCT
eurjchem-2340	320	6	h2o	h2o	NOUN
eurjchem-2340	320	7	and	and	CCONJ
eurjchem-2340	320	8	h2o	h2o	PROPN
eurjchem-2340	320	9	4	4	NUM
eurjchem-2340	320	10	-	-	SYM
eurjchem-2340	320	11	6	6	NUM
eurjchem-2340	320	12	played	play	VERB
eurjchem-2340	320	13	a	a	DET
eurjchem-2340	320	14	catalytic	catalytic	ADJ
eurjchem-2340	320	15	role	role	NOUN
eurjchem-2340	320	16	in	in	ADP
eurjchem-2340	320	17	the	the	DET
eurjchem-2340	320	18	reaction	reaction	NOUN
eurjchem-2340	320	19	.	.	PUNCT
eurjchem-2340	321	1	of	of	ADP
eurjchem-2340	321	2	course	course	NOUN
eurjchem-2340	321	3	,	,	PUNCT
eurjchem-2340	321	4	such	such	DET
eurjchem-2340	321	5	a	a	DET
eurjchem-2340	321	6	spontaneous	spontaneous	ADJ
eurjchem-2340	321	7	seven	seven	NUM
eurjchem-2340	321	8	-	-	PUNCT
eurjchem-2340	321	9	molecular	molecular	ADJ
eurjchem-2340	321	10	acidification	acidification	NOUN
eurjchem-2340	321	11	is	be	AUX
eurjchem-2340	321	12	completely	completely	ADV
eurjchem-2340	321	13	impossible	impossible	ADJ
eurjchem-2340	321	14	in	in	ADP
eurjchem-2340	321	15	mixed	mixed	ADJ
eurjchem-2340	321	16	acids	acid	NOUN
eurjchem-2340	321	17	.	.	PUNCT
eurjchem-2340	322	1	it	it	PRON
eurjchem-2340	322	2	is	be	AUX
eurjchem-2340	322	3	estimated	estimate	VERB
eurjchem-2340	322	4	that	that	SCONJ
eurjchem-2340	322	5	even	even	ADV
eurjchem-2340	322	6	in	in	ADP
eurjchem-2340	322	7	nitric	nitric	ADJ
eurjchem-2340	322	8	acid	acid	NOUN
eurjchem-2340	322	9	,	,	PUNCT
eurjchem-2340	322	10	the	the	DET
eurjchem-2340	322	11	chance	chance	NOUN
eurjchem-2340	322	12	of	of	ADP
eurjchem-2340	322	13	occurrence	occurrence	NOUN
eurjchem-2340	322	14	also	also	ADV
eurjchem-2340	322	15	is	be	AUX
eurjchem-2340	322	16	extremely	extremely	ADV
eurjchem-2340	322	17	small	small	ADJ
eurjchem-2340	322	18	.	.	PUNCT
eurjchem-2340	323	1	in	in	ADP
eurjchem-2340	323	2	mixed	mixed	ADJ
eurjchem-2340	323	3	acid	acid	NOUN
eurjchem-2340	323	4	,	,	PUNCT
eurjchem-2340	323	5	although	although	SCONJ
eurjchem-2340	323	6	[	[	X
eurjchem-2340	323	7	h2o	h2o	X
eurjchem-2340	323	8	]	]	PUNCT
eurjchem-2340	323	9	is	be	AUX
eurjchem-2340	323	10	greatly	greatly	ADV
eurjchem-2340	323	11	reduced	reduce	VERB
eurjchem-2340	323	12	,	,	PUNCT
eurjchem-2340	323	13	there	there	PRON
eurjchem-2340	323	14	is	be	VERB
eurjchem-2340	323	15	a	a	DET
eurjchem-2340	323	16	content	content	NOUN
eurjchem-2340	323	17	of	of	ADP
eurjchem-2340	323	18	~10	~10	NOUN
eurjchem-2340	323	19	%	%	NOUN
eurjchem-2340	323	20	.	.	PUNCT
eurjchem-2340	324	1	the	the	DET
eurjchem-2340	324	2	tri	tri	ADJ
eurjchem-2340	324	3	-	-	ADJ
eurjchem-2340	324	4	molecular	molecular	ADJ
eurjchem-2340	324	5	acidification	acidification	NOUN
eurjchem-2340	324	6	(	(	PUNCT
eurjchem-2340	324	7	figure	figure	NOUN
eurjchem-2340	324	8	7	7	NUM
eurjchem-2340	324	9	,	,	PUNCT
eurjchem-2340	324	10	1→2	1→2	NOUN
eurjchem-2340	324	11	)	)	PUNCT
eurjchem-2340	324	12	is	be	AUX
eurjchem-2340	324	13	spontaneous	spontaneous	ADJ
eurjchem-2340	324	14	and	and	CCONJ
eurjchem-2340	324	15	fast	fast	ADJ
eurjchem-2340	324	16	,	,	PUNCT
eurjchem-2340	324	17	and	and	CCONJ
eurjchem-2340	324	18	thus	thus	ADV
eurjchem-2340	324	19	the	the	DET
eurjchem-2340	324	20	benzene	benzene	NOUN
eurjchem-2340	324	21	nitration	nitration	NOUN
eurjchem-2340	324	22	often	often	ADV
eurjchem-2340	324	23	maintains	maintain	VERB
eurjchem-2340	324	24	at	at	ADP
eurjchem-2340	324	25	50	50	NUM
eurjchem-2340	324	26	-	-	SYM
eurjchem-2340	324	27	60	60	NUM
eurjchem-2340	324	28	°	°	ADP
eurjchem-2340	324	29	c	c	NOUN
eurjchem-2340	324	30	and	and	CCONJ
eurjchem-2340	324	31	under	under	ADP
eurjchem-2340	324	32	effective	effective	ADJ
eurjchem-2340	324	33	stirring	stirring	NOUN
eurjchem-2340	324	34	.	.	PUNCT
eurjchem-2340	325	1	this	this	PRON
eurjchem-2340	325	2	can	can	AUX
eurjchem-2340	325	3	increase	increase	VERB
eurjchem-2340	325	4	[	[	X
eurjchem-2340	325	5	no2	no2	NOUN
eurjchem-2340	325	6	+	+	NOUN
eurjchem-2340	325	7	]	]	X
eurjchem-2340	325	8	,	,	PUNCT
eurjchem-2340	325	9	and	and	CCONJ
eurjchem-2340	325	10	enables	enable	VERB
eurjchem-2340	325	11	that	that	SCONJ
eurjchem-2340	325	12	once	once	SCONJ
eurjchem-2340	325	13	no2	no2	PROPN
eurjchem-2340	325	14	+	+	CCONJ
eurjchem-2340	325	15	is	be	AUX
eurjchem-2340	325	16	formed	form	VERB
eurjchem-2340	325	17	,	,	PUNCT
eurjchem-2340	325	18	benzene	benzene	NOUN
eurjchem-2340	325	19	molecules	molecule	NOUN
eurjchem-2340	325	20	can	can	AUX
eurjchem-2340	325	21	be	be	AUX
eurjchem-2340	325	22	nitrated	nitrate	VERB
eurjchem-2340	325	23	immediately	immediately	ADV
eurjchem-2340	325	24	.	.	PUNCT
eurjchem-2340	326	1	nitric	nitric	ADJ
eurjchem-2340	326	2	acid	acid	NOUN
eurjchem-2340	326	3	contains	contain	VERB
eurjchem-2340	326	4	30	30	NUM
eurjchem-2340	326	5	-	-	SYM
eurjchem-2340	326	6	35	35	NUM
eurjchem-2340	326	7	%	%	NOUN
eurjchem-2340	326	8	water	water	NOUN
eurjchem-2340	326	9	,	,	PUNCT
eurjchem-2340	326	10	which	which	PRON
eurjchem-2340	326	11	is	be	AUX
eurjchem-2340	326	12	very	very	ADV
eurjchem-2340	326	13	high	high	ADJ
eurjchem-2340	326	14	.	.	PUNCT
eurjchem-2340	327	1	the	the	DET
eurjchem-2340	327	2	molecular	molecular	ADJ
eurjchem-2340	327	3	weight	weight	NOUN
eurjchem-2340	327	4	of	of	ADP
eurjchem-2340	327	5	hno3	hno3	PROPN
eurjchem-2340	327	6	is	be	AUX
eurjchem-2340	327	7	3.5	3.5	NUM
eurjchem-2340	327	8	times	time	NOUN
eurjchem-2340	327	9	that	that	DET
eurjchem-2340	327	10	of	of	ADP
eurjchem-2340	327	11	h2o	h2o	PROPN
eurjchem-2340	327	12	,	,	PUNCT
eurjchem-2340	327	13	that	that	ADV
eurjchem-2340	327	14	is	is	ADV
eurjchem-2340	327	15	,	,	PUNCT
eurjchem-2340	327	16	the	the	DET
eurjchem-2340	327	17	mole	mole	NOUN
eurjchem-2340	327	18	amount	amount	NOUN
eurjchem-2340	327	19	of	of	ADP
eurjchem-2340	327	20	h2o	h2o	NOUN
eurjchem-2340	327	21	in	in	ADP
eurjchem-2340	327	22	nitric	nitric	ADJ
eurjchem-2340	327	23	acid	acid	NOUN
eurjchem-2340	327	24	is	be	AUX
eurjchem-2340	327	25	about	about	ADV
eurjchem-2340	327	26	1.5	1.5	NUM
eurjchem-2340	327	27	times	time	NOUN
eurjchem-2340	327	28	that	that	DET
eurjchem-2340	327	29	of	of	ADP
eurjchem-2340	327	30	hno3	hno3	PROPN
eurjchem-2340	327	31	.	.	PUNCT
eurjchem-2340	328	1	therefore	therefore	ADV
eurjchem-2340	328	2	,	,	PUNCT
eurjchem-2340	328	3	in	in	ADP
eurjchem-2340	328	4	nitric	nitric	ADJ
eurjchem-2340	328	5	acid	acid	NOUN
eurjchem-2340	328	6	,	,	PUNCT
eurjchem-2340	328	7	there	there	PRON
eurjchem-2340	328	8	is	be	VERB
eurjchem-2340	328	9	not	not	PART
eurjchem-2340	328	10	only	only	ADV
eurjchem-2340	328	11	an	an	DET
eurjchem-2340	328	12	acidification	acidification	NOUN
eurjchem-2340	328	13	path	path	NOUN
eurjchem-2340	328	14	of	of	ADP
eurjchem-2340	328	15	no2	no2	NOUN
eurjchem-2340	328	16	+	+	CCONJ
eurjchem-2340	328	17	+	+	NUM
eurjchem-2340	328	18	h2o	h2o	PROPN
eurjchem-2340	328	19	+	+	CCONJ
eurjchem-2340	328	20	no3	no3	PROPN
eurjchem-2340	328	21	⎺	⎺	PROPN
eurjchem-2340	328	22	,	,	PUNCT
eurjchem-2340	328	23	but	but	CCONJ
eurjchem-2340	328	24	also	also	ADV
eurjchem-2340	328	25	no2	no2	PROPN
eurjchem-2340	328	26	+	+	CCONJ
eurjchem-2340	328	27	can	can	AUX
eurjchem-2340	328	28	be	be	AUX
eurjchem-2340	328	29	quickly	quickly	ADV
eurjchem-2340	328	30	acidified	acidify	VERB
eurjchem-2340	328	31	by	by	ADP
eurjchem-2340	328	32	water	water	NOUN
eurjchem-2340	328	33	,	,	PUNCT
eurjchem-2340	328	34	and	and	CCONJ
eurjchem-2340	328	35	therefore	therefore	ADV
eurjchem-2340	328	36	[	[	X
eurjchem-2340	328	37	no2	no2	NOUN
eurjchem-2340	328	38	+	+	X
eurjchem-2340	328	39	]	]	X
eurjchem-2340	328	40	in	in	ADP
eurjchem-2340	328	41	nitric	nitric	ADJ
eurjchem-2340	328	42	acid	acid	NOUN
eurjchem-2340	328	43	is	be	AUX
eurjchem-2340	328	44	extremely	extremely	ADV
eurjchem-2340	328	45	low	low	ADJ
eurjchem-2340	328	46	.	.	PUNCT
eurjchem-2340	329	1	it	it	PRON
eurjchem-2340	329	2	is	be	AUX
eurjchem-2340	329	3	inevitable	inevitable	ADJ
eurjchem-2340	329	4	that	that	SCONJ
eurjchem-2340	329	5	the	the	DET
eurjchem-2340	329	6	nitration	nitration	NOUN
eurjchem-2340	329	7	of	of	ADP
eurjchem-2340	329	8	benzene	benzene	NOUN
eurjchem-2340	329	9	is	be	AUX
eurjchem-2340	329	10	difficult	difficult	ADJ
eurjchem-2340	329	11	to	to	PART
eurjchem-2340	329	12	perform	perform	VERB
eurjchem-2340	329	13	in	in	ADP
eurjchem-2340	329	14	nitric	nitric	ADJ
eurjchem-2340	329	15	acid	acid	NOUN
eurjchem-2340	329	16	.	.	PUNCT
eurjchem-2340	330	1	3.4	3.4	NUM
eurjchem-2340	330	2	.	.	PUNCT
eurjchem-2340	330	3	generating	generate	VERB
eurjchem-2340	330	4	σ	σ	NOUN
eurjchem-2340	330	5	-	-	PUNCT
eurjchem-2340	330	6	complex	complex	ADJ
eurjchem-2340	330	7	intermediate	intermediate	ADJ
eurjchem-2340	330	8	by	by	ADP
eurjchem-2340	330	9	electrophilic	electrophilic	ADJ
eurjchem-2340	330	10	addition	addition	NOUN
eurjchem-2340	330	11	of	of	ADP
eurjchem-2340	330	12	c6h6	c6h6	NOUN
eurjchem-2340	330	13	and	and	CCONJ
eurjchem-2340	330	14	no2	no2	PROPN
eurjchem-2340	330	15	+	+	CCONJ
eurjchem-2340	330	16	the	the	DET
eurjchem-2340	330	17	dft	dft	PROPN
eurjchem-2340	330	18	calculation	calculation	NOUN
eurjchem-2340	330	19	shows	show	VERB
eurjchem-2340	330	20	that	that	SCONJ
eurjchem-2340	330	21	the	the	DET
eurjchem-2340	330	22	electrophilic	electrophilic	ADJ
eurjchem-2340	330	23	addition	addition	NOUN
eurjchem-2340	330	24	of	of	ADP
eurjchem-2340	330	25	no2	no2	NOUN
eurjchem-2340	330	26	+	+	CCONJ
eurjchem-2340	330	27	and	and	CCONJ
eurjchem-2340	330	28	c6h6	c6h6	VERB
eurjchem-2340	330	29	generate	generate	VERB
eurjchem-2340	330	30	an	an	DET
eurjchem-2340	330	31	σ	σ	NOUN
eurjchem-2340	330	32	-	-	PUNCT
eurjchem-2340	330	33	complex	complex	ADJ
eurjchem-2340	330	34	intermediate	intermediate	NOUN
eurjchem-2340	330	35	,	,	PUNCT
eurjchem-2340	330	36	it	it	PRON
eurjchem-2340	330	37	follows	follow	VERB
eurjchem-2340	330	38	the	the	DET
eurjchem-2340	330	39	transition	transition	NOUN
eurjchem-2340	330	40	state	state	NOUN
eurjchem-2340	330	41	theory	theory	NOUN
eurjchem-2340	330	42	,	,	PUNCT
eurjchem-2340	330	43	and	and	CCONJ
eurjchem-2340	330	44	need	need	VERB
eurjchem-2340	330	45	to	to	PART
eurjchem-2340	330	46	overcome	overcome	VERB
eurjchem-2340	330	47	a	a	DET
eurjchem-2340	330	48	low	low	ADJ
eurjchem-2340	330	49	activation	activation	NOUN
eurjchem-2340	330	50	barrier	barrier	NOUN
eurjchem-2340	330	51	δe	δe	PROPN
eurjchem-2340	330	52	*	*	NOUN
eurjchem-2340	330	53	.	.	PUNCT
eurjchem-2340	331	1	no2	no2	PROPN
eurjchem-2340	331	2	+	+	CCONJ
eurjchem-2340	331	3	is	be	AUX
eurjchem-2340	331	4	the	the	DET
eurjchem-2340	331	5	electrophile	electrophile	NOUN
eurjchem-2340	331	6	.	.	PUNCT
eurjchem-2340	331	7	1	1	NUM
eurjchem-2340	331	8	and	and	CCONJ
eurjchem-2340	331	9	2	2	NUM
eurjchem-2340	331	10	show	show	VERB
eurjchem-2340	331	11	the	the	DET
eurjchem-2340	331	12	optimized	optimize	VERB
eurjchem-2340	331	13	initial	initial	ADJ
eurjchem-2340	331	14	structure	structure	NOUN
eurjchem-2340	331	15	with	with	ADP
eurjchem-2340	331	16	homo	homo	NOUN
eurjchem-2340	331	17	and	and	CCONJ
eurjchem-2340	331	18	homo-1	homo-1	PROPN
eurjchem-2340	331	19	of	of	ADP
eurjchem-2340	331	20	c6h6	c6h6	NOUN
eurjchem-2340	331	21	and	and	CCONJ
eurjchem-2340	331	22	energy	energy	NOUN
eurjchem-2340	331	23	e1	e1	NOUN
eurjchem-2340	331	24	(	(	PUNCT
eurjchem-2340	331	25	figure	figure	NOUN
eurjchem-2340	331	26	10	10	NUM
eurjchem-2340	331	27	)	)	PUNCT
eurjchem-2340	331	28	.	.	PUNCT
eurjchem-2340	332	1	the	the	DET
eurjchem-2340	332	2	homo	homo	NOUN
eurjchem-2340	332	3	and	and	CCONJ
eurjchem-2340	332	4	homo-1	homo-1	PROPN
eurjchem-2340	332	5	are	be	AUX
eurjchem-2340	332	6	two	two	NUM
eurjchem-2340	332	7	degenerate	degenerate	ADJ
eurjchem-2340	332	8	orbitals	orbital	NOUN
eurjchem-2340	332	9	.	.	PUNCT
eurjchem-2340	333	1	the	the	DET
eurjchem-2340	333	2	orbital	orbital	ADJ
eurjchem-2340	333	3	energy	energy	NOUN
eurjchem-2340	333	4	difference	difference	NOUN
eurjchem-2340	333	5	of	of	ADP
eurjchem-2340	333	6	homo	homo	NOUN
eurjchem-2340	333	7	and	and	CCONJ
eurjchem-2340	333	8	homo-1	homo-1	PROPN
eurjchem-2340	333	9	is	be	AUX
eurjchem-2340	333	10	δehh-1	δehh-1	PROPN
eurjchem-2340	333	11	=	=	SYM
eurjchem-2340	333	12	0.03	0.03	NUM
eurjchem-2340	333	13	ev	ev	NOUN
eurjchem-2340	333	14	,	,	PUNCT
eurjchem-2340	333	15	is	be	AUX
eurjchem-2340	333	16	very	very	ADV
eurjchem-2340	333	17	small	small	ADJ
eurjchem-2340	333	18	,	,	PUNCT
eurjchem-2340	333	19	and	and	CCONJ
eurjchem-2340	333	20	thus	thus	ADV
eurjchem-2340	333	21	homo-1	homo-1	PROPN
eurjchem-2340	333	22	is	be	AUX
eurjchem-2340	333	23	also	also	ADV
eurjchem-2340	333	24	a	a	DET
eurjchem-2340	333	25	frontier	frontier	NOUN
eurjchem-2340	333	26	mo	mo	NOUN
eurjchem-2340	333	27	(	(	PUNCT
eurjchem-2340	333	28	figure	figure	NOUN
eurjchem-2340	333	29	10	10	NUM
eurjchem-2340	333	30	)	)	PUNCT
eurjchem-2340	333	31	.	.	PUNCT
eurjchem-2340	334	1	3	3	NUM
eurjchem-2340	334	2	is	be	AUX
eurjchem-2340	334	3	the	the	DET
eurjchem-2340	334	4	optimized	optimize	VERB
eurjchem-2340	334	5	initial	initial	ADJ
eurjchem-2340	334	6	structure	structure	NOUN
eurjchem-2340	334	7	with	with	ADP
eurjchem-2340	334	8	lumo	lumo	ADJ
eurjchem-2340	334	9	image	image	NOUN
eurjchem-2340	334	10	of	of	ADP
eurjchem-2340	334	11	no2	no2	NOUN
eurjchem-2340	334	12	+	+	CCONJ
eurjchem-2340	334	13	(	(	PUNCT
eurjchem-2340	334	14	figure	figure	NOUN
eurjchem-2340	334	15	10	10	NUM
eurjchem-2340	334	16	)	)	PUNCT
eurjchem-2340	334	17	.	.	PUNCT
eurjchem-2340	335	1	note	note	VERB
eurjchem-2340	335	2	that	that	SCONJ
eurjchem-2340	335	3	the	the	DET
eurjchem-2340	335	4	lumo	lumo	NOUN
eurjchem-2340	335	5	and	and	CCONJ
eurjchem-2340	335	6	lumo+1	lumo+1	PROPN
eurjchem-2340	335	7	of	of	ADP
eurjchem-2340	335	8	no2	no2	NOUN
eurjchem-2340	335	9	+	+	CCONJ
eurjchem-2340	335	10	both	both	PRON
eurjchem-2340	335	11	are	be	AUX
eurjchem-2340	335	12	approximately	approximately	ADV
eurjchem-2340	335	13	the	the	DET
eurjchem-2340	335	14	degenerate	degenerate	ADJ
eurjchem-2340	335	15	hno3	hno3	NOUN
eurjchem-2340	335	16	h2so4	h2so4	PROPN
eurjchem-2340	335	17	1.876	1.876	NUM
eurjchem-2340	335	18	h	h	NOUN
eurjchem-2340	335	19	h	h	NOUN
eurjchem-2340	335	20	h	h	NOUN
eurjchem-2340	335	21	2.661	2.661	NUM
eurjchem-2340	335	22	no2	no2	NOUN
eurjchem-2340	335	23	+	+	CCONJ
eurjchem-2340	335	24	h2o	h2o	PROPN
eurjchem-2340	335	25	+	+	CCONJ
eurjchem-2340	335	26	178.9	178.9	NUM
eurjchem-2340	335	27	hso4	hso4	NOUN
eurjchem-2340	335	28	1.772	1.772	NUM
eurjchem-2340	335	29	*	*	PUNCT
eurjchem-2340	335	30	2.661	2.661	NUM
eurjchem-2340	335	31	no2	no2	NOUN
eurjchem-2340	335	32	+	+	CCONJ
eurjchem-2340	335	33	h2o	h2o	PROPN
eurjchem-2340	335	34	lumo	lumo	NOUN
eurjchem-2340	335	35	+	+	X
eurjchem-2340	336	1	+	+	CCONJ
eurjchem-2340	336	2	+	+	NUM
eurjchem-2340	336	3	1.772	1.772	NUM
eurjchem-2340	336	4	hso4	hso4	NOUN
eurjchem-2340	336	5	*	*	NUM
eurjchem-2340	336	6	2.629	2.629	NUM
eurjchem-2340	336	7	h2o	h2o	NOUN
eurjchem-2340	336	8	no2	no2	NOUN
eurjchem-2340	336	9	+	+	CCONJ
eurjchem-2340	336	10	no3	no3	PROPN
eurjchem-2340	336	11	2.183	2.183	NUM
eurjchem-2340	336	12	hno3	hno3	PROPN
eurjchem-2340	336	13	1.913	1.913	NUM
eurjchem-2340	336	14	hno3	hno3	PROPN
eurjchem-2340	336	15	hongchang	hongchang	PROPN
eurjchem-2340	336	16	shi	shi	PROPN
eurjchem-2340	336	17	/	/	SYM
eurjchem-2340	336	18	european	european	PROPN
eurjchem-2340	336	19	journal	journal	PROPN
eurjchem-2340	336	20	of	of	ADP
eurjchem-2340	336	21	chemistry	chemistry	NOUN
eurjchem-2340	336	22	14	14	NUM
eurjchem-2340	336	23	(	(	PUNCT
eurjchem-2340	336	24	1	1	NUM
eurjchem-2340	336	25	)	)	PUNCT
eurjchem-2340	336	26	(	(	PUNCT
eurjchem-2340	336	27	2023	2023	NUM
eurjchem-2340	336	28	)	)	PUNCT
eurjchem-2340	336	29	39	39	NUM
eurjchem-2340	336	30	-	-	SYM
eurjchem-2340	336	31	52	52	NUM
eurjchem-2340	336	32	47	47	NUM
eurjchem-2340	336	33	2023	2023	NUM
eurjchem-2340	336	34	–	–	PUNCT
eurjchem-2340	336	35	european	european	ADJ
eurjchem-2340	336	36	journal	journal	NOUN
eurjchem-2340	336	37	of	of	ADP
eurjchem-2340	336	38	chemistry	chemistry	NOUN
eurjchem-2340	336	39	–	–	PUNCT
eurjchem-2340	336	40	cc	cc	NOUN
eurjchem-2340	336	41	by	by	ADP
eurjchem-2340	336	42	nc	nc	PROPN
eurjchem-2340	336	43	–	–	PUNCT
eurjchem-2340	336	44	doi	doi	NOUN
eurjchem-2340	336	45	:	:	PUNCT
eurjchem-2340	336	46	10.5155	10.5155	NUM
eurjchem-2340	336	47	/	/	SYM
eurjchem-2340	336	48	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	336	49	-	-	ADJ
eurjchem-2340	336	50	52.2340	52.2340	NUM
eurjchem-2340	336	51	homo	homo	NOUN
eurjchem-2340	336	52	no2	no2	NOUN
eurjchem-2340	336	53	+	+	CCONJ
eurjchem-2340	336	54	+	+	NUM
eurjchem-2340	336	55	h2o	h2o	NOUN
eurjchem-2340	336	56	+	+	CCONJ
eurjchem-2340	336	57	h2o	h2o	PROPN
eurjchem-2340	336	58	optimized	optimize	VERB
eurjchem-2340	336	59	initial	initial	ADJ
eurjchem-2340	336	60	structure	structure	NOUN
eurjchem-2340	336	61	e1	e1	NOUN
eurjchem-2340	336	62	=	=	SYM
eurjchem-2340	336	63	-357.541810	-357.541810	NUM
eurjchem-2340	336	64	a.u	a.u	PROPN
eurjchem-2340	336	65	.	.	PROPN
eurjchem-2340	336	66	lumo	lumo	NOUN
eurjchem-2340	336	67	no2	no2	PROPN
eurjchem-2340	336	68	+	+	CCONJ
eurjchem-2340	336	69	+	+	NUM
eurjchem-2340	336	70	h2o	h2o	NOUN
eurjchem-2340	336	71	+	+	CCONJ
eurjchem-2340	336	72	h2o	h2o	PROPN
eurjchem-2340	336	73	optimized	optimize	VERB
eurjchem-2340	336	74	initial	initial	ADJ
eurjchem-2340	336	75	structure	structure	NOUN
eurjchem-2340	336	76	e1	e1	NOUN
eurjchem-2340	336	77	=	=	SYM
eurjchem-2340	336	78	-357.541810	-357.541810	NUM
eurjchem-2340	336	79	a.u	a.u	PROPN
eurjchem-2340	336	80	.	.	NOUN
eurjchem-2340	336	81	1	1	NUM
eurjchem-2340	336	82	2	2	NUM
eurjchem-2340	336	83	homo-1	homo-1	PROPN
eurjchem-2340	336	84	ts	ts	ADP
eurjchem-2340	336	85	no2	no2	NOUN
eurjchem-2340	336	86	+	+	CCONJ
eurjchem-2340	336	87	+	+	NUM
eurjchem-2340	336	88	h2o	h2o	NOUN
eurjchem-2340	336	89	+	+	CCONJ
eurjchem-2340	336	90	h2o	h2o	PROPN
eurjchem-2340	336	91	e1	e1	NOUN
eurjchem-2340	336	92	*	*	PUNCT
eurjchem-2340	336	93	=	=	PUNCT
eurjchem-2340	336	94	-357.532781	-357.532781	NUM
eurjchem-2340	336	95	a.u	a.u	PROPN
eurjchem-2340	336	96	.	.	PROPN
eurjchem-2340	336	97	homo	homo	PROPN
eurjchem-2340	336	98	hno3	hno3	PROPN
eurjchem-2340	336	99	+	+	CCONJ
eurjchem-2340	336	100	h3o+	h3o+	NOUN
eurjchem-2340	336	101	optimized	optimize	VERB
eurjchem-2340	336	102	product	product	NOUN
eurjchem-2340	336	103	structure	structure	NOUN
eurjchem-2340	336	104	ep	ep	PROPN
eurjchem-2340	336	105	=	=	PUNCT
eurjchem-2340	336	106	-357.541639	-357.541639	PROPN
eurjchem-2340	336	107	a.u	a.u	PROPN
eurjchem-2340	336	108	.	.	NOUN
eurjchem-2340	336	109	3	3	NUM
eurjchem-2340	336	110	4	4	NUM
eurjchem-2340	336	111	figure	figure	NOUN
eurjchem-2340	336	112	8	8	NUM
eurjchem-2340	336	113	.	.	PUNCT
eurjchem-2340	337	1	the	the	DET
eurjchem-2340	337	2	systems	system	NOUN
eurjchem-2340	337	3	1	1	NUM
eurjchem-2340	337	4	and	and	CCONJ
eurjchem-2340	337	5	2	2	NUM
eurjchem-2340	337	6	are	be	AUX
eurjchem-2340	337	7	the	the	DET
eurjchem-2340	337	8	optimized	optimize	VERB
eurjchem-2340	337	9	initial	initial	ADJ
eurjchem-2340	337	10	structure	structure	NOUN
eurjchem-2340	337	11	with	with	ADP
eurjchem-2340	337	12	homo	homo	NOUN
eurjchem-2340	337	13	and	and	CCONJ
eurjchem-2340	337	14	lumo	lumo	NOUN
eurjchem-2340	337	15	images	image	NOUN
eurjchem-2340	337	16	,	,	PUNCT
eurjchem-2340	337	17	and	and	CCONJ
eurjchem-2340	337	18	energy	energy	NOUN
eurjchem-2340	337	19	e1	e1	NOUN
eurjchem-2340	337	20	of	of	ADP
eurjchem-2340	337	21	no2	no2	NOUN
eurjchem-2340	337	22	+	+	CCONJ
eurjchem-2340	337	23	+	+	NUM
eurjchem-2340	337	24	2h2o	2h2o	NUM
eurjchem-2340	337	25	system	system	NOUN
eurjchem-2340	337	26	.	.	PUNCT
eurjchem-2340	338	1	3	3	NUM
eurjchem-2340	338	2	is	be	AUX
eurjchem-2340	338	3	the	the	DET
eurjchem-2340	338	4	transition	transition	NOUN
eurjchem-2340	338	5	state	state	NOUN
eurjchem-2340	338	6	ts	ts	ADP
eurjchem-2340	338	7	with	with	ADP
eurjchem-2340	338	8	homo	homo	NOUN
eurjchem-2340	338	9	-1	-1	PUNCT
eurjchem-2340	338	10	and	and	CCONJ
eurjchem-2340	338	11	energy	energy	NOUN
eurjchem-2340	338	12	e1	e1	NOUN
eurjchem-2340	338	13	*	*	PUNCT
eurjchem-2340	338	14	,	,	PUNCT
eurjchem-2340	338	15	4	4	NUM
eurjchem-2340	338	16	is	be	AUX
eurjchem-2340	338	17	the	the	DET
eurjchem-2340	338	18	optimized	optimize	VERB
eurjchem-2340	338	19	product	product	NOUN
eurjchem-2340	338	20	structure	structure	NOUN
eurjchem-2340	338	21	with	with	ADP
eurjchem-2340	338	22	homo	homo	NOUN
eurjchem-2340	338	23	images	image	NOUN
eurjchem-2340	338	24	and	and	CCONJ
eurjchem-2340	338	25	energy	energy	NOUN
eurjchem-2340	338	26	ep	ep	PROPN
eurjchem-2340	338	27	.	.	PUNCT
eurjchem-2340	339	1	chem3d	chem3d	NOUN
eurjchem-2340	339	2	,	,	PUNCT
eurjchem-2340	339	3	orbital	orbital	ADJ
eurjchem-2340	339	4	iso	iso	NOUN
eurjchem-2340	339	5	-	-	PUNCT
eurjchem-2340	339	6	contour	contour	NOUN
eurjchem-2340	339	7	=	=	NOUN
eurjchem-2340	339	8	0.05	0.05	NUM
eurjchem-2340	339	9	.	.	PUNCT
eurjchem-2340	340	1	the	the	DET
eurjchem-2340	340	2	solvent	solvent	NOUN
eurjchem-2340	340	3	is	be	AUX
eurjchem-2340	340	4	hconh2	hconh2	NOUN
eurjchem-2340	340	5	.	.	PUNCT
eurjchem-2340	341	1	the	the	DET
eurjchem-2340	341	2	coordinate	coordinate	NOUN
eurjchem-2340	341	3	tables	table	NOUN
eurjchem-2340	341	4	of	of	ADP
eurjchem-2340	341	5	structures	structure	NOUN
eurjchem-2340	341	6	1	1	NUM
eurjchem-2340	341	7	-	-	SYM
eurjchem-2340	341	8	4	4	NUM
eurjchem-2340	341	9	see	see	VERB
eurjchem-2340	341	10	supplementary	supplementary	ADJ
eurjchem-2340	341	11	material	material	NOUN
eurjchem-2340	341	12	,	,	PUNCT
eurjchem-2340	341	13	s4	s4	PROPN
eurjchem-2340	341	14	.	.	PUNCT
eurjchem-2340	342	1	no2	no2	NOUN
eurjchem-2340	342	2	+	+	X
eurjchem-2340	342	3	+	+	NUM
eurjchem-2340	342	4	h2o	h2o	NOUN
eurjchem-2340	342	5	+	+	CCONJ
eurjchem-2340	342	6	2h2o	2h2o	NOUN
eurjchem-2340	343	1	+	+	CCONJ
eurjchem-2340	343	2	3h2o	3h2o	NUM
eurjchem-2340	343	3	an	an	DET
eurjchem-2340	343	4	initial	initial	ADJ
eurjchem-2340	343	5	structure	structure	NOUN
eurjchem-2340	343	6	setting	set	VERB
eurjchem-2340	343	7	hno3	hno3	PROPN
eurjchem-2340	344	1	+	+	CCONJ
eurjchem-2340	344	2	h3o+	h3o+	NOUN
eurjchem-2340	345	1	+	+	CCONJ
eurjchem-2340	345	2	4h2o	4h2o	NUM
eurjchem-2340	345	3	optimized	optimize	VERB
eurjchem-2340	345	4	product	product	NOUN
eurjchem-2340	345	5	structure	structure	NOUN
eurjchem-2340	345	6	of	of	ADP
eurjchem-2340	345	7	1	1	NUM
eurjchem-2340	345	8	1	1	NUM
eurjchem-2340	345	9	2	2	NUM
eurjchem-2340	345	10	figure	figure	NOUN
eurjchem-2340	345	11	9	9	NUM
eurjchem-2340	345	12	.	.	PUNCT
eurjchem-2340	346	1	the	the	DET
eurjchem-2340	346	2	acidification	acidification	NOUN
eurjchem-2340	346	3	of	of	ADP
eurjchem-2340	346	4	no2	no2	NOUN
eurjchem-2340	346	5	+	+	X
eurjchem-2340	346	6	+	+	NUM
eurjchem-2340	346	7	6h2o	6h2o	NOUN
eurjchem-2340	346	8	is	be	AUX
eurjchem-2340	346	9	a	a	DET
eurjchem-2340	346	10	spontaneous	spontaneous	ADJ
eurjchem-2340	346	11	seven	seven	NUM
eurjchem-2340	346	12	-	-	PUNCT
eurjchem-2340	346	13	molecular	molecular	ADJ
eurjchem-2340	346	14	electrophilic	electrophilic	ADJ
eurjchem-2340	346	15	substitution	substitution	NOUN
eurjchem-2340	346	16	.	.	PUNCT
eurjchem-2340	347	1	1	1	NUM
eurjchem-2340	347	2	is	be	AUX
eurjchem-2340	347	3	the	the	DET
eurjchem-2340	347	4	initial	initial	ADJ
eurjchem-2340	347	5	structure	structure	NOUN
eurjchem-2340	347	6	setting	setting	NOUN
eurjchem-2340	347	7	of	of	ADP
eurjchem-2340	347	8	the	the	DET
eurjchem-2340	347	9	seven	seven	NUM
eurjchem-2340	347	10	-	-	PUNCT
eurjchem-2340	347	11	molecular	molecular	ADJ
eurjchem-2340	347	12	system	system	NOUN
eurjchem-2340	347	13	.	.	PUNCT
eurjchem-2340	348	1	2	2	NUM
eurjchem-2340	348	2	is	be	AUX
eurjchem-2340	348	3	the	the	DET
eurjchem-2340	348	4	optimized	optimize	VERB
eurjchem-2340	348	5	product	product	NOUN
eurjchem-2340	348	6	structures	structure	NOUN
eurjchem-2340	348	7	of	of	ADP
eurjchem-2340	348	8	1	1	NUM
eurjchem-2340	348	9	.	.	PUNCT
eurjchem-2340	348	10	orbitals	orbital	NOUN
eurjchem-2340	348	11	(	(	PUNCT
eurjchem-2340	348	12	δell+1	δell+1	PROPN
eurjchem-2340	348	13	=	=	PUNCT
eurjchem-2340	348	14	0.01	0.01	NUM
eurjchem-2340	348	15	ev	ev	NOUN
eurjchem-2340	348	16	)	)	PUNCT
eurjchem-2340	348	17	.	.	PUNCT
eurjchem-2340	349	1	therefore	therefore	ADV
eurjchem-2340	349	2	,	,	PUNCT
eurjchem-2340	349	3	lumo+1	lumo+1	PROPN
eurjchem-2340	349	4	is	be	AUX
eurjchem-2340	349	5	also	also	ADV
eurjchem-2340	349	6	a	a	DET
eurjchem-2340	349	7	frontier	frontier	NOUN
eurjchem-2340	349	8	mo	mo	NOUN
eurjchem-2340	349	9	.	.	PROPN
eurjchem-2340	350	1	however	however	ADV
eurjchem-2340	350	2	,	,	PUNCT
eurjchem-2340	350	3	the	the	DET
eurjchem-2340	350	4	lumo+1	lumo+1	PROPN
eurjchem-2340	350	5	and	and	CCONJ
eurjchem-2340	350	6	the	the	DET
eurjchem-2340	350	7	homo	homo	NOUN
eurjchem-2340	350	8	or	or	CCONJ
eurjchem-2340	350	9	homo-1	homo-1	PROPN
eurjchem-2340	350	10	do	do	AUX
eurjchem-2340	350	11	not	not	PART
eurjchem-2340	350	12	match	match	VERB
eurjchem-2340	350	13	,	,	PUNCT
eurjchem-2340	350	14	so	so	CCONJ
eurjchem-2340	350	15	the	the	DET
eurjchem-2340	350	16	optimized	optimize	VERB
eurjchem-2340	350	17	initial	initial	ADJ
eurjchem-2340	350	18	structure	structure	NOUN
eurjchem-2340	350	19	with	with	ADP
eurjchem-2340	350	20	the	the	DET
eurjchem-2340	350	21	lumo+1	lumo+1	PROPN
eurjchem-2340	350	22	image	image	NOUN
eurjchem-2340	350	23	is	be	AUX
eurjchem-2340	350	24	not	not	PART
eurjchem-2340	350	25	shown	show	VERB
eurjchem-2340	350	26	.	.	PUNCT
eurjchem-2340	351	1	the	the	DET
eurjchem-2340	351	2	c6h6	c6h6	NOUN
eurjchem-2340	351	3	+	+	CCONJ
eurjchem-2340	351	4	no2	no2	NOUN
eurjchem-2340	351	5	+	+	CCONJ
eurjchem-2340	351	6	is	be	AUX
eurjchem-2340	351	7	an	an	DET
eurjchem-2340	351	8	electrophilic	electrophilic	ADJ
eurjchem-2340	351	9	addition	addition	NOUN
eurjchem-2340	351	10	between	between	ADP
eurjchem-2340	351	11	both	both	PRON
eurjchem-2340	351	12	.	.	PUNCT
eurjchem-2340	352	1	the	the	DET
eurjchem-2340	352	2	essence	essence	NOUN
eurjchem-2340	352	3	of	of	ADP
eurjchem-2340	352	4	the	the	DET
eurjchem-2340	352	5	addition	addition	NOUN
eurjchem-2340	352	6	is	be	AUX
eurjchem-2340	352	7	the	the	DET
eurjchem-2340	352	8	transfer	transfer	NOUN
eurjchem-2340	352	9	of	of	ADP
eurjchem-2340	352	10	homo-1	homo-1	PROPN
eurjchem-2340	352	11	electrons	electron	NOUN
eurjchem-2340	352	12	of	of	ADP
eurjchem-2340	352	13	c6h6	c6h6	NOUN
eurjchem-2340	352	14	in	in	ADP
eurjchem-2340	352	15	2	2	NUM
eurjchem-2340	352	16	to	to	ADP
eurjchem-2340	352	17	the	the	DET
eurjchem-2340	352	18	lumo	lumo	ADJ
eurjchem-2340	352	19	orbital	orbital	NOUN
eurjchem-2340	352	20	of	of	ADP
eurjchem-2340	352	21	no2	no2	NOUN
eurjchem-2340	352	22	+	+	X
eurjchem-2340	352	23	in	in	ADP
eurjchem-2340	352	24	3	3	NUM
eurjchem-2340	352	25	(	(	PUNCT
eurjchem-2340	352	26	figure	figure	NOUN
eurjchem-2340	352	27	10	10	NUM
eurjchem-2340	352	28	)	)	PUNCT
eurjchem-2340	352	29	.	.	PUNCT
eurjchem-2340	353	1	from	from	ADP
eurjchem-2340	353	2	2	2	NUM
eurjchem-2340	353	3	and	and	CCONJ
eurjchem-2340	353	4	3	3	NUM
eurjchem-2340	353	5	,	,	PUNCT
eurjchem-2340	353	6	the	the	DET
eurjchem-2340	353	7	orbital	orbital	ADJ
eurjchem-2340	353	8	symmetry	symmetry	NOUN
eurjchem-2340	353	9	of	of	ADP
eurjchem-2340	353	10	the	the	DET
eurjchem-2340	353	11	homo-1	homo-1	PROPN
eurjchem-2340	353	12	(	(	PUNCT
eurjchem-2340	353	13	+	+	NOUN
eurjchem-2340	353	14	*	*	ADJ
eurjchem-2340	353	15	,	,	PUNCT
eurjchem-2340	353	16	-	-	PUNCT
eurjchem-2340	353	17	*	*	PUNCT
eurjchem-2340	353	18	)	)	PUNCT
eurjchem-2340	353	19	of	of	ADP
eurjchem-2340	353	20	c6h6	c6h6	NOUN
eurjchem-2340	353	21	and	and	CCONJ
eurjchem-2340	353	22	the	the	DET
eurjchem-2340	353	23	lumo	lumo	NOUN
eurjchem-2340	353	24	(	(	PUNCT
eurjchem-2340	353	25	+	+	NOUN
eurjchem-2340	353	26	*	*	ADJ
eurjchem-2340	353	27	,	,	PUNCT
eurjchem-2340	353	28	-	-	PUNCT
eurjchem-2340	353	29	*	*	NOUN
eurjchem-2340	353	30	)	)	PUNCT
eurjchem-2340	353	31	of	of	ADP
eurjchem-2340	353	32	no2	no2	NOUN
eurjchem-2340	353	33	+	+	CCONJ
eurjchem-2340	353	34	matches	match	NOUN
eurjchem-2340	353	35	(	(	PUNCT
eurjchem-2340	353	36	figure	figure	NOUN
eurjchem-2340	353	37	10	10	NUM
eurjchem-2340	353	38	)	)	PUNCT
eurjchem-2340	353	39	.	.	PUNCT
eurjchem-2340	354	1	therefore	therefore	ADV
eurjchem-2340	354	2	,	,	PUNCT
eurjchem-2340	354	3	the	the	DET
eurjchem-2340	354	4	homo-1	homo-1	PROPN
eurjchem-2340	354	5	electrons	electron	NOUN
eurjchem-2340	354	6	of	of	ADP
eurjchem-2340	354	7	c6h6	c6h6	NOUN
eurjchem-2340	354	8	can	can	AUX
eurjchem-2340	354	9	transfer	transfer	VERB
eurjchem-2340	354	10	to	to	ADP
eurjchem-2340	354	11	the	the	DET
eurjchem-2340	354	12	lumo	lumo	NOUN
eurjchem-2340	354	13	of	of	ADP
eurjchem-2340	354	14	no2	no2	NOUN
eurjchem-2340	354	15	+	+	PROPN
eurjchem-2340	354	16	.	.	PROPN
eurjchem-2340	354	17	4	4	NUM
eurjchem-2340	354	18	is	be	AUX
eurjchem-2340	354	19	the	the	DET
eurjchem-2340	354	20	transition	transition	NOUN
eurjchem-2340	354	21	state	state	NOUN
eurjchem-2340	354	22	(	(	PUNCT
eurjchem-2340	354	23	ts	ts	NOUN
eurjchem-2340	354	24	)	)	PUNCT
eurjchem-2340	354	25	structure	structure	NOUN
eurjchem-2340	354	26	with	with	ADP
eurjchem-2340	354	27	the	the	DET
eurjchem-2340	354	28	homo	homo	NOUN
eurjchem-2340	354	29	image	image	NOUN
eurjchem-2340	354	30	and	and	CCONJ
eurjchem-2340	354	31	the	the	DET
eurjchem-2340	354	32	energy	energy	NOUN
eurjchem-2340	354	33	e1	e1	PROPN
eurjchem-2340	354	34	*	*	PUNCT
eurjchem-2340	354	35	(	(	PUNCT
eurjchem-2340	354	36	figure	figure	NOUN
eurjchem-2340	354	37	10	10	NUM
eurjchem-2340	354	38	)	)	PUNCT
eurjchem-2340	354	39	.	.	PUNCT
eurjchem-2340	355	1	the	the	DET
eurjchem-2340	355	2	c···no2	c···no2	PROPN
eurjchem-2340	355	3	+	+	NOUN
eurjchem-2340	355	4	distance	distance	NOUN
eurjchem-2340	355	5	is	be	AUX
eurjchem-2340	355	6	2.261	2.261	NUM
eurjchem-2340	355	7	å	å	NOUN
eurjchem-2340	355	8	(	(	PUNCT
eurjchem-2340	355	9	figure	figure	NOUN
eurjchem-2340	355	10	10	10	NUM
eurjchem-2340	355	11	)	)	PUNCT
eurjchem-2340	355	12	.	.	PUNCT
eurjchem-2340	356	1	the	the	DET
eurjchem-2340	356	2	transfer	transfer	NOUN
eurjchem-2340	356	3	of	of	ADP
eurjchem-2340	356	4	homo	homo	NOUN
eurjchem-2340	356	5	electrons	electron	NOUN
eurjchem-2340	356	6	of	of	ADP
eurjchem-2340	356	7	c6h6	c6h6	NOUN
eurjchem-2340	356	8	in	in	ADP
eurjchem-2340	356	9	ts	t	NOUN
eurjchem-2340	356	10	to	to	ADP
eurjchem-2340	356	11	the	the	DET
eurjchem-2340	356	12	lumo	lumo	NOUN
eurjchem-2340	356	13	of	of	ADP
eurjchem-2340	356	14	no2	no2	NOUN
eurjchem-2340	356	15	+	+	CCONJ
eurjchem-2340	356	16	does	do	AUX
eurjchem-2340	356	17	not	not	PART
eurjchem-2340	356	18	appear	appear	VERB
eurjchem-2340	356	19	.	.	PUNCT
eurjchem-2340	357	1	this	this	PRON
eurjchem-2340	357	2	is	be	AUX
eurjchem-2340	357	3	the	the	DET
eurjchem-2340	357	4	inevitable	inevitable	ADJ
eurjchem-2340	357	5	result	result	NOUN
eurjchem-2340	357	6	of	of	ADP
eurjchem-2340	357	7	the	the	DET
eurjchem-2340	357	8	symmetry	symmetry	NOUN
eurjchem-2340	357	9	mismatch	mismatch	NOUN
eurjchem-2340	357	10	between	between	ADP
eurjchem-2340	357	11	1	1	NUM
eurjchem-2340	357	12	and	and	CCONJ
eurjchem-2340	357	13	3	3	NUM
eurjchem-2340	357	14	.	.	NOUN
eurjchem-2340	357	15	5	5	NUM
eurjchem-2340	357	16	is	be	AUX
eurjchem-2340	357	17	the	the	DET
eurjchem-2340	357	18	ts	ts	ADJ
eurjchem-2340	357	19	structure	structure	NOUN
eurjchem-2340	357	20	with	with	ADP
eurjchem-2340	357	21	homo-1	homo-1	PROPN
eurjchem-2340	357	22	image	image	NOUN
eurjchem-2340	357	23	.	.	PUNCT
eurjchem-2340	358	1	in	in	ADP
eurjchem-2340	358	2	the	the	DET
eurjchem-2340	358	3	ts	ts	NOUN
eurjchem-2340	358	4	,	,	PUNCT
eurjchem-2340	358	5	many	many	ADJ
eurjchem-2340	358	6	homo-1	homo-1	PROPN
eurjchem-2340	358	7	electrons	electron	NOUN
eurjchem-2340	358	8	of	of	ADP
eurjchem-2340	358	9	c6h6	c6h6	NOUN
eurjchem-2340	358	10	have	have	AUX
eurjchem-2340	358	11	transferred	transfer	VERB
eurjchem-2340	358	12	to	to	ADP
eurjchem-2340	358	13	the	the	DET
eurjchem-2340	358	14	cno2	cno2	PROPN
eurjchem-2340	358	15	+	+	PROPN
eurjchem-2340	358	16	region	region	NOUN
eurjchem-2340	358	17	(	(	PUNCT
eurjchem-2340	358	18	see	see	VERB
eurjchem-2340	358	19	inside	inside	ADP
eurjchem-2340	358	20	blue	blue	ADJ
eurjchem-2340	358	21	braces	brace	NOUN
eurjchem-2340	358	22	)	)	PUNCT
eurjchem-2340	358	23	.	.	PUNCT
eurjchem-2340	359	1	this	this	PRON
eurjchem-2340	359	2	is	be	AUX
eurjchem-2340	359	3	also	also	ADV
eurjchem-2340	359	4	the	the	DET
eurjchem-2340	359	5	inevitable	inevitable	ADJ
eurjchem-2340	359	6	result	result	NOUN
eurjchem-2340	359	7	of	of	ADP
eurjchem-2340	359	8	the	the	DET
eurjchem-2340	359	9	symmetry	symmetry	NOUN
eurjchem-2340	359	10	match	match	NOUN
eurjchem-2340	359	11	between	between	ADP
eurjchem-2340	359	12	2	2	NUM
eurjchem-2340	359	13	and	and	CCONJ
eurjchem-2340	359	14	3	3	NUM
eurjchem-2340	359	15	.	.	NOUN
eurjchem-2340	359	16	4	4	NUM
eurjchem-2340	359	17	and	and	CCONJ
eurjchem-2340	359	18	5	5	NUM
eurjchem-2340	359	19	indicate	indicate	VERB
eurjchem-2340	359	20	that	that	SCONJ
eurjchem-2340	359	21	the	the	DET
eurjchem-2340	359	22	symmetry	symmetry	NOUN
eurjchem-2340	359	23	matching	match	VERB
eurjchem-2340	359	24	between	between	ADP
eurjchem-2340	359	25	two	two	NUM
eurjchem-2340	359	26	frontier	frontier	NOUN
eurjchem-2340	359	27	mos	mos	NOUN
eurjchem-2340	359	28	is	be	AUX
eurjchem-2340	359	29	a	a	DET
eurjchem-2340	359	30	necessary	necessary	ADJ
eurjchem-2340	359	31	condition	condition	NOUN
eurjchem-2340	359	32	for	for	ADP
eurjchem-2340	359	33	the	the	DET
eurjchem-2340	359	34	realization	realization	NOUN
eurjchem-2340	359	35	of	of	ADP
eurjchem-2340	359	36	electron	electron	NOUN
eurjchem-2340	359	37	transfer	transfer	NOUN
eurjchem-2340	359	38	.	.	PUNCT
eurjchem-2340	360	1	it	it	PRON
eurjchem-2340	360	2	can	can	AUX
eurjchem-2340	360	3	be	be	AUX
eurjchem-2340	360	4	seen	see	VERB
eurjchem-2340	360	5	from	from	ADP
eurjchem-2340	360	6	figure	figure	NOUN
eurjchem-2340	360	7	10	10	NUM
eurjchem-2340	360	8	2	2	NUM
eurjchem-2340	360	9	,	,	PUNCT
eurjchem-2340	360	10	3	3	NUM
eurjchem-2340	360	11	and	and	CCONJ
eurjchem-2340	360	12	5	5	NUM
eurjchem-2340	360	13	,	,	PUNCT
eurjchem-2340	360	14	the	the	DET
eurjchem-2340	360	15	frontier	frontier	NOUN
eurjchem-2340	360	16	mos	mos	PROPN
eurjchem-2340	360	17	electrontransfer	electrontransfer	PROPN
eurjchem-2340	360	18	of	of	ADP
eurjchem-2340	360	19	the	the	DET
eurjchem-2340	360	20	electrophilic	electrophilic	ADJ
eurjchem-2340	360	21	addition	addition	NOUN
eurjchem-2340	360	22	is	be	AUX
eurjchem-2340	360	23	homo-1	homo-1	PROPN
eurjchem-2340	360	24	2	2	NUM
eurjchem-2340	360	25	→	→	SYM
eurjchem-2340	360	26	lumo	lumo	NOUN
eurjchem-2340	360	27	3	3	NUM
eurjchem-2340	360	28	.	.	PUNCT
eurjchem-2340	360	29	from	from	ADP
eurjchem-2340	360	30	the	the	DET
eurjchem-2340	360	31	initial	initial	ADJ
eurjchem-2340	360	32	structure	structure	NOUN
eurjchem-2340	360	33	energy	energy	NOUN
eurjchem-2340	360	34	e1	e1	NOUN
eurjchem-2340	360	35	and	and	CCONJ
eurjchem-2340	360	36	the	the	DET
eurjchem-2340	360	37	energy	energy	NOUN
eurjchem-2340	360	38	e1	e1	PROPN
eurjchem-2340	360	39	*	*	PUNCT
eurjchem-2340	360	40	of	of	ADP
eurjchem-2340	360	41	ts	ts	PROPN
eurjchem-2340	360	42	,	,	PUNCT
eurjchem-2340	360	43	the	the	DET
eurjchem-2340	360	44	activity	activity	NOUN
eurjchem-2340	360	45	barrier	barrier	NOUN
eurjchem-2340	360	46	of	of	ADP
eurjchem-2340	360	47	no2	no2	NOUN
eurjchem-2340	360	48	+	+	CCONJ
eurjchem-2340	360	49	and	and	CCONJ
eurjchem-2340	360	50	c6h6	c6h6	VERB
eurjchem-2340	360	51	electrophilic	electrophilic	ADJ
eurjchem-2340	360	52	addition	addition	NOUN
eurjchem-2340	360	53	δe1	δe1	NOUN
eurjchem-2340	360	54	*	*	PUNCT
eurjchem-2340	360	55	=	=	SYM
eurjchem-2340	360	56	e1	e1	PROPN
eurjchem-2340	360	57	–	–	PUNCT
eurjchem-2340	360	58	e1	e1	NOUN
eurjchem-2340	360	59	*	*	PUNCT
eurjchem-2340	360	60	=	=	SYM
eurjchem-2340	360	61	0.010975	0.010975	NUM
eurjchem-2340	360	62	a.u	a.u	PUNCT
eurjchem-2340	360	63	=	=	NOUN
eurjchem-2340	360	64	6.7	6.7	NUM
eurjchem-2340	360	65	kcal	kcal	NOUN
eurjchem-2340	360	66	/	/	SYM
eurjchem-2340	360	67	mol	mol	PROPN
eurjchem-2340	360	68	(	(	PUNCT
eurjchem-2340	360	69	figure	figure	NOUN
eurjchem-2340	360	70	10	10	NUM
eurjchem-2340	360	71	)	)	PUNCT
eurjchem-2340	360	72	.	.	PUNCT
eurjchem-2340	361	1	the	the	DET
eurjchem-2340	361	2	barrier	barrier	NOUN
eurjchem-2340	361	3	(	(	PUNCT
eurjchem-2340	361	4	hconh2	hconh2	NOUN
eurjchem-2340	361	5	as	as	ADP
eurjchem-2340	361	6	solvent	solvent	NOUN
eurjchem-2340	361	7	)	)	PUNCT
eurjchem-2340	361	8	is	be	AUX
eurjchem-2340	361	9	consistent	consistent	ADJ
eurjchem-2340	361	10	with	with	ADP
eurjchem-2340	361	11	sheats	sheat	NOUN
eurjchem-2340	361	12	’s	’s	PART
eurjchem-2340	361	13	[	[	X
eurjchem-2340	361	14	22	22	NUM
eurjchem-2340	361	15	]	]	PUNCT
eurjchem-2340	361	16	two	two	NUM
eurjchem-2340	361	17	barriers	barrier	NOUN
eurjchem-2340	361	18	5.9±0.1	5.9±0.1	NUM
eurjchem-2340	361	19	and	and	CCONJ
eurjchem-2340	361	20	6.3±0.5	6.3±0.5	NUM
eurjchem-2340	361	21	kcal	kcal	NOUN
eurjchem-2340	361	22	/	/	SYM
eurjchem-2340	361	23	mol	mol	NOUN
eurjchem-2340	361	24	of	of	ADP
eurjchem-2340	361	25	the	the	DET
eurjchem-2340	361	26	generated	generate	VERB
eurjchem-2340	361	27	toluene	toluene	PROPN
eurjchem-2340	361	28	σ	σ	PROPN
eurjchem-2340	361	29	-	-	PUNCT
eurjchem-2340	361	30	complex	complex	NOUN
eurjchem-2340	361	31	.	.	PUNCT
eurjchem-2340	362	1	1.774	1.774	NUM
eurjchem-2340	362	2	2.398	2.398	NUM
eurjchem-2340	362	3	h2o	h2o	PROPN
eurjchem-2340	362	4	175.5	175.5	NUM
eurjchem-2340	362	5	h2o	h2o	NOUN
eurjchem-2340	362	6	+	+	CCONJ
eurjchem-2340	362	7	2	2	NUM
eurjchem-2340	362	8	1	1	NUM
eurjchem-2340	362	9	no2	no2	NOUN
eurjchem-2340	362	10	+	+	CCONJ
eurjchem-2340	362	11	*	*	PUNCT
eurjchem-2340	362	12	*	*	PUNCT
eurjchem-2340	362	13	*	*	PUNCT
eurjchem-2340	362	14	2.398	2.398	NUM
eurjchem-2340	362	15	no2	no2	NOUN
eurjchem-2340	362	16	+	+	CCONJ
eurjchem-2340	362	17	h2o	h2o	PROPN
eurjchem-2340	362	18	h2o	h2o	NOUN
eurjchem-2340	362	19	+	+	CCONJ
eurjchem-2340	362	20	2	2	NUM
eurjchem-2340	362	21	1	1	NUM
eurjchem-2340	362	22	+	+	CCONJ
eurjchem-2340	362	23	+	+	PUNCT
eurjchem-2340	362	24	+	+	ADJ
eurjchem-2340	362	25	*	*	NOUN
eurjchem-2340	362	26	*	*	PUNCT
eurjchem-2340	362	27	1.774	1.774	NUM
eurjchem-2340	362	28	1.701	1.701	NUM
eurjchem-2340	362	29	2.800	2.800	NUM
eurjchem-2340	362	30	174.0	174.0	NUM
eurjchem-2340	362	31	h2o	h2o	NOUN
eurjchem-2340	362	32	+	+	CCONJ
eurjchem-2340	362	33	1	1	NUM
eurjchem-2340	362	34	no2	no2	NOUN
eurjchem-2340	362	35	+	+	CCONJ
eurjchem-2340	362	36	h2o	h2o	PROPN
eurjchem-2340	362	37	2	2	NUM
eurjchem-2340	362	38	h2o	h2o	PROPN
eurjchem-2340	362	39	3	3	NUM
eurjchem-2340	362	40	h2o	h2o	PROPN
eurjchem-2340	362	41	4	4	NUM
eurjchem-2340	362	42	h2o	h2o	PROPN
eurjchem-2340	362	43	5	5	NUM
eurjchem-2340	362	44	h2o	h2o	PROPN
eurjchem-2340	362	45	61.713	61.713	NUM
eurjchem-2340	362	46	1.849	1.849	NUM
eurjchem-2340	362	47	1.871	1.871	NUM
eurjchem-2340	362	48	1.849	1.849	NUM
eurjchem-2340	362	49	1.392	1.392	NUM
eurjchem-2340	362	50	h2o	h2o	NOUN
eurjchem-2340	362	51	2	2	NUM
eurjchem-2340	362	52	h2o	h2o	PROPN
eurjchem-2340	362	53	5	5	NUM
eurjchem-2340	362	54	h2o	h2o	PROPN
eurjchem-2340	362	55	6	6	NUM
eurjchem-2340	362	56	1.795	1.795	NUM
eurjchem-2340	362	57	1.676	1.676	NUM
eurjchem-2340	362	58	1.538	1.538	NUM
eurjchem-2340	362	59	+	+	CCONJ
eurjchem-2340	362	60	hno3	hno3	PROPN
eurjchem-2340	362	61	h3o+	h3o+	PROPN
eurjchem-2340	362	62	h2o	h2o	PROPN
eurjchem-2340	362	63	1.369	1.369	NUM
eurjchem-2340	362	64	4	4	NUM
eurjchem-2340	362	65	1.347	1.347	NUM
eurjchem-2340	362	66	48	48	NUM
eurjchem-2340	362	67	hongchang	hongchang	PROPN
eurjchem-2340	362	68	shi	shi	PROPN
eurjchem-2340	362	69	/	/	SYM
eurjchem-2340	362	70	european	european	PROPN
eurjchem-2340	362	71	journal	journal	PROPN
eurjchem-2340	362	72	of	of	ADP
eurjchem-2340	362	73	chemistry	chemistry	NOUN
eurjchem-2340	362	74	14	14	NUM
eurjchem-2340	362	75	(	(	PUNCT
eurjchem-2340	362	76	1	1	NUM
eurjchem-2340	362	77	)	)	PUNCT
eurjchem-2340	362	78	(	(	PUNCT
eurjchem-2340	362	79	2023	2023	NUM
eurjchem-2340	362	80	)	)	PUNCT
eurjchem-2340	362	81	39	39	NUM
eurjchem-2340	362	82	-	-	SYM
eurjchem-2340	362	83	52	52	NUM
eurjchem-2340	362	84	2023	2023	NUM
eurjchem-2340	362	85	–	–	PUNCT
eurjchem-2340	362	86	european	european	ADJ
eurjchem-2340	362	87	journal	journal	NOUN
eurjchem-2340	362	88	of	of	ADP
eurjchem-2340	362	89	chemistry	chemistry	NOUN
eurjchem-2340	362	90	–	–	PUNCT
eurjchem-2340	362	91	cc	cc	NOUN
eurjchem-2340	362	92	by	by	ADP
eurjchem-2340	362	93	nc	nc	PROPN
eurjchem-2340	362	94	–	–	PUNCT
eurjchem-2340	362	95	doi	doi	NOUN
eurjchem-2340	362	96	:	:	PUNCT
eurjchem-2340	362	97	10.5155	10.5155	NUM
eurjchem-2340	362	98	/	/	SYM
eurjchem-2340	362	99	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	362	100	-	-	ADJ
eurjchem-2340	362	101	52.2340	52.2340	NUM
eurjchem-2340	362	102	table	table	NOUN
eurjchem-2340	362	103	1	1	NUM
eurjchem-2340	362	104	.	.	PUNCT
eurjchem-2340	363	1	the	the	DET
eurjchem-2340	363	2	optimized	optimize	VERB
eurjchem-2340	363	3	initial	initial	ADJ
eurjchem-2340	363	4	energy	energy	NOUN
eurjchem-2340	363	5	ei	ei	NOUN
eurjchem-2340	363	6	,	,	PUNCT
eurjchem-2340	363	7	the	the	DET
eurjchem-2340	363	8	ts	ts	ADP
eurjchem-2340	363	9	energy	energy	NOUN
eurjchem-2340	363	10	e1	e1	PROPN
eurjchem-2340	363	11	*	*	PUNCT
eurjchem-2340	363	12	,	,	PUNCT
eurjchem-2340	363	13	the	the	DET
eurjchem-2340	363	14	optimized	optimize	VERB
eurjchem-2340	363	15	σ	σ	PROPN
eurjchem-2340	363	16	-	-	PUNCT
eurjchem-2340	363	17	complex	complex	ADJ
eurjchem-2340	363	18	energy	energy	NOUN
eurjchem-2340	363	19	eσ	eσ	NOUN
eurjchem-2340	363	20	,	,	PUNCT
eurjchem-2340	363	21	activation	activation	NOUN
eurjchem-2340	363	22	barrier	barrier	NOUN
eurjchem-2340	363	23	δe	δe	NOUN
eurjchem-2340	363	24	*	*	PUNCT
eurjchem-2340	363	25	,	,	PUNCT
eurjchem-2340	363	26	reverse	reverse	ADJ
eurjchem-2340	363	27	barrier	barrier	NOUN
eurjchem-2340	363	28	δer	δer	PROPN
eurjchem-2340	363	29	*	*	PUNCT
eurjchem-2340	363	30	and	and	CCONJ
eurjchem-2340	363	31	the	the	DET
eurjchem-2340	363	32	reaction	reaction	NOUN
eurjchem-2340	363	33	heat	heat	NOUN
eurjchem-2340	363	34	δhσ	δhσ	NOUN
eurjchem-2340	363	35	of	of	ADP
eurjchem-2340	363	36	generating	generate	VERB
eurjchem-2340	363	37	σ	σ	NOUN
eurjchem-2340	363	38	-	-	PUNCT
eurjchem-2340	363	39	complex	complex	NOUN
eurjchem-2340	363	40	in	in	ADP
eurjchem-2340	363	41	hconh2	hconh2	NOUN
eurjchem-2340	363	42	obtained	obtain	VERB
eurjchem-2340	363	43	by	by	ADP
eurjchem-2340	363	44	dft	dft	PROPN
eurjchem-2340	363	45	calculation	calculation	NOUN
eurjchem-2340	363	46	at	at	ADP
eurjchem-2340	363	47	the	the	DET
eurjchem-2340	363	48	lc	lc	NOUN
eurjchem-2340	363	49	-	-	PUNCT
eurjchem-2340	363	50	whpbe	whpbe	PROPN
eurjchem-2340	363	51	,	,	PUNCT
eurjchem-2340	363	52	m06	m06	NOUN
eurjchem-2340	363	53	-	-	PUNCT
eurjchem-2340	363	54	2x	2x	NUM
eurjchem-2340	363	55	,	,	PUNCT
eurjchem-2340	363	56	m05	m05	NOUN
eurjchem-2340	363	57	-	-	PUNCT
eurjchem-2340	363	58	2x/6	2x/6	NUM
eurjchem-2340	363	59	-	-	PUNCT
eurjchem-2340	363	60	311++g(d	311++g(d	PROPN
eurjchem-2340	363	61	,	,	PUNCT
eurjchem-2340	363	62	p	p	NOUN
eurjchem-2340	363	63	)	)	PUNCT
eurjchem-2340	363	64	level	level	NOUN
eurjchem-2340	363	65	.	.	PUNCT
eurjchem-2340	364	1	dft	dft	PROPN
eurjchem-2340	364	2	method	method	PROPN
eurjchem-2340	364	3	e1	e1	PROPN
eurjchem-2340	364	4	(	(	PUNCT
eurjchem-2340	364	5	a.u	a.u	PROPN
eurjchem-2340	364	6	.	.	PROPN
eurjchem-2340	364	7	)	)	PUNCT
eurjchem-2340	365	1	e1	e1	PROPN
eurjchem-2340	365	2	*	*	PUNCT
eurjchem-2340	365	3	(	(	PUNCT
eurjchem-2340	365	4	a.u	a.u	PROPN
eurjchem-2340	365	5	.	.	PUNCT
eurjchem-2340	365	6	)	)	PUNCT
eurjchem-2340	366	1	eσ	eσ	INTJ
eurjchem-2340	366	2	(	(	PUNCT
eurjchem-2340	366	3	a.u	a.u	PROPN
eurjchem-2340	366	4	.	.	PROPN
eurjchem-2340	366	5	)	)	PUNCT
eurjchem-2340	367	1	δe	δe	PROPN
eurjchem-2340	367	2	*	*	PUNCT
eurjchem-2340	367	3	δer	δer	PROPN
eurjchem-2340	367	4	*	*	X
eurjchem-2340	367	5	δhσ	δhσ	NOUN
eurjchem-2340	367	6	(	(	PUNCT
eurjchem-2340	367	7	kcal	kcal	NOUN
eurjchem-2340	367	8	/	/	SYM
eurjchem-2340	367	9	mol	mol	NOUN
eurjchem-2340	367	10	)	)	PUNCT
eurjchem-2340	367	11	lc	lc	PROPN
eurjchem-2340	367	12	-	-	PUNCT
eurjchem-2340	367	13	whpbe	whpbe	NOUN
eurjchem-2340	367	14	-436.701413	-436.701413	PROPN
eurjchem-2340	367	15	-436.690750	-436.690750	PUNCT
eurjchem-2340	368	1	-436.717861	-436.717861	NUM
eurjchem-2340	368	2	6.7	6.7	NUM
eurjchem-2340	368	3	17.0	17.0	NUM
eurjchem-2340	368	4	-10.3	-10.3	NUM
eurjchem-2340	368	5	m06	m06	NOUN
eurjchem-2340	368	6	-	-	PUNCT
eurjchem-2340	368	7	2x	2x	NUM
eurjchem-2340	368	8	-436.820069	-436.820069	NOUN
eurjchem-2340	368	9	-436.815555	-436.815555	NUM
eurjchem-2340	368	10	-436.838644	-436.838644	NOUN
eurjchem-2340	368	11	2.8	2.8	NUM
eurjchem-2340	368	12	14.5	14.5	NUM
eurjchem-2340	368	13	-11.7	-11.7	ADV
eurjchem-2340	368	14	m05	m05	PROPN
eurjchem-2340	368	15	-	-	PUNCT
eurjchem-2340	368	16	2x	2x	NUM
eurjchem-2340	368	17	-436.937376	-436.937376	NOUN
eurjchem-2340	368	18	-436.935834	-436.935834	NUM
eurjchem-2340	368	19	-436.959364	-436.959364	NUM
eurjchem-2340	368	20	1.1	1.1	NUM
eurjchem-2340	368	21	14.8	14.8	NUM
eurjchem-2340	368	22	-13.8	-13.8	NOUN
eurjchem-2340	368	23	homo	homo	NOUN
eurjchem-2340	368	24	c6h6	c6h6	VERB
eurjchem-2340	368	25	+	+	CCONJ
eurjchem-2340	368	26	no2	no2	NOUN
eurjchem-2340	368	27	+	+	CCONJ
eurjchem-2340	368	28	optimized	optimize	VERB
eurjchem-2340	368	29	initial	initial	ADJ
eurjchem-2340	368	30	structure	structure	NOUN
eurjchem-2340	368	31	ehomo	ehomo	NOUN
eurjchem-2340	368	32	=	=	SYM
eurjchem-2340	368	33	-0.378236	-0.378236	PROPN
eurjchem-2340	369	1	a.u	a.u	PROPN
eurjchem-2340	369	2	.	.	PROPN
eurjchem-2340	369	3	e1	e1	PROPN
eurjchem-2340	369	4	=	=	SYM
eurjchem-2340	370	1	-436.701413	-436.701413	PROPN
eurjchem-2340	370	2	a.u	a.u	PROPN
eurjchem-2340	370	3	.	.	PROPN
eurjchem-2340	371	1	homo-1	homo-1	PROPN
eurjchem-2340	371	2	c6h6	c6h6	VERB
eurjchem-2340	371	3	+	+	CCONJ
eurjchem-2340	371	4	no2	no2	NOUN
eurjchem-2340	371	5	+	+	CCONJ
eurjchem-2340	371	6	optimized	optimize	VERB
eurjchem-2340	371	7	initial	initial	ADJ
eurjchem-2340	371	8	structure	structure	NOUN
eurjchem-2340	371	9	ehomo-1	ehomo-1	PROPN
eurjchem-2340	371	10	=	=	SYM
eurjchem-2340	371	11	-0.379370	-0.379370	PROPN
eurjchem-2340	371	12	a.u	a.u	PROPN
eurjchem-2340	371	13	.	.	PROPN
eurjchem-2340	371	14	e1	e1	PROPN
eurjchem-2340	371	15	=	=	SYM
eurjchem-2340	372	1	-436.701413	-436.701413	PROPN
eurjchem-2340	372	2	a.u	a.u	PROPN
eurjchem-2340	372	3	.	.	NOUN
eurjchem-2340	372	4	1	1	NUM
eurjchem-2340	372	5	2	2	NUM
eurjchem-2340	372	6	lumo	lumo	NOUN
eurjchem-2340	372	7	c6h6	c6h6	VERB
eurjchem-2340	372	8	+	+	CCONJ
eurjchem-2340	373	1	no2	no2	NOUN
eurjchem-2340	373	2	+	+	CCONJ
eurjchem-2340	373	3	optimized	optimize	VERB
eurjchem-2340	373	4	initial	initial	ADJ
eurjchem-2340	373	5	structure	structure	NOUN
eurjchem-2340	373	6	elumo=	elumo=	NUM
eurjchem-2340	373	7	-0.078832	-0.078832	NOUN
eurjchem-2340	373	8	a.u	a.u	PROPN
eurjchem-2340	373	9	.	.	PROPN
eurjchem-2340	373	10	e1	e1	PROPN
eurjchem-2340	373	11	=	=	SYM
eurjchem-2340	374	1	-436.7011413	-436.7011413	PROPN
eurjchem-2340	374	2	a.u	a.u	PROPN
eurjchem-2340	374	3	.	.	PROPN
eurjchem-2340	374	4	ts	ts	PROPN
eurjchem-2340	374	5	,	,	PUNCT
eurjchem-2340	374	6	homo	homo	NOUN
eurjchem-2340	374	7	c6h6	c6h6	VERB
eurjchem-2340	374	8	+	+	CCONJ
eurjchem-2340	374	9	no2	no2	NOUN
eurjchem-2340	374	10	+	+	CCONJ
eurjchem-2340	374	11	optimized	optimize	VERB
eurjchem-2340	374	12	initial	initial	ADJ
eurjchem-2340	374	13	structure	structure	NOUN
eurjchem-2340	374	14	ehomo=	ehomo=	NUM
eurjchem-2340	374	15	-0.410595	-0.410595	NOUN
eurjchem-2340	374	16	a.u	a.u	PROPN
eurjchem-2340	374	17	.	.	PROPN
eurjchem-2340	375	1	e1	e1	PROPN
eurjchem-2340	375	2	=	=	SYM
eurjchem-2340	375	3	-436.690750	-436.690750	PUNCT
eurjchem-2340	375	4	a.u	a.u	PROPN
eurjchem-2340	375	5	.	.	NOUN
eurjchem-2340	375	6	3	3	NUM
eurjchem-2340	375	7	4	4	NUM
eurjchem-2340	375	8	ts	t	NOUN
eurjchem-2340	375	9	,	,	PUNCT
eurjchem-2340	375	10	homo-1	homo-1	PROPN
eurjchem-2340	375	11	c6h6	c6h6	VERB
eurjchem-2340	375	12	+	+	CCONJ
eurjchem-2340	375	13	no2	no2	NOUN
eurjchem-2340	375	14	+	+	CCONJ
eurjchem-2340	376	1	ehomo-1	ehomo-1	PROPN
eurjchem-2340	376	2	=	=	SYM
eurjchem-2340	376	3	-0.413096	-0.413096	ADJ
eurjchem-2340	376	4	a.u	a.u	PROPN
eurjchem-2340	376	5	.	.	PUNCT
eurjchem-2340	376	6	e1	e1	PROPN
eurjchem-2340	376	7	=	=	SYM
eurjchem-2340	376	8	-436.690750	-436.690750	PUNCT
eurjchem-2340	376	9	a.u	a.u	PROPN
eurjchem-2340	376	10	.	.	PROPN
eurjchem-2340	376	11	homo-1	homo-1	PROPN
eurjchem-2340	376	12	σ	σ	PROPN
eurjchem-2340	376	13	-	-	PUNCT
eurjchem-2340	376	14	complex	complex	ADJ
eurjchem-2340	376	15	c6h6	c6h6	NOUN
eurjchem-2340	376	16	-	-	PUNCT
eurjchem-2340	376	17	no2	no2	NOUN
eurjchem-2340	376	18	+	+	CCONJ
eurjchem-2340	376	19	optimized	optimize	VERB
eurjchem-2340	376	20	product	product	NOUN
eurjchem-2340	376	21	structure	structure	NOUN
eurjchem-2340	376	22	eσ	eσ	ADP
eurjchem-2340	376	23	=	=	PUNCT
eurjchem-2340	376	24	-436.717861	-436.717861	PROPN
eurjchem-2340	376	25	a.u	a.u	PROPN
eurjchem-2340	376	26	.	.	NOUN
eurjchem-2340	376	27	5	5	NUM
eurjchem-2340	376	28	6	6	NUM
eurjchem-2340	376	29	figure	figure	NOUN
eurjchem-2340	376	30	10	10	NUM
eurjchem-2340	376	31	.	.	PUNCT
eurjchem-2340	377	1	the	the	DET
eurjchem-2340	377	2	1	1	NUM
eurjchem-2340	377	3	,	,	PUNCT
eurjchem-2340	377	4	2	2	NUM
eurjchem-2340	377	5	and	and	CCONJ
eurjchem-2340	377	6	3	3	NUM
eurjchem-2340	377	7	are	be	AUX
eurjchem-2340	377	8	the	the	DET
eurjchem-2340	377	9	optimized	optimize	VERB
eurjchem-2340	377	10	initial	initial	ADJ
eurjchem-2340	377	11	structure	structure	NOUN
eurjchem-2340	377	12	with	with	ADP
eurjchem-2340	377	13	homo	homo	NOUN
eurjchem-2340	377	14	,	,	PUNCT
eurjchem-2340	377	15	homo-1	homo-1	PROPN
eurjchem-2340	377	16	and	and	CCONJ
eurjchem-2340	377	17	lumo	lumo	NOUN
eurjchem-2340	377	18	,	,	PUNCT
eurjchem-2340	377	19	and	and	CCONJ
eurjchem-2340	377	20	system	system	NOUN
eurjchem-2340	377	21	energy	energy	NOUN
eurjchem-2340	377	22	e1	e1	NOUN
eurjchem-2340	377	23	;	;	PUNCT
eurjchem-2340	377	24	4	4	NUM
eurjchem-2340	377	25	and	and	CCONJ
eurjchem-2340	377	26	5	5	NUM
eurjchem-2340	377	27	are	be	AUX
eurjchem-2340	377	28	the	the	DET
eurjchem-2340	377	29	transition	transition	NOUN
eurjchem-2340	377	30	state	state	NOUN
eurjchem-2340	377	31	ts	ts	ADP
eurjchem-2340	377	32	structure	structure	NOUN
eurjchem-2340	377	33	with	with	ADP
eurjchem-2340	377	34	homo	homo	NOUN
eurjchem-2340	377	35	,	,	PUNCT
eurjchem-2340	377	36	homo-1	homo-1	PROPN
eurjchem-2340	377	37	images	image	NOUN
eurjchem-2340	377	38	and	and	CCONJ
eurjchem-2340	377	39	energy	energy	NOUN
eurjchem-2340	377	40	e1	e1	NOUN
eurjchem-2340	377	41	*	*	PROPN
eurjchem-2340	377	42	.	.	PROPN
eurjchem-2340	378	1	6	6	NUM
eurjchem-2340	378	2	is	be	AUX
eurjchem-2340	378	3	an	an	DET
eurjchem-2340	378	4	optimized	optimize	VERB
eurjchem-2340	378	5	product	product	NOUN
eurjchem-2340	378	6	structure	structure	NOUN
eurjchem-2340	378	7	with	with	ADP
eurjchem-2340	378	8	homo-1	homo-1	PROPN
eurjchem-2340	378	9	and	and	CCONJ
eurjchem-2340	378	10	energy	energy	NOUN
eurjchem-2340	378	11	eσ	eσ	NOUN
eurjchem-2340	378	12	.	.	PROPN
eurjchem-2340	378	13	orbital	orbital	ADJ
eurjchem-2340	378	14	iso	iso	NOUN
eurjchem-2340	378	15	-	-	PUNCT
eurjchem-2340	378	16	contour	contour	NOUN
eurjchem-2340	378	17	=	=	NOUN
eurjchem-2340	378	18	0.04	0.04	NUM
eurjchem-2340	378	19	.	.	PUNCT
eurjchem-2340	379	1	the	the	DET
eurjchem-2340	379	2	bond	bond	NOUN
eurjchem-2340	379	3	distance	distance	NOUN
eurjchem-2340	379	4	is	be	AUX
eurjchem-2340	379	5	in	in	ADP
eurjchem-2340	379	6	aå	aå	ADV
eurjchem-2340	379	7	.	.	PUNCT
eurjchem-2340	380	1	angle	angle	NOUN
eurjchem-2340	380	2	is	be	AUX
eurjchem-2340	380	3	in	in	ADP
eurjchem-2340	380	4	degree	degree	NOUN
eurjchem-2340	380	5	.	.	PUNCT
eurjchem-2340	381	1	the	the	DET
eurjchem-2340	381	2	solvent	solvent	NOUN
eurjchem-2340	381	3	is	be	AUX
eurjchem-2340	381	4	hconh2	hconh2	NOUN
eurjchem-2340	381	5	.	.	PUNCT
eurjchem-2340	382	1	the	the	DET
eurjchem-2340	382	2	atom	atom	NOUN
eurjchem-2340	382	3	coordinate	coordinate	NOUN
eurjchem-2340	382	4	tables	table	NOUN
eurjchem-2340	382	5	of	of	ADP
eurjchem-2340	382	6	structures	structure	NOUN
eurjchem-2340	382	7	1	1	NUM
eurjchem-2340	382	8	-	-	SYM
eurjchem-2340	382	9	6	6	NUM
eurjchem-2340	382	10	see	see	VERB
eurjchem-2340	382	11	the	the	DET
eurjchem-2340	382	12	supplementary	supplementary	ADJ
eurjchem-2340	382	13	material	material	NOUN
eurjchem-2340	382	14	,	,	PUNCT
eurjchem-2340	382	15	s5	s5	PROPN
eurjchem-2340	382	16	.	.	PUNCT
eurjchem-2340	383	1	it	it	PRON
eurjchem-2340	383	2	is	be	AUX
eurjchem-2340	383	3	reasonable	reasonable	ADJ
eurjchem-2340	383	4	that	that	SCONJ
eurjchem-2340	383	5	toluene	toluene	NOUN
eurjchem-2340	383	6	has	have	VERB
eurjchem-2340	383	7	a	a	DET
eurjchem-2340	383	8	lower	low	ADJ
eurjchem-2340	383	9	barrier	barrier	NOUN
eurjchem-2340	383	10	of	of	ADP
eurjchem-2340	383	11	generating	generate	VERB
eurjchem-2340	383	12	σ	σ	NOUN
eurjchem-2340	383	13	-	-	PUNCT
eurjchem-2340	383	14	complex	complex	NOUN
eurjchem-2340	383	15	than	than	ADP
eurjchem-2340	383	16	benzene	benzene	NOUN
eurjchem-2340	383	17	,	,	PUNCT
eurjchem-2340	383	18	because	because	SCONJ
eurjchem-2340	383	19	toluene	toluene	NOUN
eurjchem-2340	383	20	has	have	VERB
eurjchem-2340	383	21	a	a	DET
eurjchem-2340	383	22	higher	high	ADJ
eurjchem-2340	383	23	reactivity	reactivity	NOUN
eurjchem-2340	383	24	than	than	ADP
eurjchem-2340	383	25	benzene	benzene	NOUN
eurjchem-2340	383	26	.	.	PUNCT
eurjchem-2340	384	1	the	the	DET
eurjchem-2340	384	2	6	6	NUM
eurjchem-2340	384	3	is	be	AUX
eurjchem-2340	384	4	the	the	DET
eurjchem-2340	384	5	optimized	optimize	VERB
eurjchem-2340	384	6	product	product	NOUN
eurjchem-2340	384	7	structure	structure	NOUN
eurjchem-2340	384	8	with	with	ADP
eurjchem-2340	384	9	the	the	DET
eurjchem-2340	384	10	homo-1	homo-1	PROPN
eurjchem-2340	384	11	image	image	NOUN
eurjchem-2340	384	12	and	and	CCONJ
eurjchem-2340	384	13	energy	energy	NOUN
eurjchem-2340	384	14	eσ	eσ	NOUN
eurjchem-2340	384	15	(	(	PUNCT
eurjchem-2340	384	16	figure	figure	NOUN
eurjchem-2340	384	17	10	10	NUM
eurjchem-2340	384	18	)	)	PUNCT
eurjchem-2340	384	19	.	.	PUNCT
eurjchem-2340	385	1	the	the	DET
eurjchem-2340	385	2	σ	σ	NOUN
eurjchem-2340	385	3	-	-	PUNCT
eurjchem-2340	385	4	complex	complex	NOUN
eurjchem-2340	385	5	of	of	ADP
eurjchem-2340	385	6	c6h6	c6h6	NOUN
eurjchem-2340	385	7	+	+	CCONJ
eurjchem-2340	385	8	no2	no2	NOUN
eurjchem-2340	385	9	+	+	CCONJ
eurjchem-2340	385	10	has	have	AUX
eurjchem-2340	385	11	been	be	AUX
eurjchem-2340	385	12	generated	generate	VERB
eurjchem-2340	385	13	.	.	PUNCT
eurjchem-2340	386	1	the	the	DET
eurjchem-2340	386	2	σ	σ	PROPN
eurjchem-2340	386	3	-	-	PUNCT
eurjchem-2340	386	4	c	c	NOUN
eurjchem-2340	386	5	-	-	PUNCT
eurjchem-2340	386	6	no2	no2	NOUN
eurjchem-2340	386	7	+	+	CCONJ
eurjchem-2340	386	8	bond	bond	NOUN
eurjchem-2340	386	9	is	be	AUX
eurjchem-2340	386	10	1.517	1.517	NUM
eurjchem-2340	386	11	å	å	NOUN
eurjchem-2340	386	12	.	.	PUNCT
eurjchem-2340	387	1	at	at	ADP
eurjchem-2340	387	2	this	this	DET
eurjchem-2340	387	3	time	time	NOUN
eurjchem-2340	387	4	,	,	PUNCT
eurjchem-2340	387	5	almost	almost	ADV
eurjchem-2340	387	6	all	all	PRON
eurjchem-2340	387	7	homo-1	homo-1	PROPN
eurjchem-2340	387	8	electrons	electron	NOUN
eurjchem-2340	387	9	have	have	AUX
eurjchem-2340	387	10	transferred	transfer	VERB
eurjchem-2340	387	11	to	to	ADP
eurjchem-2340	387	12	the	the	DET
eurjchem-2340	387	13	σ	σ	PROPN
eurjchem-2340	387	14	-	-	PUNCT
eurjchem-2340	387	15	c	c	PROPN
eurjchem-2340	387	16	-	-	PUNCT
eurjchem-2340	387	17	no2	no2	NOUN
eurjchem-2340	387	18	area	area	NOUN
eurjchem-2340	387	19	.	.	PUNCT
eurjchem-2340	388	1	this	this	DET
eurjchem-2340	388	2	further	further	ADJ
eurjchem-2340	388	3	shows	show	VERB
eurjchem-2340	388	4	that	that	SCONJ
eurjchem-2340	388	5	the	the	DET
eurjchem-2340	388	6	essence	essence	NOUN
eurjchem-2340	388	7	of	of	ADP
eurjchem-2340	388	8	the	the	DET
eurjchem-2340	388	9	electrophilic	electrophilic	ADJ
eurjchem-2340	388	10	addition	addition	NOUN
eurjchem-2340	388	11	is	be	AUX
eurjchem-2340	388	12	the	the	DET
eurjchem-2340	388	13	transfer	transfer	NOUN
eurjchem-2340	388	14	of	of	ADP
eurjchem-2340	388	15	homo-1	homo-1	PROPN
eurjchem-2340	388	16	electrons	electron	NOUN
eurjchem-2340	388	17	of	of	ADP
eurjchem-2340	388	18	c6h6	c6h6	NOUN
eurjchem-2340	388	19	to	to	ADP
eurjchem-2340	388	20	lumo	lumo	NOUN
eurjchem-2340	388	21	of	of	ADP
eurjchem-2340	388	22	no2	no2	NOUN
eurjchem-2340	388	23	+	+	PROPN
eurjchem-2340	388	24	.	.	PROPN
eurjchem-2340	388	25	from	from	ADP
eurjchem-2340	388	26	2	2	NUM
eurjchem-2340	388	27	and	and	CCONJ
eurjchem-2340	388	28	6	6	NUM
eurjchem-2340	388	29	,	,	PUNCT
eurjchem-2340	388	30	the	the	DET
eurjchem-2340	388	31	reaction	reaction	NOUN
eurjchem-2340	388	32	heat	heat	NOUN
eurjchem-2340	388	33	is	be	AUX
eurjchem-2340	388	34	δhσ	δhσ	NOUN
eurjchem-2340	388	35	=	=	SYM
eurjchem-2340	388	36	eσ	eσ	ADJ
eurjchem-2340	388	37	–	–	PUNCT
eurjchem-2340	388	38	e1	e1	NOUN
eurjchem-2340	388	39	=	=	NOUN
eurjchem-2340	388	40	0.016448	0.016448	NUM
eurjchem-2340	388	41	a.u	a.u	NOUN
eurjchem-2340	388	42	.	.	PUNCT
eurjchem-2340	388	43	=	=	NOUN
eurjchem-2340	389	1	-10.3	-10.3	NUM
eurjchem-2340	389	2	kcal	kcal	PROPN
eurjchem-2340	389	3	/	/	SYM
eurjchem-2340	389	4	mol	mol	PROPN
eurjchem-2340	389	5	,	,	PUNCT
eurjchem-2340	389	6	showing	show	VERB
eurjchem-2340	389	7	that	that	SCONJ
eurjchem-2340	389	8	the	the	DET
eurjchem-2340	389	9	σ	σ	NOUN
eurjchem-2340	389	10	-	-	PUNCT
eurjchem-2340	389	11	complex	complex	NOUN
eurjchem-2340	389	12	is	be	AUX
eurjchem-2340	389	13	a	a	DET
eurjchem-2340	389	14	stable	stable	ADJ
eurjchem-2340	389	15	intermediate	intermediate	ADJ
eurjchem-2340	389	16	(	(	PUNCT
eurjchem-2340	389	17	figure	figure	NOUN
eurjchem-2340	389	18	10	10	NUM
eurjchem-2340	389	19	)	)	PUNCT
eurjchem-2340	389	20	.	.	PUNCT
eurjchem-2340	390	1	since	since	SCONJ
eurjchem-2340	390	2	the	the	DET
eurjchem-2340	390	3	electrophilic	electrophilic	ADJ
eurjchem-2340	390	4	addition	addition	NOUN
eurjchem-2340	390	5	of	of	ADP
eurjchem-2340	390	6	no2	no2	NOUN
eurjchem-2340	390	7	+	+	CCONJ
eurjchem-2340	390	8	+	+	CCONJ
eurjchem-2340	390	9	c6h6	c6h6	VERB
eurjchem-2340	390	10	follows	follow	VERB
eurjchem-2340	390	11	the	the	DET
eurjchem-2340	390	12	transition	transition	NOUN
eurjchem-2340	390	13	state	state	NOUN
eurjchem-2340	390	14	theory	theory	NOUN
eurjchem-2340	390	15	,	,	PUNCT
eurjchem-2340	390	16	there	there	PRON
eurjchem-2340	390	17	is	be	VERB
eurjchem-2340	390	18	an	an	DET
eurjchem-2340	390	19	inverse	inverse	NOUN
eurjchem-2340	390	20	barrier	barrier	NOUN
eurjchem-2340	390	21	δer	δer	PROPN
eurjchem-2340	390	22	*	*	PUNCT
eurjchem-2340	390	23	for	for	ADP
eurjchem-2340	390	24	the	the	DET
eurjchem-2340	390	25	addition	addition	NOUN
eurjchem-2340	390	26	.	.	PUNCT
eurjchem-2340	391	1	c6h6	c6h6	VERB
eurjchem-2340	391	2	3.288	3.288	NUM
eurjchem-2340	391	3	o	o	NOUN
eurjchem-2340	391	4	o	o	X
eurjchem-2340	391	5	no2	no2	NOUN
eurjchem-2340	391	6	+	+	CCONJ
eurjchem-2340	391	7	n	n	NUM
eurjchem-2340	391	8	3.282	3.282	NUM
eurjchem-2340	391	9	c6h6	c6h6	VERB
eurjchem-2340	391	10	3.288	3.288	NUM
eurjchem-2340	391	11	no2	no2	NOUN
eurjchem-2340	391	12	+	+	CCONJ
eurjchem-2340	391	13	n	n	NUM
eurjchem-2340	391	14	3.282	3.282	NUM
eurjchem-2340	391	15	+	+	NUM
eurjchem-2340	391	16	*	*	PUNCT
eurjchem-2340	391	17	*	*	PUNCT
eurjchem-2340	391	18	c6h6	c6h6	VERB
eurjchem-2340	391	19	3.288	3.288	NUM
eurjchem-2340	391	20	no2	no2	NOUN
eurjchem-2340	391	21	+	+	CCONJ
eurjchem-2340	391	22	n	n	CCONJ
eurjchem-2340	391	23	3.282	3.282	NUM
eurjchem-2340	391	24	+	+	PUNCT
eurjchem-2340	391	25	*	*	PUNCT
eurjchem-2340	391	26	*	*	PUNCT
eurjchem-2340	391	27	c6h6	c6h6	NOUN
eurjchem-2340	391	28	no2	no2	NOUN
eurjchem-2340	391	29	+	+	CCONJ
eurjchem-2340	391	30	n	n	PROPN
eurjchem-2340	391	31	2.261	2.261	NUM
eurjchem-2340	391	32	+	+	NUM
eurjchem-2340	391	33	148.6	148.6	NUM
eurjchem-2340	391	34	c6h6	c6h6	NOUN
eurjchem-2340	391	35	no2	no2	NOUN
eurjchem-2340	391	36	+	+	CCONJ
eurjchem-2340	391	37	n	n	PROPN
eurjchem-2340	391	38	2.261	2.261	NUM
eurjchem-2340	391	39	+	+	NUM
eurjchem-2340	391	40	148.6	148.6	NUM
eurjchem-2340	391	41	c6h6	c6h6	NOUN
eurjchem-2340	391	42	no2	no2	NOUN
eurjchem-2340	391	43	+	+	CCONJ
eurjchem-2340	391	44	no2	no2	NOUN
eurjchem-2340	391	45	+	+	CCONJ
eurjchem-2340	391	46	h	h	NOUN
eurjchem-2340	391	47	1.517	1.517	NUM
eurjchem-2340	391	48	1.116	1.116	NUM
eurjchem-2340	391	49	126.5	126.5	NUM
eurjchem-2340	391	50	hongchang	hongchang	PROPN
eurjchem-2340	391	51	shi	shi	PROPN
eurjchem-2340	391	52	/	/	SYM
eurjchem-2340	391	53	european	european	PROPN
eurjchem-2340	391	54	journal	journal	PROPN
eurjchem-2340	391	55	of	of	ADP
eurjchem-2340	391	56	chemistry	chemistry	NOUN
eurjchem-2340	391	57	14	14	NUM
eurjchem-2340	391	58	(	(	PUNCT
eurjchem-2340	391	59	1	1	NUM
eurjchem-2340	391	60	)	)	PUNCT
eurjchem-2340	391	61	(	(	PUNCT
eurjchem-2340	391	62	2023	2023	NUM
eurjchem-2340	391	63	)	)	PUNCT
eurjchem-2340	391	64	39	39	NUM
eurjchem-2340	391	65	-	-	SYM
eurjchem-2340	391	66	52	52	NUM
eurjchem-2340	391	67	49	49	NUM
eurjchem-2340	391	68	2023	2023	NUM
eurjchem-2340	391	69	–	–	PUNCT
eurjchem-2340	391	70	european	european	ADJ
eurjchem-2340	391	71	journal	journal	NOUN
eurjchem-2340	391	72	of	of	ADP
eurjchem-2340	391	73	chemistry	chemistry	NOUN
eurjchem-2340	391	74	–	–	PUNCT
eurjchem-2340	391	75	cc	cc	NOUN
eurjchem-2340	391	76	by	by	ADP
eurjchem-2340	391	77	nc	nc	PROPN
eurjchem-2340	391	78	–	–	PUNCT
eurjchem-2340	391	79	doi	doi	NOUN
eurjchem-2340	391	80	:	:	PUNCT
eurjchem-2340	391	81	10.5155	10.5155	NUM
eurjchem-2340	391	82	/	/	SYM
eurjchem-2340	391	83	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	391	84	-	-	ADJ
eurjchem-2340	391	85	52.2340	52.2340	NUM
eurjchem-2340	391	86	table	table	NOUN
eurjchem-2340	391	87	2	2	NUM
eurjchem-2340	391	88	.	.	PUNCT
eurjchem-2340	392	1	the	the	DET
eurjchem-2340	392	2	optimized	optimize	VERB
eurjchem-2340	392	3	initial	initial	ADJ
eurjchem-2340	392	4	structure	structure	NOUN
eurjchem-2340	392	5	energy	energy	NOUN
eurjchem-2340	392	6	e1	e1	PROPN
eurjchem-2340	392	7	,	,	PUNCT
eurjchem-2340	392	8	optimized	optimize	VERB
eurjchem-2340	392	9	product	product	NOUN
eurjchem-2340	392	10	structure	structure	NOUN
eurjchem-2340	392	11	energy	energy	NOUN
eurjchem-2340	392	12	ep	ep	PROPN
eurjchem-2340	392	13	,	,	PUNCT
eurjchem-2340	392	14	and	and	CCONJ
eurjchem-2340	392	15	released	release	VERB
eurjchem-2340	392	16	reaction	reaction	NOUN
eurjchem-2340	392	17	heat	heat	NOUN
eurjchem-2340	392	18	δhp	δhp	VERB
eurjchem-2340	392	19	of	of	ADP
eurjchem-2340	392	20	generating	generate	VERB
eurjchem-2340	392	21	final	final	ADJ
eurjchem-2340	392	22	products	product	NOUN
eurjchem-2340	392	23	of	of	ADP
eurjchem-2340	392	24	σ	σ	PROPN
eurjchem-2340	392	25	-	-	PUNCT
eurjchem-2340	392	26	c6h6no2	c6h6no2	PROPN
eurjchem-2340	392	27	+	+	ADJ
eurjchem-2340	392	28	+	+	NUM
eurjchem-2340	392	29	hso4	hso4	PROPN
eurjchem-2340	392	30	⎺	⎺	PROPN
eurjchem-2340	392	31	or	or	CCONJ
eurjchem-2340	392	32	+	+	NUM
eurjchem-2340	392	33	no3	no3	NOUN
eurjchem-2340	392	34	⎺	⎺	PROPN
eurjchem-2340	392	35	or	or	CCONJ
eurjchem-2340	392	36	+	+	NUM
eurjchem-2340	392	37	h2o	h2o	NOUN
eurjchem-2340	392	38	in	in	ADP
eurjchem-2340	392	39	hconh2	hconh2	PROPN
eurjchem-2340	392	40	.	.	PUNCT
eurjchem-2340	393	1	reaction	reaction	NOUN
eurjchem-2340	393	2	e1	e1	PROPN
eurjchem-2340	393	3	(	(	PUNCT
eurjchem-2340	393	4	a.u	a.u	PROPN
eurjchem-2340	393	5	.	.	PROPN
eurjchem-2340	393	6	)	)	PUNCT
eurjchem-2340	394	1	ep	ep	PROPN
eurjchem-2340	394	2	(	(	PUNCT
eurjchem-2340	394	3	a.u	a.u	PROPN
eurjchem-2340	394	4	.	.	PROPN
eurjchem-2340	394	5	)	)	PUNCT
eurjchem-2340	394	6	δhp	δhp	VERB
eurjchem-2340	394	7	(	(	PUNCT
eurjchem-2340	394	8	kcal	kcal	NOUN
eurjchem-2340	394	9	/	/	SYM
eurjchem-2340	394	10	mol	mol	NOUN
eurjchem-2340	394	11	)	)	PUNCT
eurjchem-2340	394	12	1	1	NUM
eurjchem-2340	394	13	→	→	SYM
eurjchem-2340	394	14	2	2	NUM
eurjchem-2340	394	15	σ	σ	NOUN
eurjchem-2340	394	16	-	-	PUNCT
eurjchem-2340	394	17	c6h6	c6h6	NOUN
eurjchem-2340	394	18	-	-	PUNCT
eurjchem-2340	394	19	no2	no2	NOUN
eurjchem-2340	394	20	+	+	CCONJ
eurjchem-2340	394	21	+	+	NUM
eurjchem-2340	394	22	hso4	hso4	PROPN
eurjchem-2340	394	23	⎺	⎺	PROPN
eurjchem-2340	394	24	→	→	SYM
eurjchem-2340	394	25	c6h5no2	c6h5no2	X
eurjchem-2340	394	26	+	+	CCONJ
eurjchem-2340	394	27	h2so4	h2so4	PROPN
eurjchem-2340	394	28	(	(	PUNCT
eurjchem-2340	394	29	figure	figure	NOUN
eurjchem-2340	394	30	11	11	NUM
eurjchem-2340	394	31	)	)	PUNCT
eurjchem-2340	394	32	-1136.310969	-1136.310969	PART
eurjchem-2340	395	1	-1136.380100	-1136.380100	ADP
eurjchem-2340	395	2	-43.4	-43.4	NOUN
eurjchem-2340	395	3	3	3	NUM
eurjchem-2340	395	4	→	→	SYM
eurjchem-2340	395	5	4	4	NUM
eurjchem-2340	395	6	σ	σ	NOUN
eurjchem-2340	395	7	-	-	PUNCT
eurjchem-2340	395	8	c6h6	c6h6	NOUN
eurjchem-2340	395	9	-	-	PUNCT
eurjchem-2340	395	10	no2	no2	NOUN
eurjchem-2340	395	11	+	+	CCONJ
eurjchem-2340	395	12	+	+	CCONJ
eurjchem-2340	395	13	no3	no3	X
eurjchem-2340	395	14	⎺	⎺	PROPN
eurjchem-2340	395	15	→	→	SYM
eurjchem-2340	395	16	c6h5no2	c6h5no2	X
eurjchem-2340	395	17	+	+	CCONJ
eurjchem-2340	395	18	hno3	hno3	ADJ
eurjchem-2340	395	19	(	(	PUNCT
eurjchem-2340	395	20	figure	figure	NOUN
eurjchem-2340	395	21	11	11	NUM
eurjchem-2340	395	22	)	)	PUNCT
eurjchem-2340	395	23	-717.088022	-717.088022	PROPN
eurjchem-2340	395	24	-717.167531	-717.167531	PROPN
eurjchem-2340	395	25	-49.9	-49.9	PROPN
eurjchem-2340	395	26	5	5	NUM
eurjchem-2340	395	27	→	→	SYM
eurjchem-2340	395	28	6	6	NUM
eurjchem-2340	395	29	σ	σ	NOUN
eurjchem-2340	395	30	-	-	PUNCT
eurjchem-2340	395	31	c6h6	c6h6	NOUN
eurjchem-2340	395	32	-	-	PUNCT
eurjchem-2340	395	33	no2	no2	NOUN
eurjchem-2340	395	34	+	+	CCONJ
eurjchem-2340	395	35	+	+	NUM
eurjchem-2340	395	36	h2o	h2o	NOUN
eurjchem-2340	395	37	→	→	SYM
eurjchem-2340	395	38	c6h5no2	c6h5no2	X
eurjchem-2340	395	39	+	+	X
eurjchem-2340	395	40	h3o+	h3o+	PROPN
eurjchem-2340	395	41	(	(	PUNCT
eurjchem-2340	395	42	figure	figure	NOUN
eurjchem-2340	395	43	11	11	NUM
eurjchem-2340	395	44	)	)	PUNCT
eurjchem-2340	395	45	-513.105180	-513.105180	NOUN
eurjchem-2340	395	46	-513.140748	-513.140748	NUM
eurjchem-2340	395	47	-22.3	-22.3	NOUN
eurjchem-2340	395	48	table	table	NOUN
eurjchem-2340	395	49	3	3	NUM
eurjchem-2340	395	50	.	.	SYM
eurjchem-2340	395	51	ea	ea	NUM
eurjchem-2340	395	52	,	,	PUNCT
eurjchem-2340	395	53	δhσ	δhσ	NOUN
eurjchem-2340	395	54	,	,	PUNCT
eurjchem-2340	395	55	and	and	CCONJ
eurjchem-2340	395	56	δhp	δhp	ADJ
eurjchem-2340	395	57	(	(	PUNCT
eurjchem-2340	395	58	here	here	ADV
eurjchem-2340	395	59	take	take	VERB
eurjchem-2340	395	60	the	the	DET
eurjchem-2340	395	61	integer	integer	NOUN
eurjchem-2340	395	62	according	accord	VERB
eurjchem-2340	395	63	to	to	ADP
eurjchem-2340	395	64	rounding	round	VERB
eurjchem-2340	395	65	after	after	ADP
eurjchem-2340	395	66	the	the	DET
eurjchem-2340	395	67	decimal	decimal	ADJ
eurjchem-2340	395	68	point	point	NOUN
eurjchem-2340	395	69	)	)	PUNCT
eurjchem-2340	395	70	and	and	CCONJ
eurjchem-2340	395	71	total	total	ADJ
eurjchem-2340	395	72	reaction	reaction	NOUN
eurjchem-2340	395	73	heat	heat	NOUN
eurjchem-2340	395	74	δh	δh	NOUN
eurjchem-2340	395	75	of	of	ADP
eurjchem-2340	395	76	benzene	benzene	NOUN
eurjchem-2340	395	77	nitration	nitration	NOUN
eurjchem-2340	395	78	obtained	obtain	VERB
eurjchem-2340	395	79	by	by	ADP
eurjchem-2340	395	80	dft	dft	PROPN
eurjchem-2340	395	81	calculation	calculation	NOUN
eurjchem-2340	395	82	at	at	ADP
eurjchem-2340	395	83	the	the	DET
eurjchem-2340	395	84	lc	lc	PROPN
eurjchem-2340	395	85	-	-	PUNCT
eurjchem-2340	395	86	whpbe/6	whpbe/6	PROPN
eurjchem-2340	395	87	-	-	PUNCT
eurjchem-2340	395	88	311++g(d	311++g(d	PROPN
eurjchem-2340	395	89	,	,	PUNCT
eurjchem-2340	395	90	p	p	NOUN
eurjchem-2340	395	91	)	)	PUNCT
eurjchem-2340	395	92	level	level	NOUN
eurjchem-2340	395	93	.	.	PUNCT
eurjchem-2340	396	1	hconh2	hconh2	NOUN
eurjchem-2340	396	2	as	as	ADP
eurjchem-2340	396	3	solvent	solvent	NOUN
eurjchem-2340	396	4	.	.	PUNCT
eurjchem-2340	397	1	nitration	nitration	NOUN
eurjchem-2340	397	2	solvent	solvent	PROPN
eurjchem-2340	397	3	ea	ea	PROPN
eurjchem-2340	397	4	δhσ	δhσ	PROPN
eurjchem-2340	397	5	δhp	δhp	ADJ
eurjchem-2340	397	6	δh	δh	NOUN
eurjchem-2340	397	7	(	(	PUNCT
eurjchem-2340	397	8	kcal	kcal	ADJ
eurjchem-2340	397	9	/	/	SYM
eurjchem-2340	397	10	mole	mole	NOUN
eurjchem-2340	397	11	)	)	PUNCT
eurjchem-2340	397	12	mixed	mixed	ADJ
eurjchem-2340	397	13	acid	acid	NOUN
eurjchem-2340	397	14	18	18	NUM
eurjchem-2340	397	15	-10	-10	PUNCT
eurjchem-2340	397	16	-43	-43	SYM
eurjchem-2340	397	17	-35	-35	NOUN
eurjchem-2340	397	18	nitric	nitric	ADJ
eurjchem-2340	397	19	acid	acid	NOUN
eurjchem-2340	397	20	22	22	NUM
eurjchem-2340	397	21	-10	-10	PUNCT
eurjchem-2340	397	22	-50	-50	PUNCT
eurjchem-2340	398	1	-38	-38	PUNCT
eurjchem-2340	398	2	from	from	ADP
eurjchem-2340	398	3	5	5	NUM
eurjchem-2340	398	4	and	and	CCONJ
eurjchem-2340	398	5	6	6	NUM
eurjchem-2340	398	6	,	,	PUNCT
eurjchem-2340	398	7	δer	δer	PROPN
eurjchem-2340	398	8	*	*	PUNCT
eurjchem-2340	398	9	=	=	SYM
eurjchem-2340	398	10	0.027111	0.027111	NUM
eurjchem-2340	398	11	a.u	a.u	NOUN
eurjchem-2340	398	12	.	.	PUNCT
eurjchem-2340	399	1	=	=	NOUN
eurjchem-2340	399	2	17.0	17.0	NUM
eurjchem-2340	399	3	kcal	kcal	NOUN
eurjchem-2340	399	4	/	/	SYM
eurjchem-2340	399	5	mol	mol	PROPN
eurjchem-2340	399	6	(	(	PUNCT
eurjchem-2340	399	7	figure	figure	NOUN
eurjchem-2340	399	8	10	10	NUM
eurjchem-2340	399	9	)	)	PUNCT
eurjchem-2340	399	10	.	.	PUNCT
eurjchem-2340	400	1	sheats	sheat	NOUN
eurjchem-2340	400	2	[	[	X
eurjchem-2340	400	3	22	22	NUM
eurjchem-2340	400	4	]	]	PUNCT
eurjchem-2340	400	5	gave	give	VERB
eurjchem-2340	400	6	the	the	DET
eurjchem-2340	400	7	reverse	reverse	ADJ
eurjchem-2340	400	8	activation	activation	NOUN
eurjchem-2340	400	9	energy	energy	NOUN
eurjchem-2340	400	10	of	of	ADP
eurjchem-2340	400	11	toluene	toluene	NOUN
eurjchem-2340	400	12	generating	generate	VERB
eurjchem-2340	400	13	no2	no2	NOUN
eurjchem-2340	400	14	+	+	CCONJ
eurjchem-2340	400	15	to	to	PART
eurjchem-2340	400	16	be	be	AUX
eurjchem-2340	400	17	10.5	10.5	NUM
eurjchem-2340	400	18	or	or	CCONJ
eurjchem-2340	400	19	12.0±4.0	12.0±4.0	NUM
eurjchem-2340	400	20	kcal	kcal	NOUN
eurjchem-2340	400	21	/	/	SYM
eurjchem-2340	400	22	mol	mol	PROPN
eurjchem-2340	400	23	.	.	PUNCT
eurjchem-2340	401	1	the	the	DET
eurjchem-2340	401	2	barrier	barrier	NOUN
eurjchem-2340	401	3	is	be	AUX
eurjchem-2340	401	4	consistent	consistent	ADJ
eurjchem-2340	401	5	with	with	ADP
eurjchem-2340	401	6	the	the	DET
eurjchem-2340	401	7	inverse	inverse	NOUN
eurjchem-2340	401	8	barrier	barrier	NOUN
eurjchem-2340	401	9	17.0	17.0	NUM
eurjchem-2340	401	10	kcal	kcal	NOUN
eurjchem-2340	401	11	/	/	SYM
eurjchem-2340	401	12	mol	mol	NOUN
eurjchem-2340	401	13	for	for	ADP
eurjchem-2340	401	14	c6h6	c6h6	NOUN
eurjchem-2340	401	15	+	+	CCONJ
eurjchem-2340	401	16	no2	no2	NOUN
eurjchem-2340	401	17	+	+	PROPN
eurjchem-2340	401	18	.	.	PUNCT
eurjchem-2340	402	1	this	this	PRON
eurjchem-2340	402	2	is	be	AUX
eurjchem-2340	402	3	because	because	SCONJ
eurjchem-2340	402	4	sheats	sheat	NOUN
eurjchem-2340	402	5	’s	’s	PART
eurjchem-2340	402	6	detection	detection	NOUN
eurjchem-2340	402	7	method	method	NOUN
eurjchem-2340	402	8	can	can	AUX
eurjchem-2340	402	9	not	not	PART
eurjchem-2340	402	10	determine	determine	VERB
eurjchem-2340	402	11	whether	whether	SCONJ
eurjchem-2340	402	12	the	the	DET
eurjchem-2340	402	13	reaction	reaction	NOUN
eurjchem-2340	402	14	follows	follow	VERB
eurjchem-2340	402	15	the	the	DET
eurjchem-2340	402	16	transition	transition	NOUN
eurjchem-2340	402	17	state	state	NOUN
eurjchem-2340	402	18	theory	theory	NOUN
eurjchem-2340	402	19	or	or	CCONJ
eurjchem-2340	402	20	is	be	AUX
eurjchem-2340	402	21	through	through	ADP
eurjchem-2340	402	22	lewis	lewis	PROPN
eurjchem-2340	402	23	collision	collision	PROPN
eurjchem-2340	402	24	,	,	PUNCT
eurjchem-2340	402	25	so	so	SCONJ
eurjchem-2340	402	26	he	he	PRON
eurjchem-2340	402	27	can	can	AUX
eurjchem-2340	402	28	not	not	PART
eurjchem-2340	402	29	determine	determine	VERB
eurjchem-2340	402	30	the	the	DET
eurjchem-2340	402	31	reverse	reverse	ADJ
eurjchem-2340	402	32	barrier	barrier	NOUN
eurjchem-2340	402	33	should	should	AUX
eurjchem-2340	402	34	attribute	attribute	VERB
eurjchem-2340	402	35	to	to	ADP
eurjchem-2340	402	36	the	the	DET
eurjchem-2340	402	37	δer	δer	NOUN
eurjchem-2340	402	38	*	*	PROPN
eurjchem-2340	402	39	of	of	ADP
eurjchem-2340	402	40	toluene	toluene	NOUN
eurjchem-2340	403	1	generating	generating	NOUN
eurjchem-2340	403	2	σcomplex	σcomplex	ADJ
eurjchem-2340	403	3	.	.	PUNCT
eurjchem-2340	403	4	table	table	NOUN
eurjchem-2340	403	5	1	1	NUM
eurjchem-2340	403	6	lists	list	VERB
eurjchem-2340	403	7	the	the	DET
eurjchem-2340	403	8	activation	activation	NOUN
eurjchem-2340	403	9	barriers	barrier	VERB
eurjchem-2340	403	10	δe	δe	VERB
eurjchem-2340	403	11	*	*	PUNCT
eurjchem-2340	403	12	and	and	CCONJ
eurjchem-2340	403	13	the	the	DET
eurjchem-2340	403	14	reaction	reaction	NOUN
eurjchem-2340	403	15	heat	heat	NOUN
eurjchem-2340	403	16	δhσ	δhσ	NOUN
eurjchem-2340	403	17	of	of	ADP
eurjchem-2340	403	18	the	the	DET
eurjchem-2340	403	19	forming	form	VERB
eurjchem-2340	403	20	σ	σ	PROPN
eurjchem-2340	403	21	-	-	PUNCT
eurjchem-2340	403	22	complex	complex	NOUN
eurjchem-2340	403	23	obtained	obtain	VERB
eurjchem-2340	403	24	by	by	ADP
eurjchem-2340	403	25	the	the	DET
eurjchem-2340	403	26	dft	dft	PROPN
eurjchem-2340	403	27	calculation	calculation	NOUN
eurjchem-2340	403	28	at	at	ADP
eurjchem-2340	403	29	the	the	DET
eurjchem-2340	403	30	lc	lc	PROPN
eurjchem-2340	403	31	-	-	PUNCT
eurjchem-2340	403	32	whpbe/6	whpbe/6	PROPN
eurjchem-2340	403	33	-	-	PUNCT
eurjchem-2340	403	34	311++g(d	311++g(d	PROPN
eurjchem-2340	403	35	,	,	PUNCT
eurjchem-2340	403	36	p	p	NOUN
eurjchem-2340	403	37	)	)	PUNCT
eurjchem-2340	403	38	level	level	NOUN
eurjchem-2340	403	39	.	.	PUNCT
eurjchem-2340	404	1	the	the	DET
eurjchem-2340	404	2	barrier	barrier	NOUN
eurjchem-2340	404	3	is	be	AUX
eurjchem-2340	404	4	consistent	consistent	ADJ
eurjchem-2340	404	5	with	with	ADP
eurjchem-2340	404	6	the	the	DET
eurjchem-2340	404	7	experimental	experimental	ADJ
eurjchem-2340	404	8	data	datum	NOUN
eurjchem-2340	405	1	[	[	X
eurjchem-2340	405	2	22	22	NUM
eurjchem-2340	405	3	]	]	PUNCT
eurjchem-2340	405	4	.	.	PUNCT
eurjchem-2340	406	1	the	the	DET
eurjchem-2340	406	2	reaction	reaction	NOUN
eurjchem-2340	406	3	heat	heat	NOUN
eurjchem-2340	406	4	δhσ	δhσ	NOUN
eurjchem-2340	406	5	from	from	ADP
eurjchem-2340	406	6	the	the	DET
eurjchem-2340	406	7	dft	dft	PROPN
eurjchem-2340	406	8	calculation	calculation	NOUN
eurjchem-2340	406	9	are	be	AUX
eurjchem-2340	406	10	-10.3	-10.3	PROPN
eurjchem-2340	406	11	kcal	kcal	PROPN
eurjchem-2340	406	12	/	/	SYM
eurjchem-2340	406	13	mol	mol	PROPN
eurjchem-2340	406	14	,	,	PUNCT
eurjchem-2340	406	15	showing	show	VERB
eurjchem-2340	406	16	that	that	SCONJ
eurjchem-2340	406	17	the	the	DET
eurjchem-2340	406	18	σ	σ	NOUN
eurjchem-2340	406	19	-	-	PUNCT
eurjchem-2340	406	20	complex	complex	NOUN
eurjchem-2340	406	21	is	be	AUX
eurjchem-2340	406	22	a	a	DET
eurjchem-2340	406	23	stable	stable	ADJ
eurjchem-2340	406	24	intermediate	intermediate	NOUN
eurjchem-2340	406	25	.	.	PUNCT
eurjchem-2340	407	1	the	the	DET
eurjchem-2340	407	2	δhσ	δhσ	NOUN
eurjchem-2340	407	3	is	be	AUX
eurjchem-2340	407	4	closer	close	ADJ
eurjchem-2340	407	5	to	to	ADP
eurjchem-2340	407	6	the	the	DET
eurjchem-2340	407	7	experimental	experimental	ADJ
eurjchem-2340	407	8	value	value	NOUN
eurjchem-2340	407	9	(	(	PUNCT
eurjchem-2340	407	10	-7.4	-7.4	PROPN
eurjchem-2340	407	11	kcal	kcal	PROPN
eurjchem-2340	407	12	/	/	SYM
eurjchem-2340	407	13	mol	mol	NOUN
eurjchem-2340	407	14	)	)	PUNCT
eurjchem-2340	407	15	than	than	ADP
eurjchem-2340	407	16	that	that	PRON
eurjchem-2340	407	17	(	(	PUNCT
eurjchem-2340	407	18	-13.0	-13.0	NOUN
eurjchem-2340	407	19	kcal	kcal	NOUN
eurjchem-2340	407	20	/	/	SYM
eurjchem-2340	407	21	mol	mol	NOUN
eurjchem-2340	407	22	)	)	PUNCT
eurjchem-2340	407	23	of	of	ADP
eurjchem-2340	407	24	brinck	brinck	NOUN
eurjchem-2340	407	25	group	group	NOUN
eurjchem-2340	408	1	[	[	X
eurjchem-2340	408	2	33	33	NUM
eurjchem-2340	408	3	]	]	PUNCT
eurjchem-2340	408	4	.	.	PUNCT
eurjchem-2340	409	1	table	table	NOUN
eurjchem-2340	409	2	1	1	NUM
eurjchem-2340	409	3	also	also	ADV
eurjchem-2340	409	4	presents	present	VERB
eurjchem-2340	409	5	the	the	DET
eurjchem-2340	409	6	results	result	NOUN
eurjchem-2340	409	7	of	of	ADP
eurjchem-2340	409	8	the	the	DET
eurjchem-2340	409	9	dft	dft	PROPN
eurjchem-2340	409	10	calculation	calculation	NOUN
eurjchem-2340	409	11	at	at	ADP
eurjchem-2340	409	12	the	the	DET
eurjchem-2340	409	13	m06	m06	NOUN
eurjchem-2340	409	14	-	-	PUNCT
eurjchem-2340	409	15	2x	2x	NUM
eurjchem-2340	409	16	and	and	CCONJ
eurjchem-2340	409	17	m05	m05	NOUN
eurjchem-2340	409	18	-	-	PUNCT
eurjchem-2340	409	19	2x/6	2x/6	NUM
eurjchem-2340	409	20	-	-	PUNCT
eurjchem-2340	409	21	311++g(d	311++g(d	PROPN
eurjchem-2340	409	22	,	,	PUNCT
eurjchem-2340	409	23	p	p	NOUN
eurjchem-2340	409	24	)	)	PUNCT
eurjchem-2340	409	25	level	level	NOUN
eurjchem-2340	409	26	[	[	X
eurjchem-2340	409	27	48	48	NUM
eurjchem-2340	409	28	]	]	PUNCT
eurjchem-2340	409	29	.	.	PUNCT
eurjchem-2340	410	1	clearly	clearly	ADV
eurjchem-2340	410	2	,	,	PUNCT
eurjchem-2340	410	3	the	the	DET
eurjchem-2340	410	4	barriers	barrier	NOUN
eurjchem-2340	410	5	δe	δe	VERB
eurjchem-2340	410	6	*	*	PUNCT
eurjchem-2340	410	7	of	of	ADP
eurjchem-2340	410	8	generating	generate	VERB
eurjchem-2340	410	9	σ	σ	PROPN
eurjchem-2340	410	10	-	-	PUNCT
eurjchem-2340	410	11	complex	complex	NOUN
eurjchem-2340	410	12	of	of	ADP
eurjchem-2340	410	13	c6h6	c6h6	NOUN
eurjchem-2340	410	14	+	+	CCONJ
eurjchem-2340	410	15	no2	no2	NOUN
eurjchem-2340	410	16	+	+	CCONJ
eurjchem-2340	410	17	are	be	AUX
eurjchem-2340	410	18	much	much	ADV
eurjchem-2340	410	19	lower	low	ADJ
eurjchem-2340	410	20	than	than	ADP
eurjchem-2340	410	21	those	those	PRON
eurjchem-2340	410	22	obtained	obtain	VERB
eurjchem-2340	410	23	by	by	ADP
eurjchem-2340	410	24	lc	lc	NOUN
eurjchem-2340	410	25	-	-	PUNCT
eurjchem-2340	410	26	whpbe	whpbe	PROPN
eurjchem-2340	410	27	,	,	PUNCT
eurjchem-2340	410	28	but	but	CCONJ
eurjchem-2340	410	29	the	the	DET
eurjchem-2340	410	30	released	release	VERB
eurjchem-2340	410	31	reaction	reaction	NOUN
eurjchem-2340	410	32	heats	heat	VERB
eurjchem-2340	410	33	δhσ	δhσ	NOUN
eurjchem-2340	410	34	are	be	AUX
eurjchem-2340	410	35	much	much	ADV
eurjchem-2340	410	36	larger	large	ADJ
eurjchem-2340	410	37	than	than	ADP
eurjchem-2340	410	38	those	those	PRON
eurjchem-2340	410	39	obtained	obtain	VERB
eurjchem-2340	410	40	by	by	ADP
eurjchem-2340	410	41	lcwhpbe	lcwhpbe	PROPN
eurjchem-2340	410	42	.	.	PUNCT
eurjchem-2340	411	1	these	these	PRON
eurjchem-2340	411	2	δe	δe	NOUN
eurjchem-2340	411	3	*	*	NOUN
eurjchem-2340	411	4	,	,	PUNCT
eurjchem-2340	411	5	δer	δer	PROPN
eurjchem-2340	411	6	*	*	PUNCT
eurjchem-2340	411	7	,	,	PUNCT
eurjchem-2340	411	8	and	and	CCONJ
eurjchem-2340	411	9	δhσ	δhσ	NOUN
eurjchem-2340	411	10	data	datum	NOUN
eurjchem-2340	411	11	are	be	AUX
eurjchem-2340	411	12	greatly	greatly	ADV
eurjchem-2340	411	13	deviated	deviate	VERB
eurjchem-2340	411	14	from	from	ADP
eurjchem-2340	411	15	the	the	DET
eurjchem-2340	411	16	experimental	experimental	ADJ
eurjchem-2340	411	17	results	result	NOUN
eurjchem-2340	412	1	[	[	X
eurjchem-2340	412	2	22	22	NUM
eurjchem-2340	412	3	]	]	PUNCT
eurjchem-2340	412	4	.	.	PUNCT
eurjchem-2340	413	1	especially	especially	ADV
eurjchem-2340	413	2	the	the	DET
eurjchem-2340	413	3	results	result	NOUN
eurjchem-2340	413	4	of	of	ADP
eurjchem-2340	413	5	m05	m05	PROPN
eurjchem-2340	413	6	-	-	PUNCT
eurjchem-2340	413	7	2x	2x	NOUN
eurjchem-2340	413	8	are	be	AUX
eurjchem-2340	413	9	the	the	DET
eurjchem-2340	413	10	worst	bad	ADJ
eurjchem-2340	413	11	.	.	PUNCT
eurjchem-2340	414	1	furthermore	furthermore	ADV
eurjchem-2340	414	2	,	,	PUNCT
eurjchem-2340	414	3	if	if	SCONJ
eurjchem-2340	414	4	the	the	DET
eurjchem-2340	414	5	old	old	ADJ
eurjchem-2340	414	6	functional	functional	ADJ
eurjchem-2340	414	7	b3lyp	b3lyp	NOUN
eurjchem-2340	414	8	or	or	CCONJ
eurjchem-2340	414	9	b3p86	b3p86	NOUN
eurjchem-2340	414	10	or	or	CCONJ
eurjchem-2340	414	11	b3pw91	b3pw91	NOUN
eurjchem-2340	414	12	is	be	AUX
eurjchem-2340	414	13	used	use	VERB
eurjchem-2340	414	14	in	in	ADP
eurjchem-2340	414	15	the	the	DET
eurjchem-2340	414	16	dft	dft	PROPN
eurjchem-2340	414	17	calculation	calculation	NOUN
eurjchem-2340	414	18	,	,	PUNCT
eurjchem-2340	414	19	the	the	DET
eurjchem-2340	414	20	c6h6	c6h6	NOUN
eurjchem-2340	414	21	+	+	CCONJ
eurjchem-2340	414	22	no2	no2	NOUN
eurjchem-2340	414	23	+	+	CCONJ
eurjchem-2340	414	24	addition	addition	NOUN
eurjchem-2340	414	25	is	be	AUX
eurjchem-2340	414	26	spontaneous	spontaneous	ADJ
eurjchem-2340	414	27	without	without	ADP
eurjchem-2340	414	28	any	any	DET
eurjchem-2340	414	29	barrier	barrier	NOUN
eurjchem-2340	414	30	,	,	PUNCT
eurjchem-2340	414	31	the	the	DET
eurjchem-2340	414	32	result	result	NOUN
eurjchem-2340	414	33	is	be	AUX
eurjchem-2340	414	34	highly	highly	ADV
eurjchem-2340	414	35	inconsistent	inconsistent	ADJ
eurjchem-2340	414	36	with	with	ADP
eurjchem-2340	414	37	the	the	DET
eurjchem-2340	414	38	experiment	experiment	NOUN
eurjchem-2340	414	39	[	[	X
eurjchem-2340	414	40	22	22	NUM
eurjchem-2340	414	41	]	]	PUNCT
eurjchem-2340	414	42	.	.	PUNCT
eurjchem-2340	415	1	therefore	therefore	ADV
eurjchem-2340	415	2	,	,	PUNCT
eurjchem-2340	415	3	these	these	DET
eurjchem-2340	415	4	old	old	ADJ
eurjchem-2340	415	5	functionals	functional	NOUN
eurjchem-2340	415	6	are	be	AUX
eurjchem-2340	415	7	more	more	ADJ
eurjchem-2340	415	8	than	than	ADP
eurjchem-2340	415	9	not	not	PART
eurjchem-2340	415	10	suitable	suitable	ADJ
eurjchem-2340	415	11	for	for	ADP
eurjchem-2340	415	12	the	the	DET
eurjchem-2340	415	13	study	study	NOUN
eurjchem-2340	415	14	of	of	ADP
eurjchem-2340	415	15	the	the	DET
eurjchem-2340	415	16	mechanism	mechanism	NOUN
eurjchem-2340	415	17	of	of	ADP
eurjchem-2340	415	18	benzene	benzene	NOUN
eurjchem-2340	415	19	nitration	nitration	NOUN
eurjchem-2340	415	20	.	.	PUNCT
eurjchem-2340	416	1	in	in	ADP
eurjchem-2340	416	2	fact	fact	NOUN
eurjchem-2340	416	3	,	,	PUNCT
eurjchem-2340	416	4	the	the	DET
eurjchem-2340	416	5	lc	lc	NOUN
eurjchem-2340	416	6	-	-	PUNCT
eurjchem-2340	416	7	whpbe	whpbe	NOUN
eurjchem-2340	416	8	functional	functional	NOUN
eurjchem-2340	416	9	is	be	AUX
eurjchem-2340	416	10	the	the	DET
eurjchem-2340	416	11	best	good	ADJ
eurjchem-2340	416	12	for	for	ADP
eurjchem-2340	416	13	mechanism	mechanism	NOUN
eurjchem-2340	416	14	research	research	NOUN
eurjchem-2340	416	15	[	[	X
eurjchem-2340	416	16	36	36	NUM
eurjchem-2340	416	17	]	]	PUNCT
eurjchem-2340	416	18	.	.	PUNCT
eurjchem-2340	417	1	3.5	3.5	NUM
eurjchem-2340	417	2	.	.	PUNCT
eurjchem-2340	418	1	last	last	ADJ
eurjchem-2340	418	2	step	step	NOUN
eurjchem-2340	418	3	3	3	NUM
eurjchem-2340	418	4	of	of	ADP
eurjchem-2340	418	5	benzene	benzene	NOUN
eurjchem-2340	418	6	nitration	nitration	NOUN
eurjchem-2340	418	7	is	be	AUX
eurjchem-2340	418	8	a	a	DET
eurjchem-2340	418	9	spontaneous	spontaneous	ADJ
eurjchem-2340	418	10	lewis	lewis	PROPN
eurjchem-2340	418	11	acid	acid	PROPN
eurjchem-2340	418	12	-	-	PUNCT
eurjchem-2340	418	13	alkali	alkali	NOUN
eurjchem-2340	418	14	neutralization	neutralization	NOUN
eurjchem-2340	418	15	the	the	DET
eurjchem-2340	418	16	dft	dft	PROPN
eurjchem-2340	418	17	calculations	calculation	NOUN
eurjchem-2340	418	18	found	find	VERB
eurjchem-2340	418	19	that	that	SCONJ
eurjchem-2340	418	20	the	the	DET
eurjchem-2340	418	21	σ	σ	NOUN
eurjchem-2340	418	22	-	-	PUNCT
eurjchem-2340	418	23	complex	complex	ADJ
eurjchem-2340	418	24	c6h6	c6h6	NOUN
eurjchem-2340	418	25	-	-	PUNCT
eurjchem-2340	418	26	no2	no2	NOUN
eurjchem-2340	418	27	+	+	CCONJ
eurjchem-2340	418	28	can	can	AUX
eurjchem-2340	418	29	complete	complete	VERB
eurjchem-2340	418	30	the	the	DET
eurjchem-2340	418	31	last	last	ADJ
eurjchem-2340	418	32	step	step	NOUN
eurjchem-2340	418	33	3	3	NUM
eurjchem-2340	418	34	(	(	PUNCT
eurjchem-2340	418	35	scheme	scheme	NOUN
eurjchem-2340	418	36	1	1	NUM
eurjchem-2340	418	37	)	)	PUNCT
eurjchem-2340	418	38	with	with	ADP
eurjchem-2340	418	39	the	the	DET
eurjchem-2340	418	40	hso4	hso4	PROPN
eurjchem-2340	418	41	⎺	⎺	PROPN
eurjchem-2340	418	42	or	or	CCONJ
eurjchem-2340	418	43	no3	no3	NOUN
eurjchem-2340	418	44	⎺	⎺	PROPN
eurjchem-2340	418	45	ions	ion	NOUN
eurjchem-2340	418	46	or	or	CCONJ
eurjchem-2340	418	47	the	the	DET
eurjchem-2340	418	48	h2o	h2o	PROPN
eurjchem-2340	418	49	molecule	molecule	NOUN
eurjchem-2340	418	50	through	through	ADP
eurjchem-2340	418	51	a	a	DET
eurjchem-2340	418	52	spontaneous	spontaneous	ADJ
eurjchem-2340	418	53	lewis	lewis	PROPN
eurjchem-2340	418	54	acidbase	acidbase	ADJ
eurjchem-2340	418	55	neutralization	neutralization	NOUN
eurjchem-2340	418	56	,	,	PUNCT
eurjchem-2340	418	57	and	and	CCONJ
eurjchem-2340	418	58	release	release	VERB
eurjchem-2340	418	59	a	a	DET
eurjchem-2340	418	60	lot	lot	NOUN
eurjchem-2340	418	61	of	of	ADP
eurjchem-2340	418	62	heat	heat	NOUN
eurjchem-2340	418	63	.	.	PUNCT
eurjchem-2340	419	1	that	that	PRON
eurjchem-2340	419	2	is	be	AUX
eurjchem-2340	419	3	,	,	PUNCT
eurjchem-2340	419	4	step	step	NOUN
eurjchem-2340	419	5	3	3	NUM
eurjchem-2340	419	6	in	in	ADP
eurjchem-2340	419	7	scheme	scheme	NOUN
eurjchem-2340	419	8	1	1	NUM
eurjchem-2340	419	9	of	of	ADP
eurjchem-2340	419	10	generating	generate	VERB
eurjchem-2340	419	11	product	product	NOUN
eurjchem-2340	419	12	nitrobenzene	nitrobenzene	NOUN
eurjchem-2340	419	13	is	be	AUX
eurjchem-2340	419	14	a	a	DET
eurjchem-2340	419	15	spontaneous	spontaneous	ADJ
eurjchem-2340	419	16	reaction	reaction	NOUN
eurjchem-2340	419	17	and	and	CCONJ
eurjchem-2340	419	18	does	do	AUX
eurjchem-2340	419	19	not	not	PART
eurjchem-2340	419	20	need	need	VERB
eurjchem-2340	419	21	to	to	PART
eurjchem-2340	419	22	overcome	overcome	VERB
eurjchem-2340	419	23	any	any	DET
eurjchem-2340	419	24	barrier	barrier	NOUN
eurjchem-2340	419	25	.	.	PUNCT
eurjchem-2340	420	1	the	the	DET
eurjchem-2340	420	2	1	1	NUM
eurjchem-2340	420	3	,	,	PUNCT
eurjchem-2340	420	4	3	3	NUM
eurjchem-2340	420	5	,	,	PUNCT
eurjchem-2340	420	6	and	and	CCONJ
eurjchem-2340	420	7	5	5	NUM
eurjchem-2340	420	8	show	show	VERB
eurjchem-2340	420	9	the	the	DET
eurjchem-2340	420	10	optimized	optimize	VERB
eurjchem-2340	420	11	initial	initial	ADJ
eurjchem-2340	420	12	structures	structure	NOUN
eurjchem-2340	420	13	of	of	ADP
eurjchem-2340	420	14	σc6h6	σc6h6	NOUN
eurjchem-2340	420	15	-	-	PUNCT
eurjchem-2340	420	16	no2	no2	NOUN
eurjchem-2340	420	17	+	+	CCONJ
eurjchem-2340	420	18	+	+	NUM
eurjchem-2340	420	19	hso4	hso4	PROPN
eurjchem-2340	420	20	⎺	⎺	PROPN
eurjchem-2340	420	21	or	or	CCONJ
eurjchem-2340	420	22	+	+	NUM
eurjchem-2340	420	23	no3	no3	NOUN
eurjchem-2340	420	24	⎺	⎺	PROPN
eurjchem-2340	420	25	or	or	CCONJ
eurjchem-2340	420	26	+	+	NUM
eurjchem-2340	420	27	h2o	h2o	PROPN
eurjchem-2340	420	28	(	(	PUNCT
eurjchem-2340	420	29	figure	figure	NOUN
eurjchem-2340	420	30	11	11	NUM
eurjchem-2340	420	31	)	)	PUNCT
eurjchem-2340	420	32	.	.	PUNCT
eurjchem-2340	421	1	the	the	DET
eurjchem-2340	421	2	hso4	hso4	PROPN
eurjchem-2340	421	3	⎺	⎺	PROPN
eurjchem-2340	421	4	or	or	CCONJ
eurjchem-2340	421	5	no3	no3	NOUN
eurjchem-2340	421	6	⎺	⎺	PROPN
eurjchem-2340	421	7	or	or	CCONJ
eurjchem-2340	421	8	h2o	h2o	PROPN
eurjchem-2340	421	9	definitely	definitely	ADV
eurjchem-2340	421	10	is	be	AUX
eurjchem-2340	421	11	on	on	ADP
eurjchem-2340	421	12	the	the	DET
eurjchem-2340	421	13	side	side	NOUN
eurjchem-2340	421	14	of	of	ADP
eurjchem-2340	421	15	σ	σ	PROPN
eurjchem-2340	421	16	-	-	PUNCT
eurjchem-2340	421	17	c6h6	c6h6	NOUN
eurjchem-2340	421	18	-	-	PUNCT
eurjchem-2340	421	19	no2	no2	NOUN
eurjchem-2340	421	20	+	+	NOUN
eurjchem-2340	421	21	,	,	PUNCT
eurjchem-2340	421	22	which	which	PRON
eurjchem-2340	421	23	can	can	AUX
eurjchem-2340	421	24	ensure	ensure	VERB
eurjchem-2340	421	25	that	that	SCONJ
eurjchem-2340	421	26	it	it	PRON
eurjchem-2340	421	27	is	be	AUX
eurjchem-2340	421	28	a	a	DET
eurjchem-2340	421	29	stable	stable	ADJ
eurjchem-2340	421	30	initial	initial	ADJ
eurjchem-2340	421	31	structure	structure	NOUN
eurjchem-2340	421	32	.	.	PUNCT
eurjchem-2340	422	1	there	there	PRON
eurjchem-2340	422	2	is	be	VERB
eurjchem-2340	422	3	considerable	considerable	ADJ
eurjchem-2340	422	4	electrostatic	electrostatic	ADJ
eurjchem-2340	422	5	interaction	interaction	NOUN
eurjchem-2340	422	6	between	between	ADP
eurjchem-2340	422	7	the	the	DET
eurjchem-2340	422	8	positive	positive	ADJ
eurjchem-2340	422	9	and	and	CCONJ
eurjchem-2340	422	10	negative	negative	ADJ
eurjchem-2340	422	11	two	two	NUM
eurjchem-2340	422	12	ions	ion	NOUN
eurjchem-2340	422	13	.	.	PUNCT
eurjchem-2340	423	1	it	it	PRON
eurjchem-2340	423	2	is	be	AUX
eurjchem-2340	423	3	important	important	ADJ
eurjchem-2340	423	4	to	to	PART
eurjchem-2340	423	5	include	include	VERB
eurjchem-2340	423	6	the	the	DET
eurjchem-2340	423	7	energy	energy	NOUN
eurjchem-2340	423	8	of	of	ADP
eurjchem-2340	423	9	the	the	DET
eurjchem-2340	423	10	interaction	interaction	NOUN
eurjchem-2340	423	11	between	between	ADP
eurjchem-2340	423	12	the	the	DET
eurjchem-2340	423	13	two	two	NUM
eurjchem-2340	423	14	ions	ion	NOUN
eurjchem-2340	423	15	to	to	PART
eurjchem-2340	423	16	correctly	correctly	ADV
eurjchem-2340	423	17	calculate	calculate	VERB
eurjchem-2340	423	18	the	the	DET
eurjchem-2340	423	19	reaction	reaction	NOUN
eurjchem-2340	423	20	heat	heat	NOUN
eurjchem-2340	423	21	of	of	ADP
eurjchem-2340	423	22	step	step	NOUN
eurjchem-2340	423	23	3	3	NUM
eurjchem-2340	423	24	(	(	PUNCT
eurjchem-2340	423	25	scheme	scheme	NOUN
eurjchem-2340	423	26	1	1	NUM
eurjchem-2340	423	27	)	)	PUNCT
eurjchem-2340	423	28	.	.	PUNCT
eurjchem-2340	424	1	the	the	DET
eurjchem-2340	424	2	2	2	NUM
eurjchem-2340	424	3	,	,	PUNCT
eurjchem-2340	424	4	4	4	NUM
eurjchem-2340	424	5	and	and	CCONJ
eurjchem-2340	424	6	6	6	NUM
eurjchem-2340	424	7	show	show	VERB
eurjchem-2340	424	8	the	the	DET
eurjchem-2340	424	9	optimized	optimize	VERB
eurjchem-2340	424	10	product	product	NOUN
eurjchem-2340	424	11	structures	structure	NOUN
eurjchem-2340	424	12	of	of	ADP
eurjchem-2340	424	13	σ	σ	PROPN
eurjchem-2340	424	14	-	-	PUNCT
eurjchem-2340	424	15	c6h6	c6h6	NOUN
eurjchem-2340	424	16	-	-	PUNCT
eurjchem-2340	424	17	no2	no2	NOUN
eurjchem-2340	424	18	+	+	CCONJ
eurjchem-2340	424	19	+	+	CCONJ
eurjchem-2340	424	20	hso4	hso4	PROPN
eurjchem-2340	424	21	⎺	⎺	PROPN
eurjchem-2340	424	22	or	or	CCONJ
eurjchem-2340	424	23	+	+	NUM
eurjchem-2340	424	24	no3	no3	NOUN
eurjchem-2340	424	25	⎺	⎺	PROPN
eurjchem-2340	424	26	or	or	CCONJ
eurjchem-2340	424	27	+	+	NUM
eurjchem-2340	424	28	h2o	h2o	PROPN
eurjchem-2340	424	29	(	(	PUNCT
eurjchem-2340	424	30	figure	figure	NOUN
eurjchem-2340	424	31	11	11	NUM
eurjchem-2340	424	32	)	)	PUNCT
eurjchem-2340	424	33	.	.	PUNCT
eurjchem-2340	425	1	the	the	DET
eurjchem-2340	425	2	product	product	NOUN
eurjchem-2340	425	3	nitrobenzene	nitrobenzene	PROPN
eurjchem-2340	425	4	c6h5	c6h5	PROPN
eurjchem-2340	425	5	-no2	-no2	PROPN
eurjchem-2340	426	1	+	+	CCONJ
eurjchem-2340	426	2	h2so4	h2so4	PROPN
eurjchem-2340	426	3	or	or	CCONJ
eurjchem-2340	426	4	+	+	CCONJ
eurjchem-2340	426	5	hno3	hno3	PROPN
eurjchem-2340	426	6	or	or	CCONJ
eurjchem-2340	426	7	+	+	NUM
eurjchem-2340	426	8	h3o+	h3o+	NOUN
eurjchem-2340	426	9	all	all	PRON
eurjchem-2340	426	10	generated	generate	VERB
eurjchem-2340	426	11	,	,	PUNCT
eurjchem-2340	426	12	showing	show	VERB
eurjchem-2340	426	13	that	that	SCONJ
eurjchem-2340	426	14	the	the	DET
eurjchem-2340	426	15	nitration	nitration	NOUN
eurjchem-2340	426	16	reaction	reaction	NOUN
eurjchem-2340	426	17	has	have	AUX
eurjchem-2340	426	18	ended	end	VERB
eurjchem-2340	426	19	.	.	PUNCT
eurjchem-2340	427	1	the	the	DET
eurjchem-2340	427	2	optimized	optimize	VERB
eurjchem-2340	427	3	initial	initial	ADJ
eurjchem-2340	427	4	system	system	NOUN
eurjchem-2340	427	5	energies	energy	NOUN
eurjchem-2340	427	6	ei	ei	ADP
eurjchem-2340	427	7	,	,	PUNCT
eurjchem-2340	427	8	optimized	optimize	VERB
eurjchem-2340	427	9	product	product	NOUN
eurjchem-2340	427	10	energy	energy	NOUN
eurjchem-2340	427	11	ep	ep	PROPN
eurjchem-2340	427	12	,	,	PUNCT
eurjchem-2340	427	13	and	and	CCONJ
eurjchem-2340	427	14	released	release	VERB
eurjchem-2340	427	15	reaction	reaction	NOUN
eurjchem-2340	427	16	heat	heat	NOUN
eurjchem-2340	427	17	δhp	δhp	VERB
eurjchem-2340	427	18	of	of	ADP
eurjchem-2340	427	19	1	1	NUM
eurjchem-2340	427	20	→	→	SYM
eurjchem-2340	427	21	2	2	NUM
eurjchem-2340	427	22	,	,	PUNCT
eurjchem-2340	427	23	3	3	NUM
eurjchem-2340	427	24	→	→	SYM
eurjchem-2340	427	25	4	4	NUM
eurjchem-2340	427	26	and	and	CCONJ
eurjchem-2340	427	27	5	5	NUM
eurjchem-2340	427	28	→	→	SYM
eurjchem-2340	427	29	6	6	NUM
eurjchem-2340	427	30	(	(	PUNCT
eurjchem-2340	427	31	figure	figure	NOUN
eurjchem-2340	427	32	11	11	NUM
eurjchem-2340	427	33	)	)	PUNCT
eurjchem-2340	427	34	are	be	AUX
eurjchem-2340	427	35	listed	list	VERB
eurjchem-2340	427	36	in	in	ADP
eurjchem-2340	427	37	table	table	NOUN
eurjchem-2340	427	38	2	2	NUM
eurjchem-2340	427	39	.	.	PUNCT
eurjchem-2340	427	40	from	from	ADP
eurjchem-2340	427	41	table	table	NOUN
eurjchem-2340	427	42	2	2	NUM
eurjchem-2340	427	43	,	,	PUNCT
eurjchem-2340	427	44	the	the	DET
eurjchem-2340	427	45	1	1	NUM
eurjchem-2340	427	46	→	→	SYM
eurjchem-2340	427	47	2	2	NUM
eurjchem-2340	427	48	and	and	CCONJ
eurjchem-2340	427	49	3	3	NUM
eurjchem-2340	427	50	→	→	SYM
eurjchem-2340	427	51	4	4	NUM
eurjchem-2340	427	52	are	be	AUX
eurjchem-2340	427	53	a	a	DET
eurjchem-2340	427	54	strongly	strongly	ADV
eurjchem-2340	427	55	exothermic	exothermic	ADJ
eurjchem-2340	427	56	reaction	reaction	NOUN
eurjchem-2340	427	57	,	,	PUNCT
eurjchem-2340	427	58	the	the	DET
eurjchem-2340	427	59	heats	heat	NOUN
eurjchem-2340	427	60	are	be	AUX
eurjchem-2340	427	61	-43.4	-43.4	ADJ
eurjchem-2340	427	62	and	and	CCONJ
eurjchem-2340	427	63	-49.9	-49.9	ADJ
eurjchem-2340	427	64	kcal	kcal	ADJ
eurjchem-2340	427	65	/	/	SYM
eurjchem-2340	427	66	mole	mole	NOUN
eurjchem-2340	427	67	(	(	PUNCT
eurjchem-2340	427	68	figure	figure	NOUN
eurjchem-2340	427	69	11	11	NUM
eurjchem-2340	427	70	)	)	PUNCT
eurjchem-2340	427	71	.	.	PUNCT
eurjchem-2340	428	1	the	the	DET
eurjchem-2340	428	2	reason	reason	NOUN
eurjchem-2340	428	3	for	for	ADP
eurjchem-2340	428	4	releasing	release	VERB
eurjchem-2340	428	5	so	so	ADV
eurjchem-2340	428	6	much	much	ADJ
eurjchem-2340	428	7	heat	heat	NOUN
eurjchem-2340	428	8	is	be	AUX
eurjchem-2340	428	9	that	that	SCONJ
eurjchem-2340	428	10	the	the	DET
eurjchem-2340	428	11	σ	σ	PROPN
eurjchem-2340	428	12	-	-	PUNCT
eurjchem-2340	428	13	c6h6	c6h6	NOUN
eurjchem-2340	428	14	-	-	PUNCT
eurjchem-2340	428	15	no2	no2	NOUN
eurjchem-2340	428	16	+	+	CCONJ
eurjchem-2340	428	17	is	be	AUX
eurjchem-2340	428	18	a	a	DET
eurjchem-2340	428	19	strong	strong	ADJ
eurjchem-2340	428	20	lewis	lewis	PROPN
eurjchem-2340	428	21	acid	acid	NOUN
eurjchem-2340	428	22	,	,	PUNCT
eurjchem-2340	428	23	hso4or	hso4or	DET
eurjchem-2340	428	24	no3is	no3is	NOUN
eurjchem-2340	428	25	a	a	DET
eurjchem-2340	428	26	strong	strong	ADJ
eurjchem-2340	428	27	lewis	lewis	PROPN
eurjchem-2340	428	28	base	base	NOUN
eurjchem-2340	428	29	,	,	PUNCT
eurjchem-2340	428	30	and	and	CCONJ
eurjchem-2340	428	31	therefore	therefore	ADV
eurjchem-2340	428	32	1	1	NUM
eurjchem-2340	428	33	→	→	SYM
eurjchem-2340	428	34	2	2	NUM
eurjchem-2340	428	35	and	and	CCONJ
eurjchem-2340	428	36	3	3	NUM
eurjchem-2340	428	37	→	→	SYM
eurjchem-2340	428	38	4	4	NUM
eurjchem-2340	428	39	are	be	AUX
eurjchem-2340	428	40	a	a	DET
eurjchem-2340	428	41	strong	strong	ADJ
eurjchem-2340	428	42	acid	acid	NOUN
eurjchem-2340	428	43	-	-	PUNCT
eurjchem-2340	428	44	base	base	NOUN
eurjchem-2340	428	45	neutralization	neutralization	NOUN
eurjchem-2340	428	46	.	.	PUNCT
eurjchem-2340	429	1	the	the	DET
eurjchem-2340	429	2	5	5	NUM
eurjchem-2340	429	3	→	→	SYM
eurjchem-2340	429	4	6	6	NUM
eurjchem-2340	429	5	,	,	PUNCT
eurjchem-2340	429	6	δhp	δhp	NOUN
eurjchem-2340	429	7	is	be	AUX
eurjchem-2340	429	8	-22.3	-22.3	NOUN
eurjchem-2340	429	9	kcal	kcal	PROPN
eurjchem-2340	429	10	/	/	SYM
eurjchem-2340	429	11	mol	mol	PROPN
eurjchem-2340	429	12	(	(	PUNCT
eurjchem-2340	429	13	figure	figure	NOUN
eurjchem-2340	429	14	11	11	NUM
eurjchem-2340	429	15	)	)	PUNCT
eurjchem-2340	429	16	.	.	PUNCT
eurjchem-2340	430	1	the	the	DET
eurjchem-2340	430	2	heat	heat	NOUN
eurjchem-2340	430	3	released	release	VERB
eurjchem-2340	430	4	is	be	AUX
eurjchem-2340	430	5	much	much	ADV
eurjchem-2340	430	6	less	less	ADJ
eurjchem-2340	430	7	than	than	ADP
eurjchem-2340	430	8	that	that	PRON
eurjchem-2340	430	9	of	of	ADP
eurjchem-2340	430	10	1	1	NUM
eurjchem-2340	430	11	→	→	SYM
eurjchem-2340	430	12	2	2	NUM
eurjchem-2340	430	13	and	and	CCONJ
eurjchem-2340	430	14	3	3	NUM
eurjchem-2340	430	15	→	→	SYM
eurjchem-2340	430	16	4	4	NUM
eurjchem-2340	430	17	,	,	PUNCT
eurjchem-2340	430	18	which	which	PRON
eurjchem-2340	430	19	is	be	AUX
eurjchem-2340	430	20	because	because	SCONJ
eurjchem-2340	430	21	h2o	h2o	PROPN
eurjchem-2340	430	22	is	be	AUX
eurjchem-2340	430	23	a	a	DET
eurjchem-2340	430	24	neutral	neutral	ADJ
eurjchem-2340	430	25	molecule	molecule	NOUN
eurjchem-2340	430	26	,	,	PUNCT
eurjchem-2340	430	27	a	a	DET
eurjchem-2340	430	28	weak	weak	ADJ
eurjchem-2340	430	29	lewis	lewis	NOUN
eurjchem-2340	430	30	base	base	NOUN
eurjchem-2340	430	31	.	.	PUNCT
eurjchem-2340	431	1	the	the	DET
eurjchem-2340	431	2	reaction	reaction	NOUN
eurjchem-2340	431	3	product	product	NOUN
eurjchem-2340	431	4	is	be	AUX
eurjchem-2340	431	5	c6h5no2	c6h5no2	NOUN
eurjchem-2340	431	6	+	+	X
eurjchem-2340	431	7	h3o+	h3o+	PROPN
eurjchem-2340	431	8	.	.	PUNCT
eurjchem-2340	432	1	the	the	DET
eurjchem-2340	432	2	occurrence	occurrence	NOUN
eurjchem-2340	432	3	of	of	ADP
eurjchem-2340	432	4	5	5	NUM
eurjchem-2340	432	5	→	→	SYM
eurjchem-2340	432	6	6	6	NUM
eurjchem-2340	432	7	in	in	ADP
eurjchem-2340	432	8	mixed	mixed	ADJ
eurjchem-2340	432	9	acids	acid	NOUN
eurjchem-2340	432	10	is	be	AUX
eurjchem-2340	432	11	negligible	negligible	ADJ
eurjchem-2340	432	12	because	because	SCONJ
eurjchem-2340	432	13	even	even	ADV
eurjchem-2340	432	14	a	a	DET
eurjchem-2340	432	15	trace	trace	NOUN
eurjchem-2340	432	16	amount	amount	NOUN
eurjchem-2340	432	17	of	of	ADP
eurjchem-2340	432	18	h3o+	h3o+	PROPN
eurjchem-2340	432	19	is	be	AUX
eurjchem-2340	432	20	generated	generate	VERB
eurjchem-2340	432	21	,	,	PUNCT
eurjchem-2340	432	22	it	it	PRON
eurjchem-2340	432	23	will	will	AUX
eurjchem-2340	432	24	immediately	immediately	ADV
eurjchem-2340	432	25	will	will	AUX
eurjchem-2340	432	26	immediately	immediately	ADV
eurjchem-2340	432	27	acid	acid	ADJ
eurjchem-2340	432	28	-	-	PUNCT
eurjchem-2340	432	29	base	base	NOUN
eurjchem-2340	432	30	neutralize	neutralize	NOUN
eurjchem-2340	432	31	with	with	ADP
eurjchem-2340	432	32	hso4	hso4	PROPN
eurjchem-2340	432	33	⎺	⎺	PROPN
eurjchem-2340	432	34	to	to	PART
eurjchem-2340	432	35	form	form	VERB
eurjchem-2340	432	36	h2so4	h2so4	PROPN
eurjchem-2340	432	37	.	.	PUNCT
eurjchem-2340	433	1	however	however	ADV
eurjchem-2340	433	2	,	,	PUNCT
eurjchem-2340	433	3	in	in	ADP
eurjchem-2340	433	4	nitric	nitric	ADJ
eurjchem-2340	433	5	acid	acid	NOUN
eurjchem-2340	433	6	there	there	PRON
eurjchem-2340	433	7	will	will	AUX
eurjchem-2340	433	8	be	be	AUX
eurjchem-2340	433	9	a	a	DET
eurjchem-2340	433	10	considerable	considerable	ADJ
eurjchem-2340	433	11	amount	amount	NOUN
eurjchem-2340	433	12	of	of	ADP
eurjchem-2340	433	13	occurrence	occurrence	NOUN
eurjchem-2340	433	14	of	of	ADP
eurjchem-2340	433	15	5	5	NUM
eurjchem-2340	433	16	→	→	SYM
eurjchem-2340	433	17	6	6	NUM
eurjchem-2340	433	18	because	because	SCONJ
eurjchem-2340	433	19	nitric	nitric	ADJ
eurjchem-2340	433	20	acid	acid	NOUN
eurjchem-2340	433	21	contains	contain	VERB
eurjchem-2340	433	22	30	30	NUM
eurjchem-2340	433	23	-	-	SYM
eurjchem-2340	433	24	35	35	NUM
eurjchem-2340	433	25	%	%	NOUN
eurjchem-2340	433	26	water	water	NOUN
eurjchem-2340	433	27	.	.	PUNCT
eurjchem-2340	434	1	of	of	ADP
eurjchem-2340	434	2	course	course	NOUN
eurjchem-2340	434	3	,	,	PUNCT
eurjchem-2340	434	4	the	the	DET
eurjchem-2340	434	5	h3o+	h3o+	NOUN
eurjchem-2340	434	6	will	will	AUX
eurjchem-2340	434	7	also	also	ADV
eurjchem-2340	434	8	be	be	AUX
eurjchem-2340	434	9	neutralized	neutralize	VERB
eurjchem-2340	434	10	by	by	ADP
eurjchem-2340	434	11	no3soon	no3soon	PROPN
eurjchem-2340	434	12	.	.	PUNCT
eurjchem-2340	435	1	the	the	DET
eurjchem-2340	435	2	total	total	ADJ
eurjchem-2340	435	3	nitration	nitration	NOUN
eurjchem-2340	435	4	reaction	reaction	NOUN
eurjchem-2340	435	5	is	be	AUX
eurjchem-2340	435	6	c6h6	c6h6	VERB
eurjchem-2340	435	7	+	+	X
eurjchem-2340	435	8	hno3	hno3	PROPN
eurjchem-2340	435	9	→	→	SYM
eurjchem-2340	435	10	c6h5	c6h5	NOUN
eurjchem-2340	435	11	-	-	NOUN
eurjchem-2340	435	12	no2	no2	NOUN
eurjchem-2340	435	13	+	+	CCONJ
eurjchem-2340	435	14	h2o	h2o	PROPN
eurjchem-2340	435	15	,	,	PUNCT
eurjchem-2340	435	16	which	which	PRON
eurjchem-2340	435	17	is	be	AUX
eurjchem-2340	435	18	a	a	DET
eurjchem-2340	435	19	strongly	strongly	ADV
eurjchem-2340	435	20	exothermic	exothermic	ADJ
eurjchem-2340	435	21	reaction	reaction	NOUN
eurjchem-2340	435	22	.	.	PUNCT
eurjchem-2340	436	1	the	the	DET
eurjchem-2340	436	2	experimental	experimental	ADJ
eurjchem-2340	436	3	reaction	reaction	NOUN
eurjchem-2340	436	4	heat	heat	NOUN
eurjchem-2340	436	5	of	of	ADP
eurjchem-2340	436	6	benzene	benzene	NOUN
eurjchem-2340	436	7	nitration	nitration	NOUN
eurjchem-2340	436	8	in	in	ADP
eurjchem-2340	436	9	mixed	mixed	ADJ
eurjchem-2340	436	10	acid	acid	NOUN
eurjchem-2340	436	11	is	be	AUX
eurjchem-2340	436	12	δh	δh	ADP
eurjchem-2340	436	13	=	=	PUNCT
eurjchem-2340	436	14	-34	-34	X
eurjchem-2340	436	15	kcal	kcal	PROPN
eurjchem-2340	436	16	/	/	SYM
eurjchem-2340	436	17	mol	mol	PROPN
eurjchem-2340	436	18	(	(	PUNCT
eurjchem-2340	436	19	-142	-142	PROPN
eurjchem-2340	436	20	kj	kj	PROPN
eurjchem-2340	436	21	/	/	SYM
eurjchem-2340	436	22	mol	mol	PROPN
eurjchem-2340	436	23	)	)	PUNCT
eurjchem-2340	437	1	[	[	X
eurjchem-2340	437	2	49	49	NUM
eurjchem-2340	437	3	]	]	PUNCT
eurjchem-2340	437	4	.	.	PUNCT
eurjchem-2340	438	1	according	accord	VERB
eurjchem-2340	438	2	to	to	ADP
eurjchem-2340	438	3	the	the	DET
eurjchem-2340	438	4	results	result	NOUN
eurjchem-2340	438	5	above	above	ADV
eurjchem-2340	438	6	,	,	PUNCT
eurjchem-2340	438	7	the	the	DET
eurjchem-2340	438	8	total	total	ADJ
eurjchem-2340	438	9	nitration	nitration	NOUN
eurjchem-2340	438	10	reaction	reaction	NOUN
eurjchem-2340	438	11	heat	heat	NOUN
eurjchem-2340	438	12	δh	δh	ADP
eurjchem-2340	438	13	released	release	VERB
eurjchem-2340	438	14	by	by	ADP
eurjchem-2340	438	15	the	the	DET
eurjchem-2340	438	16	three	three	NUM
eurjchem-2340	438	17	steps	step	NOUN
eurjchem-2340	438	18	in	in	ADP
eurjchem-2340	438	19	mixed	mixed	ADJ
eurjchem-2340	438	20	acid	acid	NOUN
eurjchem-2340	438	21	or	or	CCONJ
eurjchem-2340	438	22	nitric	nitric	ADJ
eurjchem-2340	438	23	acid	acid	NOUN
eurjchem-2340	438	24	is	be	AUX
eurjchem-2340	438	25	expressed	express	VERB
eurjchem-2340	438	26	as	as	ADP
eurjchem-2340	438	27	equation	equation	NOUN
eurjchem-2340	438	28	(	(	PUNCT
eurjchem-2340	438	29	8)	8)	NUM
eurjchem-2340	438	30	,	,	PUNCT
eurjchem-2340	438	31	δh	δh	ADP
eurjchem-2340	438	32	=	=	PUNCT
eurjchem-2340	438	33	ea	ea	PROPN
eurjchem-2340	438	34	+	+	CCONJ
eurjchem-2340	438	35	δhσ	δhσ	NOUN
eurjchem-2340	438	36	+	+	X
eurjchem-2340	438	37	δhp	δhp	ADJ
eurjchem-2340	438	38	(	(	PUNCT
eurjchem-2340	438	39	8)	8)	NUM
eurjchem-2340	438	40	the	the	DET
eurjchem-2340	438	41	ea	ea	PROPN
eurjchem-2340	438	42	,	,	PUNCT
eurjchem-2340	438	43	δhσ	δhσ	PROPN
eurjchem-2340	438	44	,	,	PUNCT
eurjchem-2340	438	45	δhp	δhp	ADJ
eurjchem-2340	438	46	and	and	CCONJ
eurjchem-2340	438	47	δh	δh	ADP
eurjchem-2340	438	48	data	datum	NOUN
eurjchem-2340	438	49	of	of	ADP
eurjchem-2340	438	50	nitration	nitration	NOUN
eurjchem-2340	438	51	in	in	ADP
eurjchem-2340	438	52	mixed	mixed	ADJ
eurjchem-2340	438	53	acid	acid	NOUN
eurjchem-2340	438	54	and	and	CCONJ
eurjchem-2340	438	55	in	in	ADP
eurjchem-2340	438	56	nitric	nitric	ADJ
eurjchem-2340	438	57	acid	acid	NOUN
eurjchem-2340	438	58	are	be	AUX
eurjchem-2340	438	59	given	give	VERB
eurjchem-2340	438	60	in	in	ADP
eurjchem-2340	438	61	table	table	NOUN
eurjchem-2340	438	62	3	3	NUM
eurjchem-2340	438	63	.	.	PUNCT
eurjchem-2340	439	1	the	the	DET
eurjchem-2340	439	2	released	release	VERB
eurjchem-2340	439	3	nitration	nitration	NOUN
eurjchem-2340	439	4	reaction	reaction	NOUN
eurjchem-2340	439	5	heat	heat	NOUN
eurjchem-2340	439	6	in	in	ADP
eurjchem-2340	439	7	mixed	mixed	ADJ
eurjchem-2340	439	8	acid	acid	NOUN
eurjchem-2340	439	9	is	be	AUX
eurjchem-2340	439	10	δh	δh	ADP
eurjchem-2340	439	11	=	=	SYM
eurjchem-2340	439	12	35	35	NUM
eurjchem-2340	439	13	kcal	kcal	NOUN
eurjchem-2340	439	14	/	/	SYM
eurjchem-2340	439	15	mol	mol	PROPN
eurjchem-2340	439	16	,	,	PUNCT
eurjchem-2340	439	17	which	which	PRON
eurjchem-2340	439	18	is	be	AUX
eurjchem-2340	439	19	good	good	ADJ
eurjchem-2340	439	20	consistent	consistent	ADJ
eurjchem-2340	439	21	with	with	ADP
eurjchem-2340	439	22	the	the	DET
eurjchem-2340	439	23	experimental	experimental	ADJ
eurjchem-2340	439	24	reaction	reaction	NOUN
eurjchem-2340	439	25	heat	heat	NOUN
eurjchem-2340	439	26	δh	δh	ADP
eurjchem-2340	439	27	=	=	PUNCT
eurjchem-2340	439	28	-34	-34	PROPN
eurjchem-2340	439	29	kcal	kcal	PROPN
eurjchem-2340	439	30	/	/	SYM
eurjchem-2340	439	31	mol	mol	PROPN
eurjchem-2340	439	32	.	.	PUNCT
eurjchem-2340	440	1	we	we	PRON
eurjchem-2340	440	2	have	have	AUX
eurjchem-2340	440	3	not	not	PART
eurjchem-2340	440	4	found	find	VERB
eurjchem-2340	440	5	the	the	DET
eurjchem-2340	440	6	experimental	experimental	ADJ
eurjchem-2340	440	7	reaction	reaction	NOUN
eurjchem-2340	440	8	heat	heat	NOUN
eurjchem-2340	440	9	δh	δh	NOUN
eurjchem-2340	440	10	of	of	ADP
eurjchem-2340	440	11	benzene	benzene	NOUN
eurjchem-2340	440	12	nitration	nitration	NOUN
eurjchem-2340	440	13	in	in	ADP
eurjchem-2340	440	14	nitric	nitric	ADJ
eurjchem-2340	440	15	acid	acid	NOUN
eurjchem-2340	440	16	,	,	PUNCT
eurjchem-2340	440	17	and	and	CCONJ
eurjchem-2340	440	18	thus	thus	ADV
eurjchem-2340	440	19	lack	lack	VERB
eurjchem-2340	440	20	a	a	DET
eurjchem-2340	440	21	comparison	comparison	NOUN
eurjchem-2340	440	22	with	with	ADP
eurjchem-2340	440	23	its	its	PRON
eurjchem-2340	440	24	experimental	experimental	ADJ
eurjchem-2340	440	25	data	datum	NOUN
eurjchem-2340	440	26	.	.	PUNCT
eurjchem-2340	441	1	if	if	SCONJ
eurjchem-2340	441	2	there	there	PRON
eurjchem-2340	441	3	is	be	VERB
eurjchem-2340	441	4	no	no	DET
eurjchem-2340	441	5	the	the	DET
eurjchem-2340	441	6	experimental	experimental	ADJ
eurjchem-2340	441	7	result	result	NOUN
eurjchem-2340	441	8	in	in	ADP
eurjchem-2340	441	9	nitric	nitric	ADJ
eurjchem-2340	441	10	acid	acid	NOUN
eurjchem-2340	441	11	so	so	ADV
eurjchem-2340	441	12	far	far	ADV
eurjchem-2340	441	13	,	,	PUNCT
eurjchem-2340	441	14	the	the	DET
eurjchem-2340	441	15	dft	dft	PROPN
eurjchem-2340	441	16	calculation	calculation	NOUN
eurjchem-2340	441	17	result	result	NOUN
eurjchem-2340	441	18	can	can	AUX
eurjchem-2340	441	19	regard	regard	VERB
eurjchem-2340	441	20	as	as	ADP
eurjchem-2340	441	21	a	a	DET
eurjchem-2340	441	22	prediction	prediction	NOUN
eurjchem-2340	441	23	for	for	ADP
eurjchem-2340	441	24	the	the	DET
eurjchem-2340	441	25	reaction	reaction	NOUN
eurjchem-2340	441	26	heat	heat	NOUN
eurjchem-2340	441	27	δh	δh	NOUN
eurjchem-2340	441	28	.	.	PROPN
eurjchem-2340	441	29	3.6	3.6	NUM
eurjchem-2340	441	30	.	.	PUNCT
eurjchem-2340	442	1	a	a	DET
eurjchem-2340	442	2	corrected	correct	VERB
eurjchem-2340	442	3	benzene	benzene	NOUN
eurjchem-2340	442	4	nitration	nitration	NOUN
eurjchem-2340	442	5	three	three	NUM
eurjchem-2340	442	6	-	-	PUNCT
eurjchem-2340	442	7	step	step	NOUN
eurjchem-2340	442	8	mechanism	mechanism	NOUN
eurjchem-2340	442	9	based	base	VERB
eurjchem-2340	442	10	on	on	ADP
eurjchem-2340	442	11	the	the	DET
eurjchem-2340	442	12	above	above	ADJ
eurjchem-2340	442	13	calculation	calculation	NOUN
eurjchem-2340	442	14	results	result	NOUN
eurjchem-2340	442	15	,	,	PUNCT
eurjchem-2340	442	16	the	the	DET
eurjchem-2340	442	17	classic	classic	ADJ
eurjchem-2340	442	18	nitration	nitration	NOUN
eurjchem-2340	442	19	mechanism	mechanism	NOUN
eurjchem-2340	442	20	in	in	ADP
eurjchem-2340	442	21	mixed	mixed	ADJ
eurjchem-2340	442	22	acid	acid	NOUN
eurjchem-2340	442	23	is	be	AUX
eurjchem-2340	442	24	corrected	correct	VERB
eurjchem-2340	442	25	as	as	ADP
eurjchem-2340	442	26	following	follow	VERB
eurjchem-2340	442	27	scheme	scheme	NOUN
eurjchem-2340	442	28	3	3	NUM
eurjchem-2340	442	29	.	.	PUNCT
eurjchem-2340	442	30	the	the	DET
eurjchem-2340	442	31	ea	ea	PROPN
eurjchem-2340	442	32	,	,	PUNCT
eurjchem-2340	442	33	δhσ	δhσ	NOUN
eurjchem-2340	442	34	,	,	PUNCT
eurjchem-2340	442	35	and	and	CCONJ
eurjchem-2340	442	36	δhp	δhp	ADJ
eurjchem-2340	442	37	values	value	NOUN
eurjchem-2340	442	38	(	(	PUNCT
eurjchem-2340	442	39	table	table	NOUN
eurjchem-2340	442	40	3	3	NUM
eurjchem-2340	442	41	,	,	PUNCT
eurjchem-2340	442	42	scheme	scheme	NOUN
eurjchem-2340	442	43	3	3	NUM
eurjchem-2340	442	44	)	)	PUNCT
eurjchem-2340	442	45	are	be	AUX
eurjchem-2340	442	46	from	from	ADP
eurjchem-2340	442	47	the	the	DET
eurjchem-2340	442	48	dft	dft	PROPN
eurjchem-2340	442	49	calculation	calculation	NOUN
eurjchem-2340	442	50	results	result	NOUN
eurjchem-2340	442	51	of	of	ADP
eurjchem-2340	442	52	benzene	benzene	NOUN
eurjchem-2340	442	53	nitration	nitration	NOUN
eurjchem-2340	442	54	in	in	ADP
eurjchem-2340	442	55	hconh2	hconh2	NOUN
eurjchem-2340	442	56	with	with	ADP
eurjchem-2340	442	57	the	the	DET
eurjchem-2340	442	58	highest	high	ADJ
eurjchem-2340	442	59	polarity	polarity	NOUN
eurjchem-2340	442	60	(	(	PUNCT
eurjchem-2340	442	61	ε	ε	PROPN
eurjchem-2340	442	62	=	=	SYM
eurjchem-2340	442	63	108.9	108.9	NUM
eurjchem-2340	442	64	;	;	PUNCT
eurjchem-2340	442	65	h2so4	h2so4	PROPN
eurjchem-2340	442	66	ε	ε	PROPN
eurjchem-2340	443	1	≌	≌	PROPN
eurjchem-2340	443	2	100	100	NUM
eurjchem-2340	443	3	)	)	PUNCT
eurjchem-2340	443	4	.	.	PUNCT
eurjchem-2340	444	1	step	step	NOUN
eurjchem-2340	444	2	1	1	NUM
eurjchem-2340	444	3	shows	show	VERB
eurjchem-2340	444	4	the	the	DET
eurjchem-2340	444	5	formation	formation	NOUN
eurjchem-2340	444	6	of	of	ADP
eurjchem-2340	444	7	nitronium	nitronium	NOUN
eurjchem-2340	444	8	ions	ion	NOUN
eurjchem-2340	444	9	no2	no2	NOUN
eurjchem-2340	444	10	+	+	SYM
eurjchem-2340	444	11	by	by	ADP
eurjchem-2340	444	12	lewis	lewis	PROPN
eurjchem-2340	444	13	collision	collision	PROPN
eurjchem-2340	444	14	of	of	ADP
eurjchem-2340	444	15	hno3	hno3	PROPN
eurjchem-2340	444	16	and	and	CCONJ
eurjchem-2340	444	17	h2so4	h2so4	PROPN
eurjchem-2340	444	18	in	in	ADP
eurjchem-2340	444	19	mixed	mixed	ADJ
eurjchem-2340	444	20	acid	acid	NOUN
eurjchem-2340	444	21	and	and	CCONJ
eurjchem-2340	444	22	the	the	DET
eurjchem-2340	444	23	collision	collision	NOUN
eurjchem-2340	444	24	needs	need	VERB
eurjchem-2340	444	25	to	to	PART
eurjchem-2340	444	26	overcome	overcome	VERB
eurjchem-2340	444	27	a	a	DET
eurjchem-2340	444	28	barrier	barrier	NOUN
eurjchem-2340	444	29	ea	ea	NOUN
eurjchem-2340	444	30	=	=	SYM
eurjchem-2340	444	31	18	18	NUM
eurjchem-2340	444	32	kcal	kcal	NOUN
eurjchem-2340	444	33	/	/	SYM
eurjchem-2340	444	34	mol	mol	PROPN
eurjchem-2340	444	35	.	.	PUNCT
eurjchem-2340	445	1	the	the	DET
eurjchem-2340	445	2	study	study	NOUN
eurjchem-2340	445	3	also	also	ADV
eurjchem-2340	445	4	shows	show	VERB
eurjchem-2340	445	5	how	how	SCONJ
eurjchem-2340	445	6	to	to	PART
eurjchem-2340	445	7	calculate	calculate	VERB
eurjchem-2340	445	8	its	its	PRON
eurjchem-2340	445	9	activation	activation	NOUN
eurjchem-2340	445	10	energy	energy	NOUN
eurjchem-2340	445	11	ea	ea	NOUN
eurjchem-2340	445	12	for	for	ADP
eurjchem-2340	445	13	lewis	lewis	PROPN
eurjchem-2340	445	14	collision	collision	PROPN
eurjchem-2340	445	15	reaction	reaction	NOUN
eurjchem-2340	445	16	(	(	PUNCT
eurjchem-2340	445	17	see	see	VERB
eurjchem-2340	445	18	section	section	NOUN
eurjchem-2340	445	19	3.2	3.2	NUM
eurjchem-2340	445	20	)	)	PUNCT
eurjchem-2340	445	21	.	.	PUNCT
eurjchem-2340	446	1	step	step	NOUN
eurjchem-2340	446	2	2	2	NUM
eurjchem-2340	446	3	is	be	AUX
eurjchem-2340	446	4	the	the	DET
eurjchem-2340	446	5	electrophilic	electrophilic	ADJ
eurjchem-2340	446	6	addition	addition	NOUN
eurjchem-2340	446	7	of	of	ADP
eurjchem-2340	446	8	c6h6	c6h6	NOUN
eurjchem-2340	446	9	+	+	CCONJ
eurjchem-2340	446	10	no2	no2	PROPN
eurjchem-2340	446	11	+	+	PROPN
eurjchem-2340	446	12	,	,	PUNCT
eurjchem-2340	446	13	no2	no2	NOUN
eurjchem-2340	446	14	+	+	CCONJ
eurjchem-2340	446	15	is	be	AUX
eurjchem-2340	446	16	the	the	DET
eurjchem-2340	446	17	electrophile	electrophile	ADJ
eurjchem-2340	446	18	(	(	PUNCT
eurjchem-2340	446	19	scheme	scheme	NOUN
eurjchem-2340	446	20	3	3	NUM
eurjchem-2340	446	21	)	)	PUNCT
eurjchem-2340	446	22	.	.	PUNCT
eurjchem-2340	447	1	the	the	DET
eurjchem-2340	447	2	addition	addition	NOUN
eurjchem-2340	447	3	follows	follow	VERB
eurjchem-2340	447	4	the	the	DET
eurjchem-2340	447	5	transition	transition	NOUN
eurjchem-2340	447	6	state	state	NOUN
eurjchem-2340	447	7	theory	theory	NOUN
eurjchem-2340	447	8	and	and	CCONJ
eurjchem-2340	447	9	needs	need	VERB
eurjchem-2340	447	10	to	to	PART
eurjchem-2340	447	11	overcome	overcome	VERB
eurjchem-2340	447	12	a	a	DET
eurjchem-2340	447	13	low	low	ADJ
eurjchem-2340	447	14	barrier	barrier	NOUN
eurjchem-2340	447	15	δe	δe	NOUN
eurjchem-2340	447	16	*	*	NOUN
eurjchem-2340	447	17	=	=	SYM
eurjchem-2340	447	18	7	7	NUM
eurjchem-2340	447	19	kcal	kcal	NOUN
eurjchem-2340	447	20	/	/	SYM
eurjchem-2340	447	21	mol	mol	PROPN
eurjchem-2340	447	22	.	.	PUNCT
eurjchem-2340	448	1	the	the	DET
eurjchem-2340	448	2	product	product	NOUN
eurjchem-2340	448	3	is	be	AUX
eurjchem-2340	448	4	an	an	DET
eurjchem-2340	448	5	σ	σ	NOUN
eurjchem-2340	448	6	-	-	PUNCT
eurjchem-2340	448	7	complex	complex	ADJ
eurjchem-2340	448	8	c6h6	c6h6	NOUN
eurjchem-2340	448	9	-	-	NOUN
eurjchem-2340	448	10	no2	no2	NOUN
eurjchem-2340	448	11	+	+	NOUN
eurjchem-2340	448	12	.	.	PUNCT
eurjchem-2340	449	1	the	the	DET
eurjchem-2340	449	2	activation	activation	NOUN
eurjchem-2340	449	3	barrier	barrier	NOUN
eurjchem-2340	449	4	δe	δe	NOUN
eurjchem-2340	449	5	*	*	PROPN
eurjchem-2340	449	6	of	of	ADP
eurjchem-2340	449	7	the	the	DET
eurjchem-2340	449	8	generating	generating	PROPN
eurjchem-2340	449	9	σ	σ	PROPN
eurjchem-2340	449	10	-	-	PUNCT
eurjchem-2340	449	11	complex	complex	NOUN
eurjchem-2340	449	12	also	also	ADV
eurjchem-2340	449	13	is	be	AUX
eurjchem-2340	449	14	consistent	consistent	ADJ
eurjchem-2340	449	15	with	with	ADP
eurjchem-2340	449	16	sheats	sheat	NOUN
eurjchem-2340	449	17	’s	’s	PART
eurjchem-2340	449	18	that	that	PRON
eurjchem-2340	449	19	obtained	obtain	VERB
eurjchem-2340	449	20	by	by	ADP
eurjchem-2340	449	21	stopped	stop	VERB
eurjchem-2340	449	22	flow	flow	NOUN
eurjchem-2340	449	23	spectrometer	spectrometer	NOUN
eurjchem-2340	450	1	[	[	X
eurjchem-2340	450	2	22	22	NUM
eurjchem-2340	450	3	]	]	PUNCT
eurjchem-2340	450	4	.	.	PUNCT
eurjchem-2340	451	1	generating	generate	VERB
eurjchem-2340	451	2	σ	σ	NOUN
eurjchem-2340	451	3	-	-	PUNCT
eurjchem-2340	451	4	complex	complex	NOUN
eurjchem-2340	451	5	is	be	AUX
eurjchem-2340	451	6	an	an	DET
eurjchem-2340	451	7	exothermic	exothermic	ADJ
eurjchem-2340	451	8	reaction	reaction	NOUN
eurjchem-2340	451	9	,	,	PUNCT
eurjchem-2340	451	10	δhσ	δhσ	NOUN
eurjchem-2340	451	11	=	=	SYM
eurjchem-2340	451	12	-10	-10	SYM
eurjchem-2340	451	13	kcal	kcal	NOUN
eurjchem-2340	451	14	/	/	SYM
eurjchem-2340	451	15	mol	mol	PROPN
eurjchem-2340	451	16	.	.	PUNCT
eurjchem-2340	452	1	therefore	therefore	ADV
eurjchem-2340	452	2	,	,	PUNCT
eurjchem-2340	452	3	the	the	DET
eurjchem-2340	452	4	σ	σ	NOUN
eurjchem-2340	452	5	-	-	PUNCT
eurjchem-2340	452	6	complex	complex	NOUN
eurjchem-2340	452	7	is	be	AUX
eurjchem-2340	452	8	a	a	DET
eurjchem-2340	452	9	stable	stable	ADJ
eurjchem-2340	452	10	intermediate	intermediate	NOUN
eurjchem-2340	452	11	,	,	PUNCT
eurjchem-2340	452	12	which	which	PRON
eurjchem-2340	452	13	agrees	agree	VERB
eurjchem-2340	452	14	with	with	ADP
eurjchem-2340	452	15	the	the	DET
eurjchem-2340	452	16	experimental	experimental	ADJ
eurjchem-2340	452	17	facts	fact	NOUN
eurjchem-2340	452	18	[	[	X
eurjchem-2340	452	19	23	23	NUM
eurjchem-2340	452	20	]	]	PUNCT
eurjchem-2340	452	21	.	.	PUNCT
eurjchem-2340	453	1	50	50	NUM
eurjchem-2340	453	2	hongchang	hongchang	PROPN
eurjchem-2340	453	3	shi	shi	PROPN
eurjchem-2340	453	4	/	/	SYM
eurjchem-2340	453	5	european	european	PROPN
eurjchem-2340	453	6	journal	journal	PROPN
eurjchem-2340	453	7	of	of	ADP
eurjchem-2340	453	8	chemistry	chemistry	NOUN
eurjchem-2340	453	9	14	14	NUM
eurjchem-2340	453	10	(	(	PUNCT
eurjchem-2340	453	11	1	1	NUM
eurjchem-2340	453	12	)	)	PUNCT
eurjchem-2340	453	13	(	(	PUNCT
eurjchem-2340	453	14	2023	2023	NUM
eurjchem-2340	453	15	)	)	PUNCT
eurjchem-2340	453	16	39	39	NUM
eurjchem-2340	453	17	-	-	SYM
eurjchem-2340	453	18	52	52	NUM
eurjchem-2340	453	19	2023	2023	NUM
eurjchem-2340	453	20	–	–	PUNCT
eurjchem-2340	453	21	european	european	ADJ
eurjchem-2340	453	22	journal	journal	NOUN
eurjchem-2340	453	23	of	of	ADP
eurjchem-2340	453	24	chemistry	chemistry	NOUN
eurjchem-2340	453	25	–	–	PUNCT
eurjchem-2340	453	26	cc	cc	NOUN
eurjchem-2340	453	27	by	by	ADP
eurjchem-2340	453	28	nc	nc	PROPN
eurjchem-2340	453	29	–	–	PUNCT
eurjchem-2340	453	30	doi	doi	NOUN
eurjchem-2340	453	31	:	:	PUNCT
eurjchem-2340	453	32	10.5155	10.5155	NUM
eurjchem-2340	453	33	/	/	SYM
eurjchem-2340	453	34	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	453	35	-	-	ADJ
eurjchem-2340	453	36	52.2340	52.2340	NUM
eurjchem-2340	453	37	c6h6	c6h6	NOUN
eurjchem-2340	453	38	-	-	PUNCT
eurjchem-2340	453	39	no2	no2	NOUN
eurjchem-2340	453	40	+	+	CCONJ
eurjchem-2340	453	41	+	+	NUM
eurjchem-2340	453	42	hso4	hso4	PROPN
eurjchem-2340	453	43	⎺	⎺	PROPN
eurjchem-2340	453	44	optimized	optimize	VERB
eurjchem-2340	453	45	initial	initial	ADJ
eurjchem-2340	453	46	structure	structure	NOUN
eurjchem-2340	453	47	e1	e1	NOUN
eurjchem-2340	453	48	=	=	SYM
eurjchem-2340	453	49	-1136.310969	-1136.310969	PROPN
eurjchem-2340	453	50	a.u	a.u	PROPN
eurjchem-2340	453	51	.	.	PROPN
eurjchem-2340	453	52	c6h5	c6h5	PROPN
eurjchem-2340	453	53	-	-	NOUN
eurjchem-2340	453	54	no2	no2	NOUN
eurjchem-2340	453	55	+	+	CCONJ
eurjchem-2340	453	56	h2so4	h2so4	PROPN
eurjchem-2340	453	57	optimized	optimize	VERB
eurjchem-2340	453	58	product	product	NOUN
eurjchem-2340	453	59	structure	structure	NOUN
eurjchem-2340	453	60	ep	ep	PROPN
eurjchem-2340	454	1	=	=	PUNCT
eurjchem-2340	454	2	-1136.379747	-1136.379747	PROPN
eurjchem-2340	454	3	a.u	a.u	PROPN
eurjchem-2340	454	4	.	.	NOUN
eurjchem-2340	454	5	1	1	NUM
eurjchem-2340	454	6	2	2	NUM
eurjchem-2340	454	7	c6h6	c6h6	NOUN
eurjchem-2340	454	8	-	-	PUNCT
eurjchem-2340	454	9	no2	no2	NOUN
eurjchem-2340	454	10	+	+	CCONJ
eurjchem-2340	454	11	+	+	CCONJ
eurjchem-2340	454	12	no3	no3	PROPN
eurjchem-2340	454	13	⎺	⎺	PROPN
eurjchem-2340	454	14	optimized	optimize	VERB
eurjchem-2340	454	15	initial	initial	ADJ
eurjchem-2340	454	16	structure	structure	NOUN
eurjchem-2340	454	17	e1	e1	NOUN
eurjchem-2340	454	18	=	=	PUNCT
eurjchem-2340	454	19	-717.088022	-717.088022	PROPN
eurjchem-2340	454	20	a.u	a.u	PROPN
eurjchem-2340	454	21	.	.	PROPN
eurjchem-2340	454	22	c6h5	c6h5	PROPN
eurjchem-2340	454	23	-	-	NOUN
eurjchem-2340	454	24	no2	no2	NOUN
eurjchem-2340	454	25	+	+	CCONJ
eurjchem-2340	454	26	hno3	hno3	ADJ
eurjchem-2340	454	27	optimized	optimize	VERB
eurjchem-2340	454	28	product	product	NOUN
eurjchem-2340	454	29	structure	structure	NOUN
eurjchem-2340	455	1	ep	ep	NOUN
eurjchem-2340	455	2	=	=	SYM
eurjchem-2340	455	3	-717.167531	-717.167531	PROPN
eurjchem-2340	455	4	a.u	a.u	PROPN
eurjchem-2340	455	5	.	.	NOUN
eurjchem-2340	455	6	3	3	NUM
eurjchem-2340	455	7	4	4	NUM
eurjchem-2340	455	8	c6h6	c6h6	NOUN
eurjchem-2340	455	9	-	-	PUNCT
eurjchem-2340	455	10	no2	no2	NOUN
eurjchem-2340	455	11	+	+	CCONJ
eurjchem-2340	455	12	+	+	NUM
eurjchem-2340	455	13	h2o	h2o	PROPN
eurjchem-2340	455	14	optimized	optimize	VERB
eurjchem-2340	455	15	initial	initial	ADJ
eurjchem-2340	455	16	structure	structure	NOUN
eurjchem-2340	455	17	e1	e1	NOUN
eurjchem-2340	455	18	=	=	SYM
eurjchem-2340	455	19	-513.105180	-513.105180	PROPN
eurjchem-2340	455	20	a.u	a.u	PROPN
eurjchem-2340	455	21	.	.	PROPN
eurjchem-2340	456	1	c6h5	c6h5	PROPN
eurjchem-2340	456	2	-	-	NOUN
eurjchem-2340	456	3	no2	no2	NOUN
eurjchem-2340	456	4	+	+	CCONJ
eurjchem-2340	456	5	h3o+	h3o+	NOUN
eurjchem-2340	456	6	optimized	optimize	VERB
eurjchem-2340	456	7	product	product	NOUN
eurjchem-2340	456	8	structure	structure	NOUN
eurjchem-2340	456	9	ep	ep	NOUN
eurjchem-2340	456	10	=	=	PUNCT
eurjchem-2340	456	11	-513.140748	-513.140748	NUM
eurjchem-2340	456	12	a.u	a.u	PROPN
eurjchem-2340	456	13	.	.	NOUN
eurjchem-2340	456	14	5	5	NUM
eurjchem-2340	456	15	6	6	NUM
eurjchem-2340	456	16	figure	figure	NOUN
eurjchem-2340	456	17	11	11	NUM
eurjchem-2340	456	18	.	.	PUNCT
eurjchem-2340	457	1	systems	system	NOUN
eurjchem-2340	457	2	1	1	NUM
eurjchem-2340	457	3	,	,	PUNCT
eurjchem-2340	457	4	3	3	NUM
eurjchem-2340	457	5	and	and	CCONJ
eurjchem-2340	457	6	5	5	NUM
eurjchem-2340	457	7	are	be	AUX
eurjchem-2340	457	8	the	the	DET
eurjchem-2340	457	9	optimized	optimize	VERB
eurjchem-2340	457	10	initial	initial	ADJ
eurjchem-2340	457	11	structure	structure	NOUN
eurjchem-2340	457	12	of	of	ADP
eurjchem-2340	457	13	σ	σ	PROPN
eurjchem-2340	457	14	-	-	PUNCT
eurjchem-2340	457	15	c6h6	c6h6	NOUN
eurjchem-2340	457	16	-	-	PUNCT
eurjchem-2340	457	17	no2	no2	NOUN
eurjchem-2340	457	18	+	+	X
eurjchem-2340	458	1	+	+	CCONJ
eurjchem-2340	458	2	hso4or	hso4or	PRON
eurjchem-2340	458	3	+	+	NUM
eurjchem-2340	458	4	no3or	no3or	NOUN
eurjchem-2340	458	5	+	+	ADJ
eurjchem-2340	458	6	h2o	h2o	NOUN
eurjchem-2340	458	7	.	.	PUNCT
eurjchem-2340	459	1	systems	system	NOUN
eurjchem-2340	459	2	2	2	NUM
eurjchem-2340	459	3	,	,	PUNCT
eurjchem-2340	459	4	4	4	NUM
eurjchem-2340	459	5	,	,	PUNCT
eurjchem-2340	459	6	and	and	CCONJ
eurjchem-2340	459	7	6	6	NUM
eurjchem-2340	459	8	are	be	AUX
eurjchem-2340	459	9	the	the	DET
eurjchem-2340	459	10	optimized	optimize	VERB
eurjchem-2340	459	11	product	product	NOUN
eurjchem-2340	459	12	structure	structure	NOUN
eurjchem-2340	459	13	.	.	PUNCT
eurjchem-2340	460	1	the	the	DET
eurjchem-2340	460	2	solvent	solvent	NOUN
eurjchem-2340	460	3	is	be	AUX
eurjchem-2340	460	4	hconh2	hconh2	NOUN
eurjchem-2340	460	5	.	.	PUNCT
eurjchem-2340	461	1	the	the	DET
eurjchem-2340	461	2	bond	bond	NOUN
eurjchem-2340	461	3	distance	distance	NOUN
eurjchem-2340	461	4	is	be	AUX
eurjchem-2340	461	5	in	in	ADP
eurjchem-2340	461	6	aå	aå	ADV
eurjchem-2340	461	7	.	.	PUNCT
eurjchem-2340	462	1	angle	angle	NOUN
eurjchem-2340	462	2	is	be	AUX
eurjchem-2340	462	3	in	in	ADP
eurjchem-2340	462	4	degree	degree	NOUN
eurjchem-2340	462	5	.	.	PUNCT
eurjchem-2340	463	1	the	the	DET
eurjchem-2340	463	2	atom	atom	NOUN
eurjchem-2340	463	3	coordinate	coordinate	NOUN
eurjchem-2340	463	4	tables	table	NOUN
eurjchem-2340	463	5	of	of	ADP
eurjchem-2340	463	6	1	1	NUM
eurjchem-2340	463	7	-	-	SYM
eurjchem-2340	463	8	6	6	NUM
eurjchem-2340	463	9	are	be	AUX
eurjchem-2340	463	10	given	give	VERB
eurjchem-2340	463	11	in	in	ADP
eurjchem-2340	463	12	the	the	DET
eurjchem-2340	463	13	supplementary	supplementary	ADJ
eurjchem-2340	463	14	material	material	NOUN
eurjchem-2340	463	15	,	,	PUNCT
eurjchem-2340	463	16	s6	s6	PROPN
eurjchem-2340	463	17	.	.	PUNCT
eurjchem-2340	464	1	scheme	scheme	PROPN
eurjchem-2340	464	2	3	3	NUM
eurjchem-2340	464	3	.	.	PUNCT
eurjchem-2340	465	1	a	a	DET
eurjchem-2340	465	2	corrected	correct	VERB
eurjchem-2340	465	3	three	three	NUM
eurjchem-2340	465	4	-	-	PUNCT
eurjchem-2340	465	5	step	step	NOUN
eurjchem-2340	465	6	mechanism	mechanism	NOUN
eurjchem-2340	465	7	of	of	ADP
eurjchem-2340	465	8	benzene	benzene	NOUN
eurjchem-2340	465	9	nitration	nitration	NOUN
eurjchem-2340	465	10	in	in	ADP
eurjchem-2340	465	11	mixed	mixed	ADJ
eurjchem-2340	465	12	acid	acid	NOUN
eurjchem-2340	465	13	(	(	PUNCT
eurjchem-2340	465	14	hno3	hno3	PROPN
eurjchem-2340	465	15	+	+	CCONJ
eurjchem-2340	465	16	h2so4	h2so4	PROPN
eurjchem-2340	465	17	)	)	PUNCT
eurjchem-2340	465	18	obtained	obtain	VERB
eurjchem-2340	465	19	by	by	ADP
eurjchem-2340	465	20	dft	dft	PROPN
eurjchem-2340	465	21	calculation	calculation	NOUN
eurjchem-2340	465	22	at	at	ADP
eurjchem-2340	465	23	the	the	DET
eurjchem-2340	465	24	lc	lc	PROPN
eurjchem-2340	465	25	-	-	PUNCT
eurjchem-2340	465	26	whpbe/6	whpbe/6	PROPN
eurjchem-2340	465	27	-	-	PUNCT
eurjchem-2340	465	28	311++g(d	311++g(d	PROPN
eurjchem-2340	465	29	,	,	PUNCT
eurjchem-2340	465	30	p	p	NOUN
eurjchem-2340	465	31	)	)	PUNCT
eurjchem-2340	465	32	level	level	NOUN
eurjchem-2340	465	33	.	.	PUNCT
eurjchem-2340	466	1	2.455	2.455	NUM
eurjchem-2340	466	2	1.115	1.115	NUM
eurjchem-2340	466	3	h	h	PROPN
eurjchem-2340	466	4	2.103	2.103	NUM
eurjchem-2340	466	5	hso4	hso4	PROPN
eurjchem-2340	466	6	126.4	126.4	NUM
eurjchem-2340	466	7	c6h6	c6h6	NOUN
eurjchem-2340	466	8	no2	no2	NOUN
eurjchem-2340	466	9	+	+	CCONJ
eurjchem-2340	467	1	+	+	CCONJ
eurjchem-2340	467	2	h	h	NOUN
eurjchem-2340	467	3	1.472	1.472	NUM
eurjchem-2340	467	4	c6h5no2	c6h5no2	NOUN
eurjchem-2340	467	5	2.433	2.433	NUM
eurjchem-2340	467	6	h	h	NOUN
eurjchem-2340	467	7	h2so4	h2so4	PROPN
eurjchem-2340	467	8	h	h	PROPN
eurjchem-2340	467	9	124.3	124.3	NUM
eurjchem-2340	467	10	1.515	1.515	NUM
eurjchem-2340	467	11	c6h6	c6h6	NOUN
eurjchem-2340	467	12	no2	no2	NOUN
eurjchem-2340	467	13	+	+	CCONJ
eurjchem-2340	467	14	2.223	2.223	NUM
eurjchem-2340	467	15	h	h	NOUN
eurjchem-2340	468	1	+	+	CCONJ
eurjchem-2340	468	2	no	no	DET
eurjchem-2340	468	3	no3	no3	NOUN
eurjchem-2340	468	4	126.3	126.3	NUM
eurjchem-2340	468	5	c	c	NOUN
eurjchem-2340	468	6	h	h	NOUN
eurjchem-2340	469	1	no	no	INTJ
eurjchem-2340	470	1	+	+	X
eurjchem-2340	470	2	+	+	NUM
eurjchem-2340	470	3	2.322	2.322	NUM
eurjchem-2340	470	4	1.115	1.115	NUM
eurjchem-2340	470	5	1.471	1.471	NUM
eurjchem-2340	470	6	c6h5no22.771	c6h5no22.771	NOUN
eurjchem-2340	470	7	h	h	PROPN
eurjchem-2340	470	8	hno3	hno3	PROPN
eurjchem-2340	470	9	124.0	124.0	NUM
eurjchem-2340	471	1	2.690	2.690	NUM
eurjchem-2340	471	2	1.515	1.515	NUM
eurjchem-2340	471	3	1.116	1.116	NUM
eurjchem-2340	471	4	h	h	NOUN
eurjchem-2340	471	5	2.682	2.682	NUM
eurjchem-2340	471	6	h2o	h2o	PROPN
eurjchem-2340	471	7	126.4	126.4	NUM
eurjchem-2340	471	8	c6h6	c6h6	NOUN
eurjchem-2340	471	9	no2	no2	NOUN
eurjchem-2340	471	10	+	+	CCONJ
eurjchem-2340	471	11	+	+	NUM
eurjchem-2340	471	12	2.283	2.283	NUM
eurjchem-2340	471	13	1.473	1.473	NUM
eurjchem-2340	471	14	c6h5no2	c6h5no2	NOUN
eurjchem-2340	471	15	2.137	2.137	NUM
eurjchem-2340	471	16	h	h	NOUN
eurjchem-2340	471	17	h3o+	h3o+	PROPN
eurjchem-2340	471	18	124.2	124.2	NUM
eurjchem-2340	471	19	hongchang	hongchang	PROPN
eurjchem-2340	471	20	shi	shi	PROPN
eurjchem-2340	471	21	/	/	SYM
eurjchem-2340	471	22	european	european	PROPN
eurjchem-2340	471	23	journal	journal	PROPN
eurjchem-2340	471	24	of	of	ADP
eurjchem-2340	471	25	chemistry	chemistry	NOUN
eurjchem-2340	471	26	14	14	NUM
eurjchem-2340	471	27	(	(	PUNCT
eurjchem-2340	471	28	1	1	NUM
eurjchem-2340	471	29	)	)	PUNCT
eurjchem-2340	471	30	(	(	PUNCT
eurjchem-2340	471	31	2023	2023	NUM
eurjchem-2340	471	32	)	)	PUNCT
eurjchem-2340	471	33	39	39	NUM
eurjchem-2340	471	34	-	-	SYM
eurjchem-2340	471	35	52	52	NUM
eurjchem-2340	471	36	51	51	NUM
eurjchem-2340	471	37	2023	2023	NUM
eurjchem-2340	471	38	–	–	PUNCT
eurjchem-2340	471	39	european	european	ADJ
eurjchem-2340	471	40	journal	journal	NOUN
eurjchem-2340	471	41	of	of	ADP
eurjchem-2340	471	42	chemistry	chemistry	NOUN
eurjchem-2340	471	43	–	–	PUNCT
eurjchem-2340	471	44	cc	cc	NOUN
eurjchem-2340	471	45	by	by	ADP
eurjchem-2340	471	46	nc	nc	PROPN
eurjchem-2340	471	47	–	–	PUNCT
eurjchem-2340	471	48	doi	doi	NOUN
eurjchem-2340	471	49	:	:	PUNCT
eurjchem-2340	471	50	10.5155	10.5155	NUM
eurjchem-2340	471	51	/	/	SYM
eurjchem-2340	471	52	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	471	53	-	-	NOUN
eurjchem-2340	471	54	52.2340	52.2340	NUM
eurjchem-2340	471	55	the	the	DET
eurjchem-2340	471	56	dft	dft	PROPN
eurjchem-2340	471	57	calculation	calculation	NOUN
eurjchem-2340	471	58	found	find	VERB
eurjchem-2340	471	59	that	that	SCONJ
eurjchem-2340	471	60	the	the	DET
eurjchem-2340	471	61	nature	nature	NOUN
eurjchem-2340	471	62	of	of	ADP
eurjchem-2340	471	63	the	the	DET
eurjchem-2340	471	64	electrophilic	electrophilic	ADJ
eurjchem-2340	471	65	addition	addition	NOUN
eurjchem-2340	471	66	of	of	ADP
eurjchem-2340	471	67	the	the	DET
eurjchem-2340	471	68	generated	generate	VERB
eurjchem-2340	471	69	σ	σ	PROPN
eurjchem-2340	471	70	-	-	PUNCT
eurjchem-2340	471	71	complex	complex	NOUN
eurjchem-2340	471	72	is	be	AUX
eurjchem-2340	471	73	the	the	DET
eurjchem-2340	471	74	transfer	transfer	NOUN
eurjchem-2340	471	75	of	of	ADP
eurjchem-2340	471	76	the	the	DET
eurjchem-2340	471	77	homo-1	homo-1	PROPN
eurjchem-2340	471	78	electrons	electron	NOUN
eurjchem-2340	471	79	of	of	ADP
eurjchem-2340	471	80	c6h6	c6h6	NOUN
eurjchem-2340	471	81	to	to	ADP
eurjchem-2340	471	82	the	the	DET
eurjchem-2340	471	83	lumo	lumo	NOUN
eurjchem-2340	471	84	of	of	ADP
eurjchem-2340	471	85	no2	no2	NOUN
eurjchem-2340	471	86	+	+	PROPN
eurjchem-2340	471	87	.	.	PUNCT
eurjchem-2340	472	1	the	the	DET
eurjchem-2340	472	2	inverse	inverse	NOUN
eurjchem-2340	472	3	barrier	barrier	NOUN
eurjchem-2340	472	4	δer	δer	PROPN
eurjchem-2340	472	5	*	*	PUNCT
eurjchem-2340	472	6	=	=	SYM
eurjchem-2340	472	7	17	17	NUM
eurjchem-2340	472	8	kcal	kcal	NOUN
eurjchem-2340	472	9	/	/	SYM
eurjchem-2340	472	10	mol	mol	PROPN
eurjchem-2340	472	11	is	be	AUX
eurjchem-2340	472	12	much	much	ADV
eurjchem-2340	472	13	higher	high	ADJ
eurjchem-2340	472	14	than	than	ADP
eurjchem-2340	472	15	the	the	DET
eurjchem-2340	472	16	addition	addition	NOUN
eurjchem-2340	472	17	barrier	barrier	NOUN
eurjchem-2340	472	18	δe	δe	NOUN
eurjchem-2340	472	19	*	*	NOUN
eurjchem-2340	472	20	=	=	SYM
eurjchem-2340	472	21	7	7	NUM
eurjchem-2340	472	22	kcal	kcal	NOUN
eurjchem-2340	472	23	/	/	SYM
eurjchem-2340	472	24	mol	mol	PROPN
eurjchem-2340	472	25	,	,	PUNCT
eurjchem-2340	472	26	and	and	CCONJ
eurjchem-2340	472	27	thus	thus	ADV
eurjchem-2340	472	28	step	step	NOUN
eurjchem-2340	472	29	2	2	NUM
eurjchem-2340	472	30	is	be	AUX
eurjchem-2340	472	31	not	not	PART
eurjchem-2340	472	32	a	a	DET
eurjchem-2340	472	33	chemical	chemical	NOUN
eurjchem-2340	472	34	equilibrium	equilibrium	NOUN
eurjchem-2340	472	35	,	,	PUNCT
eurjchem-2340	472	36	is	be	AUX
eurjchem-2340	472	37	a	a	DET
eurjchem-2340	472	38	one	one	NUM
eurjchem-2340	472	39	-	-	PUNCT
eurjchem-2340	472	40	way	way	NOUN
eurjchem-2340	472	41	reaction	reaction	NOUN
eurjchem-2340	472	42	(	(	PUNCT
eurjchem-2340	472	43	scheme	scheme	NOUN
eurjchem-2340	472	44	3	3	NUM
eurjchem-2340	472	45	)	)	PUNCT
eurjchem-2340	472	46	.	.	PUNCT
eurjchem-2340	473	1	step	step	NOUN
eurjchem-2340	473	2	3	3	NUM
eurjchem-2340	473	3	is	be	AUX
eurjchem-2340	473	4	a	a	DET
eurjchem-2340	473	5	spontaneous	spontaneous	ADJ
eurjchem-2340	473	6	lewis	lewis	PROPN
eurjchem-2340	473	7	acid	acid	NOUN
eurjchem-2340	473	8	-	-	PUNCT
eurjchem-2340	473	9	base	base	NOUN
eurjchem-2340	473	10	neutralization	neutralization	NOUN
eurjchem-2340	473	11	,	,	PUNCT
eurjchem-2340	473	12	and	and	CCONJ
eurjchem-2340	473	13	is	be	AUX
eurjchem-2340	473	14	a	a	DET
eurjchem-2340	473	15	strongly	strongly	ADV
eurjchem-2340	473	16	exothermic	exothermic	ADJ
eurjchem-2340	473	17	reaction	reaction	NOUN
eurjchem-2340	473	18	δhp	δhp	VERB
eurjchem-2340	473	19	=	=	SYM
eurjchem-2340	473	20	-43	-43	SYM
eurjchem-2340	473	21	kcal	kcal	PROPN
eurjchem-2340	473	22	/	/	SYM
eurjchem-2340	473	23	mol	mol	PROPN
eurjchem-2340	473	24	,	,	PUNCT
eurjchem-2340	473	25	and	and	CCONJ
eurjchem-2340	473	26	thus	thus	ADV
eurjchem-2340	473	27	it	it	PRON
eurjchem-2340	473	28	also	also	ADV
eurjchem-2340	473	29	is	be	AUX
eurjchem-2340	473	30	a	a	DET
eurjchem-2340	473	31	one	one	NUM
eurjchem-2340	473	32	-	-	PUNCT
eurjchem-2340	473	33	way	way	NOUN
eurjchem-2340	473	34	reaction	reaction	NOUN
eurjchem-2340	473	35	(	(	PUNCT
eurjchem-2340	473	36	scheme	scheme	NOUN
eurjchem-2340	473	37	3	3	NUM
eurjchem-2340	473	38	)	)	PUNCT
eurjchem-2340	473	39	.	.	PUNCT
eurjchem-2340	474	1	the	the	DET
eurjchem-2340	474	2	results	result	NOUN
eurjchem-2340	474	3	of	of	ADP
eurjchem-2340	474	4	the	the	DET
eurjchem-2340	474	5	dft	dft	PROPN
eurjchem-2340	474	6	calculation	calculation	NOUN
eurjchem-2340	474	7	indicate	indicate	VERB
eurjchem-2340	474	8	that	that	SCONJ
eurjchem-2340	474	9	the	the	DET
eurjchem-2340	474	10	rate	rate	NOUN
eurjchem-2340	474	11	control	control	NOUN
eurjchem-2340	474	12	step	step	NOUN
eurjchem-2340	474	13	of	of	ADP
eurjchem-2340	474	14	benzene	benzene	NOUN
eurjchem-2340	474	15	nitration	nitration	NOUN
eurjchem-2340	474	16	is	be	AUX
eurjchem-2340	474	17	not	not	PART
eurjchem-2340	474	18	step	step	NOUN
eurjchem-2340	474	19	2	2	NUM
eurjchem-2340	474	20	of	of	ADP
eurjchem-2340	474	21	generating	generate	VERB
eurjchem-2340	474	22	σ	σ	NOUN
eurjchem-2340	474	23	-	-	PUNCT
eurjchem-2340	474	24	complex	complex	NOUN
eurjchem-2340	474	25	,	,	PUNCT
eurjchem-2340	474	26	but	but	CCONJ
eurjchem-2340	474	27	is	be	AUX
eurjchem-2340	474	28	step	step	NOUN
eurjchem-2340	474	29	1	1	NUM
eurjchem-2340	474	30	of	of	ADP
eurjchem-2340	474	31	generating	generate	VERB
eurjchem-2340	474	32	no2	no2	NOUN
eurjchem-2340	474	33	+	+	CCONJ
eurjchem-2340	474	34	(	(	PUNCT
eurjchem-2340	474	35	scheme	scheme	NOUN
eurjchem-2340	474	36	3	3	NUM
eurjchem-2340	474	37	)	)	PUNCT
eurjchem-2340	474	38	.	.	PUNCT
eurjchem-2340	475	1	quantum	quantum	ADJ
eurjchem-2340	475	2	chemistry	chemistry	NOUN
eurjchem-2340	475	3	calculations	calculation	NOUN
eurjchem-2340	475	4	can	can	AUX
eurjchem-2340	475	5	obtain	obtain	VERB
eurjchem-2340	475	6	the	the	DET
eurjchem-2340	475	7	barrier	barrier	NOUN
eurjchem-2340	475	8	or	or	CCONJ
eurjchem-2340	475	9	reaction	reaction	NOUN
eurjchem-2340	475	10	heat	heat	NOUN
eurjchem-2340	475	11	of	of	ADP
eurjchem-2340	475	12	each	each	DET
eurjchem-2340	475	13	step	step	NOUN
eurjchem-2340	475	14	,	,	PUNCT
eurjchem-2340	475	15	but	but	CCONJ
eurjchem-2340	475	16	it	it	PRON
eurjchem-2340	475	17	is	be	AUX
eurjchem-2340	475	18	impossible	impossible	ADJ
eurjchem-2340	475	19	to	to	PART
eurjchem-2340	475	20	get	get	VERB
eurjchem-2340	475	21	these	these	DET
eurjchem-2340	475	22	data	datum	NOUN
eurjchem-2340	475	23	using	use	VERB
eurjchem-2340	475	24	classical	classical	ADJ
eurjchem-2340	475	25	research	research	NOUN
eurjchem-2340	475	26	methods	method	NOUN
eurjchem-2340	475	27	.	.	PUNCT
eurjchem-2340	476	1	chemical	chemical	ADJ
eurjchem-2340	476	2	kinetic	kinetic	ADJ
eurjchem-2340	476	3	study	study	NOUN
eurjchem-2340	476	4	[	[	X
eurjchem-2340	476	5	15	15	NUM
eurjchem-2340	476	6	]	]	PUNCT
eurjchem-2340	476	7	shows	show	VERB
eurjchem-2340	476	8	that	that	SCONJ
eurjchem-2340	476	9	benzene	benzene	NOUN
eurjchem-2340	476	10	nitration	nitration	NOUN
eurjchem-2340	476	11	exhibits	exhibit	VERB
eurjchem-2340	476	12	second	second	ADJ
eurjchem-2340	476	13	-	-	PUNCT
eurjchem-2340	476	14	order	order	NOUN
eurjchem-2340	476	15	kinetics	kinetic	NOUN
eurjchem-2340	476	16	in	in	ADP
eurjchem-2340	476	17	sulfuric	sulfuric	ADJ
eurjchem-2340	476	18	acid	acid	NOUN
eurjchem-2340	476	19	,	,	PUNCT
eurjchem-2340	476	20	v	v	NOUN
eurjchem-2340	476	21	=	=	SYM
eurjchem-2340	476	22	k×[c6h6]×[hno3	k×[c6h6]×[hno3	PROPN
eurjchem-2340	476	23	]	]	PUNCT
eurjchem-2340	476	24	.	.	PUNCT
eurjchem-2340	477	1	step	step	NOUN
eurjchem-2340	477	2	1	1	NUM
eurjchem-2340	477	3	in	in	ADP
eurjchem-2340	477	4	scheme	scheme	NOUN
eurjchem-2340	477	5	3	3	NUM
eurjchem-2340	477	6	shows	show	VERB
eurjchem-2340	477	7	that	that	SCONJ
eurjchem-2340	477	8	the	the	DET
eurjchem-2340	477	9	[	[	X
eurjchem-2340	477	10	no2	no2	NOUN
eurjchem-2340	477	11	+	+	X
eurjchem-2340	477	12	]	]	X
eurjchem-2340	477	13	is	be	AUX
eurjchem-2340	477	14	proportional	proportional	ADJ
eurjchem-2340	477	15	to	to	ADP
eurjchem-2340	477	16	[	[	X
eurjchem-2340	477	17	hno3	hno3	NOUN
eurjchem-2340	477	18	]	]	X
eurjchem-2340	477	19	,	,	PUNCT
eurjchem-2340	477	20	and	and	CCONJ
eurjchem-2340	477	21	the	the	DET
eurjchem-2340	477	22	probability	probability	NOUN
eurjchem-2340	477	23	of	of	ADP
eurjchem-2340	477	24	forming	form	VERB
eurjchem-2340	477	25	σ	σ	PROPN
eurjchem-2340	477	26	-	-	PUNCT
eurjchem-2340	477	27	complex	complex	NOUN
eurjchem-2340	477	28	is	be	AUX
eurjchem-2340	477	29	proportional	proportional	ADJ
eurjchem-2340	477	30	to	to	ADP
eurjchem-2340	477	31	the	the	DET
eurjchem-2340	477	32	reaction	reaction	NOUN
eurjchem-2340	477	33	probability	probability	NOUN
eurjchem-2340	477	34	between	between	ADP
eurjchem-2340	477	35	c6h6	c6h6	NOUN
eurjchem-2340	477	36	and	and	CCONJ
eurjchem-2340	477	37	no2	no2	NOUN
eurjchem-2340	477	38	+	+	PROPN
eurjchem-2340	477	39	,	,	PUNCT
eurjchem-2340	477	40	that	that	ADV
eurjchem-2340	477	41	is	is	ADV
eurjchem-2340	477	42	,	,	PUNCT
eurjchem-2340	477	43	the	the	DET
eurjchem-2340	477	44	rate	rate	NOUN
eurjchem-2340	477	45	proportional	proportional	ADJ
eurjchem-2340	477	46	to	to	ADP
eurjchem-2340	477	47	[	[	X
eurjchem-2340	477	48	c6h6	c6h6	X
eurjchem-2340	477	49	]	]	PUNCT
eurjchem-2340	477	50	and	and	CCONJ
eurjchem-2340	477	51	[	[	X
eurjchem-2340	477	52	hno3	hno3	NOUN
eurjchem-2340	477	53	]	]	X
eurjchem-2340	477	54	,	,	PUNCT
eurjchem-2340	477	55	which	which	PRON
eurjchem-2340	477	56	is	be	AUX
eurjchem-2340	477	57	consistent	consistent	ADJ
eurjchem-2340	477	58	with	with	ADP
eurjchem-2340	477	59	the	the	DET
eurjchem-2340	477	60	second	second	ADJ
eurjchem-2340	477	61	-	-	PUNCT
eurjchem-2340	477	62	order	order	NOUN
eurjchem-2340	477	63	kinetics	kinetic	NOUN
eurjchem-2340	477	64	.	.	PUNCT
eurjchem-2340	478	1	in	in	ADP
eurjchem-2340	478	2	nitric	nitric	ADJ
eurjchem-2340	478	3	acid	acid	NOUN
eurjchem-2340	478	4	,	,	PUNCT
eurjchem-2340	478	5	v	v	NOUN
eurjchem-2340	478	6	=	=	SYM
eurjchem-2340	478	7	k×[c6h6	k×[c6h6	PROPN
eurjchem-2340	478	8	]	]	PUNCT
eurjchem-2340	478	9	,	,	PUNCT
eurjchem-2340	478	10	because	because	SCONJ
eurjchem-2340	478	11	[	[	X
eurjchem-2340	478	12	hno3	hno3	NOUN
eurjchem-2340	478	13	]	]	X
eurjchem-2340	478	14	=	=	SYM
eurjchem-2340	478	15	constant	constant	ADJ
eurjchem-2340	478	16	.	.	PUNCT
eurjchem-2340	479	1	therefore	therefore	ADV
eurjchem-2340	479	2	,	,	PUNCT
eurjchem-2340	479	3	the	the	DET
eurjchem-2340	479	4	corrected	correct	VERB
eurjchem-2340	479	5	mechanism	mechanism	NOUN
eurjchem-2340	479	6	in	in	ADP
eurjchem-2340	479	7	scheme	scheme	NOUN
eurjchem-2340	479	8	3	3	NUM
eurjchem-2340	479	9	is	be	AUX
eurjchem-2340	479	10	consistent	consistent	ADJ
eurjchem-2340	479	11	with	with	ADP
eurjchem-2340	479	12	the	the	DET
eurjchem-2340	479	13	experimental	experimental	ADJ
eurjchem-2340	479	14	result	result	NOUN
eurjchem-2340	479	15	[	[	X
eurjchem-2340	479	16	15,16	15,16	NUM
eurjchem-2340	479	17	]	]	PUNCT
eurjchem-2340	479	18	.	.	PUNCT
eurjchem-2340	480	1	in	in	ADP
eurjchem-2340	480	2	kinetic	kinetic	ADJ
eurjchem-2340	480	3	study	study	NOUN
eurjchem-2340	480	4	of	of	ADP
eurjchem-2340	480	5	nitration	nitration	NOUN
eurjchem-2340	480	6	reaction	reaction	NOUN
eurjchem-2340	480	7	,	,	PUNCT
eurjchem-2340	480	8	often	often	ADV
eurjchem-2340	480	9	by	by	ADP
eurjchem-2340	480	10	comparing	compare	VERB
eurjchem-2340	480	11	deuterated	deuterate	VERB
eurjchem-2340	480	12	,	,	PUNCT
eurjchem-2340	480	13	tritiated	tritiate	VERB
eurjchem-2340	480	14	aromatic	aromatic	ADJ
eurjchem-2340	480	15	nitration	nitration	NOUN
eurjchem-2340	480	16	rate	rate	NOUN
eurjchem-2340	480	17	to	to	PART
eurjchem-2340	480	18	determine	determine	VERB
eurjchem-2340	480	19	whether	whether	SCONJ
eurjchem-2340	480	20	the	the	DET
eurjchem-2340	480	21	c	c	NOUN
eurjchem-2340	480	22	-	-	PUNCT
eurjchem-2340	480	23	h	h	NOUN
eurjchem-2340	480	24	bond	bond	NOUN
eurjchem-2340	480	25	of	of	ADP
eurjchem-2340	480	26	σ	σ	NOUN
eurjchem-2340	480	27	-	-	PUNCT
eurjchem-2340	480	28	complex	complex	NOUN
eurjchem-2340	480	29	is	be	AUX
eurjchem-2340	480	30	broken	break	VERB
eurjchem-2340	480	31	in	in	ADP
eurjchem-2340	480	32	ratecontrolling	ratecontrolle	VERB
eurjchem-2340	480	33	step	step	NOUN
eurjchem-2340	480	34	.	.	PUNCT
eurjchem-2340	481	1	melander	melander	NOUN
eurjchem-2340	481	2	’s	’s	PART
eurjchem-2340	481	3	experiment	experiment	NOUN
eurjchem-2340	481	4	[	[	X
eurjchem-2340	481	5	50	50	NUM
eurjchem-2340	481	6	]	]	PUNCT
eurjchem-2340	481	7	shows	show	VERB
eurjchem-2340	481	8	that	that	SCONJ
eurjchem-2340	481	9	there	there	PRON
eurjchem-2340	481	10	is	be	VERB
eurjchem-2340	481	11	no	no	DET
eurjchem-2340	481	12	isotopic	isotopic	ADJ
eurjchem-2340	481	13	effect	effect	NOUN
eurjchem-2340	481	14	in	in	ADP
eurjchem-2340	481	15	the	the	DET
eurjchem-2340	481	16	nitration	nitration	NOUN
eurjchem-2340	481	17	of	of	ADP
eurjchem-2340	481	18	most	most	ADJ
eurjchem-2340	481	19	aromatic	aromatic	ADJ
eurjchem-2340	481	20	compounds	compound	NOUN
eurjchem-2340	481	21	including	include	VERB
eurjchem-2340	481	22	benzene	benzene	NOUN
eurjchem-2340	481	23	.	.	PUNCT
eurjchem-2340	482	1	the	the	DET
eurjchem-2340	482	2	nitration	nitration	NOUN
eurjchem-2340	482	3	of	of	ADP
eurjchem-2340	482	4	benzene	benzene	NOUN
eurjchem-2340	482	5	is	be	AUX
eurjchem-2340	482	6	a	a	DET
eurjchem-2340	482	7	three	three	NUM
eurjchem-2340	482	8	-	-	PUNCT
eurjchem-2340	482	9	step	step	NOUN
eurjchem-2340	482	10	reaction	reaction	NOUN
eurjchem-2340	482	11	,	,	PUNCT
eurjchem-2340	482	12	and	and	CCONJ
eurjchem-2340	482	13	the	the	DET
eurjchem-2340	482	14	first	first	ADJ
eurjchem-2340	482	15	step	step	NOUN
eurjchem-2340	482	16	is	be	AUX
eurjchem-2340	482	17	a	a	DET
eurjchem-2340	482	18	rate	rate	NOUN
eurjchem-2340	482	19	-	-	PUNCT
eurjchem-2340	482	20	controlling	control	VERB
eurjchem-2340	482	21	step	step	NOUN
eurjchem-2340	482	22	.	.	PUNCT
eurjchem-2340	483	1	steps	step	NOUN
eurjchem-2340	483	2	2	2	NUM
eurjchem-2340	483	3	and	and	CCONJ
eurjchem-2340	483	4	3	3	NUM
eurjchem-2340	483	5	determine	determine	VERB
eurjchem-2340	483	6	whether	whether	SCONJ
eurjchem-2340	483	7	there	there	PRON
eurjchem-2340	483	8	is	be	VERB
eurjchem-2340	483	9	an	an	DET
eurjchem-2340	483	10	isotope	isotope	NOUN
eurjchem-2340	483	11	effect	effect	NOUN
eurjchem-2340	483	12	in	in	ADP
eurjchem-2340	483	13	the	the	DET
eurjchem-2340	483	14	nitration	nitration	NOUN
eurjchem-2340	483	15	(	(	PUNCT
eurjchem-2340	483	16	scheme	scheme	NOUN
eurjchem-2340	483	17	3	3	NUM
eurjchem-2340	483	18	)	)	PUNCT
eurjchem-2340	483	19	.	.	PUNCT
eurjchem-2340	484	1	step	step	NOUN
eurjchem-2340	484	2	2	2	NUM
eurjchem-2340	484	3	generates	generate	VERB
eurjchem-2340	484	4	the	the	DET
eurjchem-2340	484	5	σ	σ	NOUN
eurjchem-2340	484	6	-	-	PUNCT
eurjchem-2340	484	7	complex	complex	NOUN
eurjchem-2340	484	8	,	,	PUNCT
eurjchem-2340	484	9	which	which	PRON
eurjchem-2340	484	10	needs	need	VERB
eurjchem-2340	484	11	to	to	PART
eurjchem-2340	484	12	overcome	overcome	VERB
eurjchem-2340	484	13	a	a	DET
eurjchem-2340	484	14	barrier	barrier	NOUN
eurjchem-2340	484	15	(	(	PUNCT
eurjchem-2340	484	16	7	7	NUM
eurjchem-2340	484	17	kcal	kcal	ADJ
eurjchem-2340	484	18	/	/	SYM
eurjchem-2340	484	19	mole	mole	NOUN
eurjchem-2340	484	20	)	)	PUNCT
eurjchem-2340	484	21	,	,	PUNCT
eurjchem-2340	484	22	which	which	PRON
eurjchem-2340	484	23	is	be	AUX
eurjchem-2340	484	24	a	a	DET
eurjchem-2340	484	25	slow	slow	ADJ
eurjchem-2340	484	26	(	(	PUNCT
eurjchem-2340	484	27	k1	k1	NOUN
eurjchem-2340	484	28	)	)	PUNCT
eurjchem-2340	484	29	step	step	NOUN
eurjchem-2340	484	30	.	.	PUNCT
eurjchem-2340	485	1	step	step	NOUN
eurjchem-2340	485	2	3	3	NUM
eurjchem-2340	485	3	is	be	AUX
eurjchem-2340	485	4	to	to	PART
eurjchem-2340	485	5	remove	remove	VERB
eurjchem-2340	485	6	the	the	DET
eurjchem-2340	485	7	proton	proton	NOUN
eurjchem-2340	485	8	,	,	PUNCT
eurjchem-2340	485	9	it	it	PRON
eurjchem-2340	485	10	is	be	AUX
eurjchem-2340	485	11	a	a	DET
eurjchem-2340	485	12	spontaneous	spontaneous	ADJ
eurjchem-2340	485	13	lewis	lewis	PROPN
eurjchem-2340	485	14	acid	acid	NOUN
eurjchem-2340	485	15	-	-	PUNCT
eurjchem-2340	485	16	base	base	NOUN
eurjchem-2340	485	17	neutralization	neutralization	NOUN
eurjchem-2340	485	18	,	,	PUNCT
eurjchem-2340	485	19	so	so	CCONJ
eurjchem-2340	485	20	it	it	PRON
eurjchem-2340	485	21	is	be	AUX
eurjchem-2340	485	22	a	a	DET
eurjchem-2340	485	23	very	very	ADV
eurjchem-2340	485	24	fast	fast	ADJ
eurjchem-2340	485	25	(	(	PUNCT
eurjchem-2340	485	26	k2	k2	ADJ
eurjchem-2340	485	27	)	)	PUNCT
eurjchem-2340	485	28	step	step	NOUN
eurjchem-2340	485	29	.	.	PUNCT
eurjchem-2340	486	1	hence	hence	ADV
eurjchem-2340	486	2	k1	k1	PROPN
eurjchem-2340	486	3	�	�	PROPN
eurjchem-2340	486	4	k2	k2	PROPN
eurjchem-2340	486	5	,	,	PUNCT
eurjchem-2340	486	6	which	which	PRON
eurjchem-2340	486	7	is	be	AUX
eurjchem-2340	486	8	consistent	consistent	ADJ
eurjchem-2340	486	9	with	with	ADP
eurjchem-2340	486	10	the	the	DET
eurjchem-2340	486	11	melander	melander	NOUN
eurjchem-2340	486	12	’s	’s	PART
eurjchem-2340	486	13	experimental	experimental	ADJ
eurjchem-2340	486	14	result	result	NOUN
eurjchem-2340	486	15	.	.	PUNCT
eurjchem-2340	487	1	the	the	DET
eurjchem-2340	487	2	textbook	textbook	NOUN
eurjchem-2340	487	3	mechanism	mechanism	NOUN
eurjchem-2340	487	4	in	in	ADP
eurjchem-2340	487	5	scheme	scheme	NOUN
eurjchem-2340	487	6	1	1	NUM
eurjchem-2340	487	7	is	be	AUX
eurjchem-2340	487	8	qualitatively	qualitatively	ADV
eurjchem-2340	487	9	consistent	consistent	ADJ
eurjchem-2340	487	10	with	with	ADP
eurjchem-2340	487	11	the	the	DET
eurjchem-2340	487	12	experiment	experiment	NOUN
eurjchem-2340	487	13	,	,	PUNCT
eurjchem-2340	487	14	because	because	SCONJ
eurjchem-2340	487	15	step	step	NOUN
eurjchem-2340	487	16	2	2	NUM
eurjchem-2340	487	17	and	and	CCONJ
eurjchem-2340	487	18	step	step	NOUN
eurjchem-2340	487	19	3	3	NUM
eurjchem-2340	487	20	both	both	PRON
eurjchem-2340	487	21	need	need	VERB
eurjchem-2340	487	22	to	to	PART
eurjchem-2340	487	23	overcome	overcome	VERB
eurjchem-2340	487	24	the	the	DET
eurjchem-2340	487	25	barriers	barrier	NOUN
eurjchem-2340	487	26	,	,	PUNCT
eurjchem-2340	487	27	and	and	CCONJ
eurjchem-2340	487	28	the	the	DET
eurjchem-2340	487	29	rate	rate	NOUN
eurjchem-2340	487	30	of	of	ADP
eurjchem-2340	487	31	step	step	NOUN
eurjchem-2340	487	32	2	2	NUM
eurjchem-2340	487	33	is	be	AUX
eurjchem-2340	487	34	slow	slow	ADJ
eurjchem-2340	487	35	,	,	PUNCT
eurjchem-2340	487	36	that	that	PRON
eurjchem-2340	487	37	of	of	ADP
eurjchem-2340	487	38	step	step	NOUN
eurjchem-2340	487	39	3	3	NUM
eurjchem-2340	487	40	is	be	AUX
eurjchem-2340	487	41	fast	fast	ADJ
eurjchem-2340	487	42	.	.	PUNCT
eurjchem-2340	488	1	however	however	ADV
eurjchem-2340	488	2	,	,	PUNCT
eurjchem-2340	488	3	no	no	DET
eurjchem-2340	488	4	one	one	NOUN
eurjchem-2340	488	5	knows	know	VERB
eurjchem-2340	488	6	how	how	SCONJ
eurjchem-2340	488	7	high	high	ADJ
eurjchem-2340	488	8	the	the	DET
eurjchem-2340	488	9	two	two	NUM
eurjchem-2340	488	10	barriers	barrier	NOUN
eurjchem-2340	488	11	are	be	AUX
eurjchem-2340	488	12	.	.	PUNCT
eurjchem-2340	489	1	therefore	therefore	ADV
eurjchem-2340	489	2	,	,	PUNCT
eurjchem-2340	489	3	there	there	PRON
eurjchem-2340	489	4	is	be	VERB
eurjchem-2340	489	5	a	a	DET
eurjchem-2340	489	6	lack	lack	NOUN
eurjchem-2340	489	7	of	of	ADP
eurjchem-2340	489	8	quantitative	quantitative	ADJ
eurjchem-2340	489	9	comparison	comparison	NOUN
eurjchem-2340	489	10	on	on	ADP
eurjchem-2340	489	11	these	these	DET
eurjchem-2340	489	12	two	two	NUM
eurjchem-2340	489	13	barriers	barrier	NOUN
eurjchem-2340	489	14	.	.	PUNCT
eurjchem-2340	490	1	for	for	ADP
eurjchem-2340	490	2	step	step	NOUN
eurjchem-2340	490	3	3	3	NUM
eurjchem-2340	490	4	of	of	ADP
eurjchem-2340	490	5	the	the	DET
eurjchem-2340	490	6	nitration	nitration	NOUN
eurjchem-2340	490	7	mechanism	mechanism	NOUN
eurjchem-2340	490	8	,	,	PUNCT
eurjchem-2340	490	9	some	some	DET
eurjchem-2340	490	10	textbooks	textbook	NOUN
eurjchem-2340	490	11	use	use	VERB
eurjchem-2340	490	12	hso4	hso4	PROPN
eurjchem-2340	490	13	⎺	⎺	PROPN
eurjchem-2340	490	14	as	as	ADP
eurjchem-2340	490	15	the	the	DET
eurjchem-2340	490	16	proton	proton	NOUN
eurjchem-2340	490	17	acceptor	acceptor	NOUN
eurjchem-2340	490	18	[	[	X
eurjchem-2340	490	19	1,2	1,2	NUM
eurjchem-2340	490	20	]	]	PUNCT
eurjchem-2340	490	21	,	,	PUNCT
eurjchem-2340	490	22	but	but	CCONJ
eurjchem-2340	490	23	the	the	DET
eurjchem-2340	490	24	others	other	NOUN
eurjchem-2340	491	1	[	[	X
eurjchem-2340	491	2	3,4	3,4	X
eurjchem-2340	491	3	]	]	PUNCT
eurjchem-2340	491	4	use	use	NOUN
eurjchem-2340	491	5	h2o	h2o	NOUN
eurjchem-2340	491	6	as	as	ADP
eurjchem-2340	491	7	the	the	DET
eurjchem-2340	491	8	acceptor	acceptor	NOUN
eurjchem-2340	491	9	.	.	PUNCT
eurjchem-2340	492	1	which	which	DET
eurjchem-2340	492	2	one	one	NOUN
eurjchem-2340	492	3	is	be	AUX
eurjchem-2340	492	4	right	right	ADJ
eurjchem-2340	492	5	,	,	PUNCT
eurjchem-2340	492	6	or	or	CCONJ
eurjchem-2340	492	7	which	which	DET
eurjchem-2340	492	8	one	one	NOUN
eurjchem-2340	492	9	is	be	AUX
eurjchem-2340	492	10	better	well	ADJ
eurjchem-2340	492	11	?	?	PUNCT
eurjchem-2340	493	1	the	the	DET
eurjchem-2340	493	2	dft	dft	PROPN
eurjchem-2340	493	3	calculation	calculation	NOUN
eurjchem-2340	493	4	shows	show	VERB
eurjchem-2340	493	5	that	that	SCONJ
eurjchem-2340	493	6	the	the	DET
eurjchem-2340	493	7	correct	correct	ADJ
eurjchem-2340	493	8	choice	choice	NOUN
eurjchem-2340	493	9	should	should	AUX
eurjchem-2340	493	10	be	be	AUX
eurjchem-2340	493	11	hso4	hso4	PROPN
eurjchem-2340	493	12	⎺	⎺	PROPN
eurjchem-2340	493	13	in	in	ADP
eurjchem-2340	493	14	mixed	mixed	ADJ
eurjchem-2340	493	15	acid	acid	NOUN
eurjchem-2340	493	16	.	.	PUNCT
eurjchem-2340	494	1	4	4	X
eurjchem-2340	494	2	.	.	X
eurjchem-2340	494	3	conclusions	conclusion	NOUN
eurjchem-2340	494	4	the	the	DET
eurjchem-2340	494	5	study	study	NOUN
eurjchem-2340	494	6	shows	show	VERB
eurjchem-2340	494	7	that	that	SCONJ
eurjchem-2340	494	8	in	in	ADP
eurjchem-2340	494	9	organic	organic	ADJ
eurjchem-2340	494	10	chemistry	chemistry	NOUN
eurjchem-2340	494	11	textbooks	textbook	VERB
eurjchem-2340	494	12	the	the	DET
eurjchem-2340	494	13	benzene	benzene	NOUN
eurjchem-2340	494	14	nitration	nitration	NOUN
eurjchem-2340	494	15	mechanism	mechanism	NOUN
eurjchem-2340	494	16	is	be	AUX
eurjchem-2340	494	17	a	a	DET
eurjchem-2340	494	18	three	three	NUM
eurjchem-2340	494	19	-	-	PUNCT
eurjchem-2340	494	20	step	step	NOUN
eurjchem-2340	494	21	reaction	reaction	NOUN
eurjchem-2340	494	22	,	,	PUNCT
eurjchem-2340	494	23	and	and	CCONJ
eurjchem-2340	494	24	no2	no2	NOUN
eurjchem-2340	494	25	+	+	SYM
eurjchem-2340	494	26	and	and	CCONJ
eurjchem-2340	494	27	σ	σ	NOUN
eurjchem-2340	494	28	-	-	PUNCT
eurjchem-2340	494	29	complex	complex	NOUN
eurjchem-2340	494	30	c6h6no2+are	c6h6no2+are	VERB
eurjchem-2340	494	31	the	the	DET
eurjchem-2340	494	32	two	two	NUM
eurjchem-2340	494	33	active	active	ADJ
eurjchem-2340	494	34	intermediates	intermediate	NOUN
eurjchem-2340	494	35	of	of	ADP
eurjchem-2340	494	36	benzene	benzene	NOUN
eurjchem-2340	494	37	nitration	nitration	NOUN
eurjchem-2340	494	38	,	,	PUNCT
eurjchem-2340	494	39	which	which	PRON
eurjchem-2340	494	40	are	be	AUX
eurjchem-2340	494	41	correct	correct	ADJ
eurjchem-2340	494	42	.	.	PUNCT
eurjchem-2340	495	1	however	however	ADV
eurjchem-2340	495	2	,	,	PUNCT
eurjchem-2340	495	3	no	no	DET
eurjchem-2340	495	4	correct	correct	ADJ
eurjchem-2340	495	5	answers	answer	NOUN
eurjchem-2340	495	6	are	be	AUX
eurjchem-2340	495	7	given	give	VERB
eurjchem-2340	495	8	as	as	ADP
eurjchem-2340	495	9	to	to	ADP
eurjchem-2340	495	10	how	how	SCONJ
eurjchem-2340	495	11	to	to	PART
eurjchem-2340	495	12	generate	generate	VERB
eurjchem-2340	495	13	these	these	DET
eurjchem-2340	495	14	two	two	NUM
eurjchem-2340	495	15	active	active	ADJ
eurjchem-2340	495	16	intermediates	intermediate	NOUN
eurjchem-2340	495	17	and	and	CCONJ
eurjchem-2340	495	18	how	how	SCONJ
eurjchem-2340	495	19	to	to	PART
eurjchem-2340	495	20	complete	complete	VERB
eurjchem-2340	495	21	these	these	DET
eurjchem-2340	495	22	three	three	NUM
eurjchem-2340	495	23	nitration	nitration	NOUN
eurjchem-2340	495	24	steps	step	NOUN
eurjchem-2340	495	25	.	.	PUNCT
eurjchem-2340	496	1	step	step	NOUN
eurjchem-2340	496	2	1	1	NUM
eurjchem-2340	496	3	of	of	ADP
eurjchem-2340	496	4	generating	generate	VERB
eurjchem-2340	496	5	no2	no2	NOUN
eurjchem-2340	496	6	+	+	CCONJ
eurjchem-2340	496	7	is	be	AUX
eurjchem-2340	496	8	not	not	PART
eurjchem-2340	496	9	a	a	DET
eurjchem-2340	496	10	spontaneous	spontaneous	ADJ
eurjchem-2340	496	11	reaction	reaction	NOUN
eurjchem-2340	496	12	.	.	PUNCT
eurjchem-2340	497	1	its	its	PRON
eurjchem-2340	497	2	generation	generation	NOUN
eurjchem-2340	497	3	occurs	occur	VERB
eurjchem-2340	497	4	through	through	ADP
eurjchem-2340	497	5	lewis	lewis	PROPN
eurjchem-2340	497	6	collision	collision	PROPN
eurjchem-2340	497	7	and	and	CCONJ
eurjchem-2340	497	8	must	must	AUX
eurjchem-2340	497	9	overcome	overcome	VERB
eurjchem-2340	497	10	an	an	DET
eurjchem-2340	497	11	no	no	PRON
eurjchem-2340	497	12	-	-	PUNCT
eurjchem-2340	497	13	high	high	ADJ
eurjchem-2340	497	14	barrier	barrier	NOUN
eurjchem-2340	497	15	ea	ea	NOUN
eurjchem-2340	498	1	=	=	SYM
eurjchem-2340	498	2	18	18	NUM
eurjchem-2340	498	3	kcal	kcal	NOUN
eurjchem-2340	498	4	/	/	SYM
eurjchem-2340	498	5	mol	mol	PROPN
eurjchem-2340	498	6	,	,	PUNCT
eurjchem-2340	498	7	but	but	CCONJ
eurjchem-2340	498	8	the	the	DET
eurjchem-2340	498	9	no2	no2	NOUN
eurjchem-2340	498	10	+	+	CCONJ
eurjchem-2340	498	11	can	can	AUX
eurjchem-2340	498	12	return	return	VERB
eurjchem-2340	498	13	to	to	PART
eurjchem-2340	498	14	hno3	hno3	VERB
eurjchem-2340	498	15	through	through	ADP
eurjchem-2340	498	16	a	a	DET
eurjchem-2340	498	17	spontaneous	spontaneous	ADJ
eurjchem-2340	498	18	poly(≥3)-molecular	poly(≥3)-molecular	ADJ
eurjchem-2340	498	19	acidification	acidification	NOUN
eurjchem-2340	498	20	.	.	PUNCT
eurjchem-2340	499	1	step	step	NOUN
eurjchem-2340	499	2	2	2	NUM
eurjchem-2340	499	3	is	be	AUX
eurjchem-2340	499	4	the	the	DET
eurjchem-2340	499	5	electrophilic	electrophilic	ADJ
eurjchem-2340	499	6	addition	addition	NOUN
eurjchem-2340	499	7	of	of	ADP
eurjchem-2340	499	8	no2	no2	NOUN
eurjchem-2340	499	9	+	+	X
eurjchem-2340	500	1	+	+	CCONJ
eurjchem-2340	500	2	c6h6	c6h6	NOUN
eurjchem-2340	500	3	.	.	PUNCT
eurjchem-2340	501	1	the	the	DET
eurjchem-2340	501	2	product	product	NOUN
eurjchem-2340	501	3	is	be	AUX
eurjchem-2340	501	4	an	an	DET
eurjchem-2340	501	5	σ	σ	NOUN
eurjchem-2340	501	6	-	-	PUNCT
eurjchem-2340	501	7	complex	complex	NOUN
eurjchem-2340	501	8	.	.	PUNCT
eurjchem-2340	502	1	the	the	DET
eurjchem-2340	502	2	addition	addition	NOUN
eurjchem-2340	502	3	follows	follow	VERB
eurjchem-2340	502	4	the	the	DET
eurjchem-2340	502	5	transition	transition	NOUN
eurjchem-2340	502	6	state	state	NOUN
eurjchem-2340	502	7	theory	theory	NOUN
eurjchem-2340	502	8	and	and	CCONJ
eurjchem-2340	502	9	needs	need	VERB
eurjchem-2340	502	10	to	to	PART
eurjchem-2340	502	11	overcome	overcome	VERB
eurjchem-2340	502	12	a	a	DET
eurjchem-2340	502	13	much	much	ADV
eurjchem-2340	502	14	lower	low	ADJ
eurjchem-2340	502	15	barrier	barrier	NOUN
eurjchem-2340	502	16	δe1	δe1	NOUN
eurjchem-2340	502	17	*	*	PUNCT
eurjchem-2340	502	18	=	=	SYM
eurjchem-2340	502	19	7	7	NUM
eurjchem-2340	502	20	kcal	kcal	NOUN
eurjchem-2340	502	21	/	/	SYM
eurjchem-2340	502	22	mol	mol	NOUN
eurjchem-2340	502	23	than	than	ADP
eurjchem-2340	502	24	step	step	NOUN
eurjchem-2340	502	25	1	1	NUM
eurjchem-2340	502	26	of	of	ADP
eurjchem-2340	502	27	generating	generate	VERB
eurjchem-2340	502	28	no2	no2	NOUN
eurjchem-2340	502	29	+	+	PROPN
eurjchem-2340	502	30	.	.	PUNCT
eurjchem-2340	503	1	the	the	DET
eurjchem-2340	503	2	essence	essence	NOUN
eurjchem-2340	503	3	of	of	ADP
eurjchem-2340	503	4	electrophilic	electrophilic	ADJ
eurjchem-2340	503	5	addition	addition	NOUN
eurjchem-2340	503	6	is	be	AUX
eurjchem-2340	503	7	the	the	DET
eurjchem-2340	503	8	transfer	transfer	NOUN
eurjchem-2340	503	9	of	of	ADP
eurjchem-2340	503	10	homo-1	homo-1	PROPN
eurjchem-2340	503	11	electrons	electron	NOUN
eurjchem-2340	503	12	of	of	ADP
eurjchem-2340	503	13	c6h6	c6h6	NOUN
eurjchem-2340	503	14	to	to	ADP
eurjchem-2340	503	15	lumo	lumo	NOUN
eurjchem-2340	503	16	of	of	ADP
eurjchem-2340	503	17	no2	no2	NOUN
eurjchem-2340	503	18	+	+	PROPN
eurjchem-2340	503	19	.	.	PUNCT
eurjchem-2340	504	1	step	step	NOUN
eurjchem-2340	504	2	3	3	NUM
eurjchem-2340	504	3	is	be	AUX
eurjchem-2340	504	4	a	a	DET
eurjchem-2340	504	5	spontaneous	spontaneous	ADJ
eurjchem-2340	504	6	lewis	lewis	PROPN
eurjchem-2340	504	7	acid	acid	NOUN
eurjchem-2340	504	8	-	-	PUNCT
eurjchem-2340	504	9	base	base	NOUN
eurjchem-2340	504	10	neutralization	neutralization	NOUN
eurjchem-2340	504	11	,	,	PUNCT
eurjchem-2340	504	12	generates	generate	VERB
eurjchem-2340	504	13	the	the	DET
eurjchem-2340	504	14	target	target	NOUN
eurjchem-2340	504	15	product	product	NOUN
eurjchem-2340	504	16	nitrobenzene	nitrobenzene	NOUN
eurjchem-2340	504	17	,	,	PUNCT
eurjchem-2340	504	18	and	and	CCONJ
eurjchem-2340	504	19	releases	release	VERB
eurjchem-2340	504	20	a	a	DET
eurjchem-2340	504	21	lot	lot	NOUN
eurjchem-2340	504	22	of	of	ADP
eurjchem-2340	504	23	heat	heat	NOUN
eurjchem-2340	504	24	δhp	δhp	VERB
eurjchem-2340	504	25	=	=	SYM
eurjchem-2340	504	26	-43	-43	SYM
eurjchem-2340	504	27	kcal	kcal	PROPN
eurjchem-2340	504	28	/	/	SYM
eurjchem-2340	504	29	mol	mol	PROPN
eurjchem-2340	504	30	.	.	PUNCT
eurjchem-2340	505	1	the	the	DET
eurjchem-2340	505	2	final	final	ADJ
eurjchem-2340	505	3	step	step	NOUN
eurjchem-2340	505	4	does	do	AUX
eurjchem-2340	505	5	not	not	PART
eurjchem-2340	505	6	need	need	VERB
eurjchem-2340	505	7	to	to	PART
eurjchem-2340	505	8	overcome	overcome	VERB
eurjchem-2340	505	9	any	any	DET
eurjchem-2340	505	10	barrier	barrier	NOUN
eurjchem-2340	505	11	.	.	PUNCT
eurjchem-2340	506	1	therefore	therefore	ADV
eurjchem-2340	506	2	,	,	PUNCT
eurjchem-2340	506	3	the	the	DET
eurjchem-2340	506	4	rate	rate	NOUN
eurjchem-2340	506	5	-	-	PUNCT
eurjchem-2340	506	6	controlling	control	VERB
eurjchem-2340	506	7	step	step	NOUN
eurjchem-2340	506	8	of	of	ADP
eurjchem-2340	506	9	the	the	DET
eurjchem-2340	506	10	benzene	benzene	NOUN
eurjchem-2340	506	11	nitration	nitration	NOUN
eurjchem-2340	506	12	is	be	AUX
eurjchem-2340	506	13	not	not	PART
eurjchem-2340	506	14	step	step	NOUN
eurjchem-2340	506	15	2	2	NUM
eurjchem-2340	506	16	of	of	ADP
eurjchem-2340	506	17	generating	generate	VERB
eurjchem-2340	506	18	σ	σ	NOUN
eurjchem-2340	506	19	-	-	PUNCT
eurjchem-2340	506	20	complex	complex	NOUN
eurjchem-2340	506	21	,	,	PUNCT
eurjchem-2340	506	22	but	but	CCONJ
eurjchem-2340	506	23	is	be	AUX
eurjchem-2340	506	24	step	step	NOUN
eurjchem-2340	506	25	1	1	NUM
eurjchem-2340	506	26	of	of	ADP
eurjchem-2340	506	27	generating	generate	VERB
eurjchem-2340	506	28	no2	no2	NOUN
eurjchem-2340	506	29	+	+	CCONJ
eurjchem-2340	506	30	the	the	DET
eurjchem-2340	506	31	dft	dft	PROPN
eurjchem-2340	506	32	calculation	calculation	NOUN
eurjchem-2340	506	33	obtains	obtain	VERB
eurjchem-2340	506	34	the	the	DET
eurjchem-2340	506	35	total	total	ADJ
eurjchem-2340	506	36	nitration	nitration	NOUN
eurjchem-2340	506	37	reaction	reaction	NOUN
eurjchem-2340	506	38	heat	heat	NOUN
eurjchem-2340	506	39	δh	δh	ADP
eurjchem-2340	506	40	=	=	SYM
eurjchem-2340	506	41	-35	-35	PROPN
eurjchem-2340	506	42	kcal	kcal	PROPN
eurjchem-2340	506	43	/	/	SYM
eurjchem-2340	506	44	mol	mol	PROPN
eurjchem-2340	506	45	.	.	PUNCT
eurjchem-2340	507	1	it	it	PRON
eurjchem-2340	507	2	is	be	AUX
eurjchem-2340	507	3	consistent	consistent	ADJ
eurjchem-2340	507	4	with	with	ADP
eurjchem-2340	507	5	the	the	DET
eurjchem-2340	507	6	experimental	experimental	ADJ
eurjchem-2340	507	7	δh	δh	NOUN
eurjchem-2340	507	8	=	=	SYM
eurjchem-2340	507	9	-34	-34	PUNCT
eurjchem-2340	507	10	kcal	kcal	PROPN
eurjchem-2340	507	11	/	/	SYM
eurjchem-2340	507	12	mol	mol	PROPN
eurjchem-2340	507	13	,	,	PUNCT
eurjchem-2340	507	14	indicating	indicate	VERB
eurjchem-2340	507	15	that	that	SCONJ
eurjchem-2340	507	16	the	the	DET
eurjchem-2340	507	17	corrected	correct	VERB
eurjchem-2340	507	18	benzene	benzene	NOUN
eurjchem-2340	507	19	nitration	nitration	NOUN
eurjchem-2340	507	20	three	three	NUM
eurjchem-2340	507	21	-	-	PUNCT
eurjchem-2340	507	22	step	step	NOUN
eurjchem-2340	507	23	mechanism	mechanism	NOUN
eurjchem-2340	507	24	has	have	AUX
eurjchem-2340	507	25	been	be	AUX
eurjchem-2340	507	26	experimentally	experimentally	ADV
eurjchem-2340	507	27	confirmed	confirm	VERB
eurjchem-2340	507	28	.	.	PUNCT
eurjchem-2340	508	1	acknowledgement	acknowledgement	NOUN
eurjchem-2340	508	2	i	i	PRON
eurjchem-2340	508	3	am	be	AUX
eurjchem-2340	508	4	grateful	grateful	ADJ
eurjchem-2340	508	5	to	to	ADP
eurjchem-2340	508	6	professor	professor	PROPN
eurjchem-2340	508	7	guoshi	guoshi	PROPN
eurjchem-2340	508	8	wu	wu	PROPN
eurjchem-2340	508	9	,	,	PUNCT
eurjchem-2340	508	10	institute	institute	PROPN
eurjchem-2340	508	11	of	of	ADP
eurjchem-2340	508	12	physical	physical	ADJ
eurjchem-2340	508	13	chemistry	chemistry	NOUN
eurjchem-2340	508	14	,	,	PUNCT
eurjchem-2340	508	15	tsinghua	tsinghua	PROPN
eurjchem-2340	508	16	university	university	PROPN
eurjchem-2340	508	17	,	,	PUNCT
eurjchem-2340	508	18	for	for	ADP
eurjchem-2340	508	19	his	his	PRON
eurjchem-2340	508	20	effective	effective	ADJ
eurjchem-2340	508	21	support	support	NOUN
eurjchem-2340	508	22	in	in	ADP
eurjchem-2340	508	23	quantum	quantum	ADJ
eurjchem-2340	508	24	chemistry	chemistry	NOUN
eurjchem-2340	508	25	calculation	calculation	NOUN
eurjchem-2340	508	26	.	.	PUNCT
eurjchem-2340	509	1	supporting	support	VERB
eurjchem-2340	509	2	information	information	NOUN
eurjchem-2340	509	3	the	the	DET
eurjchem-2340	509	4	atom	atom	NOUN
eurjchem-2340	509	5	coordinate	coordinate	NOUN
eurjchem-2340	509	6	tables	table	NOUN
eurjchem-2340	509	7	of	of	ADP
eurjchem-2340	509	8	reaction	reaction	NOUN
eurjchem-2340	509	9	structures	structure	NOUN
eurjchem-2340	509	10	in	in	ADP
eurjchem-2340	509	11	figures	figure	NOUN
eurjchem-2340	509	12	.	.	PUNCT
eurjchem-2340	510	1	s1	s1	NOUN
eurjchem-2340	510	2	,	,	PUNCT
eurjchem-2340	510	3	structures	structure	NOUN
eurjchem-2340	510	4	1	1	NUM
eurjchem-2340	510	5	-	-	SYM
eurjchem-2340	510	6	4	4	NUM
eurjchem-2340	510	7	in	in	ADP
eurjchem-2340	510	8	figure	figure	NOUN
eurjchem-2340	510	9	2	2	NUM
eurjchem-2340	510	10	;	;	PUNCT
eurjchem-2340	510	11	s2	s2	PROPN
eurjchem-2340	510	12	,	,	PUNCT
eurjchem-2340	510	13	structures	structure	NOUN
eurjchem-2340	510	14	1	1	NUM
eurjchem-2340	510	15	and	and	CCONJ
eurjchem-2340	510	16	2	2	NUM
eurjchem-2340	510	17	in	in	ADP
eurjchem-2340	510	18	figure	figure	NOUN
eurjchem-2340	510	19	5	5	NUM
eurjchem-2340	510	20	;	;	PUNCT
eurjchem-2340	510	21	s3	s3	PROPN
eurjchem-2340	510	22	,	,	PUNCT
eurjchem-2340	510	23	structures	structure	NOUN
eurjchem-2340	510	24	1	1	NUM
eurjchem-2340	510	25	and	and	CCONJ
eurjchem-2340	510	26	2	2	NUM
eurjchem-2340	510	27	in	in	ADP
eurjchem-2340	510	28	figure	figure	NOUN
eurjchem-2340	510	29	6	6	NUM
eurjchem-2340	510	30	;	;	PUNCT
eurjchem-2340	510	31	s4	s4	NOUN
eurjchem-2340	510	32	,	,	PUNCT
eurjchem-2340	510	33	structures	structure	NOUN
eurjchem-2340	510	34	1	1	NUM
eurjchem-2340	510	35	-	-	SYM
eurjchem-2340	510	36	4	4	NUM
eurjchem-2340	510	37	in	in	ADP
eurjchem-2340	510	38	figure	figure	NOUN
eurjchem-2340	510	39	8	8	NUM
eurjchem-2340	510	40	;	;	PUNCT
eurjchem-2340	510	41	s5	s5	NOUN
eurjchem-2340	510	42	,	,	PUNCT
eurjchem-2340	510	43	structures	structure	NOUN
eurjchem-2340	510	44	1	1	NUM
eurjchem-2340	510	45	-	-	SYM
eurjchem-2340	510	46	6	6	NUM
eurjchem-2340	510	47	in	in	ADP
eurjchem-2340	510	48	figure	figure	NOUN
eurjchem-2340	510	49	10	10	NUM
eurjchem-2340	510	50	;	;	PUNCT
eurjchem-2340	510	51	s6	s6	PROPN
eurjchem-2340	510	52	,	,	PUNCT
eurjchem-2340	510	53	structures	structure	NOUN
eurjchem-2340	510	54	1	1	NUM
eurjchem-2340	510	55	-	-	SYM
eurjchem-2340	510	56	6	6	NUM
eurjchem-2340	510	57	in	in	ADP
eurjchem-2340	510	58	figure	figure	NOUN
eurjchem-2340	510	59	11	11	NUM
eurjchem-2340	510	60	.	.	PUNCT
eurjchem-2340	511	1	disclosure	disclosure	NOUN
eurjchem-2340	511	2	statement	statement	NOUN
eurjchem-2340	511	3	conflict	conflict	NOUN
eurjchem-2340	511	4	of	of	ADP
eurjchem-2340	511	5	interest	interest	NOUN
eurjchem-2340	511	6	:	:	PUNCT
eurjchem-2340	511	7	the	the	DET
eurjchem-2340	511	8	author	author	NOUN
eurjchem-2340	511	9	declares	declare	VERB
eurjchem-2340	511	10	that	that	SCONJ
eurjchem-2340	511	11	he	he	PRON
eurjchem-2340	511	12	has	have	VERB
eurjchem-2340	511	13	no	no	DET
eurjchem-2340	511	14	conflict	conflict	NOUN
eurjchem-2340	511	15	of	of	ADP
eurjchem-2340	511	16	interest	interest	NOUN
eurjchem-2340	511	17	.	.	PUNCT
eurjchem-2340	512	1	ethical	ethical	ADJ
eurjchem-2340	512	2	approval	approval	NOUN
eurjchem-2340	512	3	:	:	PUNCT
eurjchem-2340	513	1	all	all	DET
eurjchem-2340	513	2	ethical	ethical	ADJ
eurjchem-2340	513	3	guidelines	guideline	NOUN
eurjchem-2340	513	4	have	have	AUX
eurjchem-2340	513	5	been	be	AUX
eurjchem-2340	513	6	adhered	adhere	VERB
eurjchem-2340	513	7	.	.	PUNCT
eurjchem-2340	514	1	credit	credit	NOUN
eurjchem-2340	514	2	authorship	authorship	NOUN
eurjchem-2340	514	3	contribution	contribution	NOUN
eurjchem-2340	514	4	statement	statement	NOUN
eurjchem-2340	514	5	conceptualization	conceptualization	NOUN
eurjchem-2340	514	6	,	,	PUNCT
eurjchem-2340	514	7	methodology	methodology	NOUN
eurjchem-2340	514	8	,	,	PUNCT
eurjchem-2340	514	9	formal	formal	ADJ
eurjchem-2340	514	10	analysis	analysis	NOUN
eurjchem-2340	514	11	,	,	PUNCT
eurjchem-2340	514	12	investigation	investigation	NOUN
eurjchem-2340	514	13	,	,	PUNCT
eurjchem-2340	514	14	data	data	NOUN
eurjchem-2340	514	15	curation	curation	NOUN
eurjchem-2340	514	16	,	,	PUNCT
eurjchem-2340	514	17	writing	write	VERB
eurjchem-2340	514	18	original	original	ADJ
eurjchem-2340	514	19	draft	draft	NOUN
eurjchem-2340	514	20	,	,	PUNCT
eurjchem-2340	514	21	writing	write	VERB
eurjchem-2340	514	22	review	review	NOUN
eurjchem-2340	514	23	and	and	CCONJ
eurjchem-2340	514	24	editing	editing	NOUN
eurjchem-2340	514	25	,	,	PUNCT
eurjchem-2340	514	26	visualization	visualization	NOUN
eurjchem-2340	514	27	,	,	PUNCT
eurjchem-2340	514	28	project	project	NOUN
eurjchem-2340	514	29	administration	administration	NOUN
eurjchem-2340	514	30	:	:	PUNCT
eurjchem-2340	514	31	hongchang	hongchang	PROPN
eurjchem-2340	514	32	shi	shi	PROPN
eurjchem-2340	514	33	.	.	PUNCT
eurjchem-2340	515	1	the	the	DET
eurjchem-2340	515	2	selection	selection	NOUN
eurjchem-2340	515	3	of	of	ADP
eurjchem-2340	515	4	topic	topic	NOUN
eurjchem-2340	515	5	,	,	PUNCT
eurjchem-2340	515	6	literature	literature	NOUN
eurjchem-2340	515	7	search	search	NOUN
eurjchem-2340	515	8	,	,	PUNCT
eurjchem-2340	515	9	dft	dft	NOUN
eurjchem-2340	515	10	calculation	calculation	NOUN
eurjchem-2340	515	11	,	,	PUNCT
eurjchem-2340	515	12	data	datum	NOUN
eurjchem-2340	515	13	sorting	sorting	NOUN
eurjchem-2340	515	14	,	,	PUNCT
eurjchem-2340	515	15	structure	structure	NOUN
eurjchem-2340	515	16	diagram	diagram	NOUN
eurjchem-2340	515	17	production	production	NOUN
eurjchem-2340	515	18	,	,	PUNCT
eurjchem-2340	515	19	and	and	CCONJ
eurjchem-2340	515	20	paper	paper	NOUN
eurjchem-2340	515	21	writing	writing	NOUN
eurjchem-2340	515	22	were	be	AUX
eurjchem-2340	515	23	all	all	PRON
eurjchem-2340	515	24	done	do	VERB
eurjchem-2340	515	25	by	by	ADP
eurjchem-2340	515	26	the	the	DET
eurjchem-2340	515	27	author	author	NOUN
eurjchem-2340	515	28	.	.	PUNCT
eurjchem-2340	516	1	orcid	orcid	NOUN
eurjchem-2340	516	2	and	and	CCONJ
eurjchem-2340	516	3	email	email	PROPN
eurjchem-2340	516	4	hongchang	hongchang	PROPN
eurjchem-2340	516	5	shi	shi	PROPN
eurjchem-2340	516	6	shihc@mail.tsinghua.edu.cn	shihc@mail.tsinghua.edu.cn	PROPN
eurjchem-2340	516	7	https://orcid.org/0000-0001-7505-4976	https://orcid.org/0000-0001-7505-4976	PROPN
eurjchem-2340	516	8	references	reference	NOUN
eurjchem-2340	516	9	[	[	X
eurjchem-2340	516	10	1	1	NUM
eurjchem-2340	516	11	]	]	PUNCT
eurjchem-2340	516	12	.	.	PUNCT
eurjchem-2340	517	1	graham	graham	PROPN
eurjchem-2340	517	2	solomons	solomons	PROPN
eurjchem-2340	517	3	,	,	PUNCT
eurjchem-2340	517	4	t.	t.	PROPN
eurjchem-2340	517	5	w.	w.	PROPN
eurjchem-2340	517	6	organic	organic	ADJ
eurjchem-2340	517	7	chemistry	chemistry	NOUN
eurjchem-2340	517	8	;	;	PUNCT
eurjchem-2340	517	9	6th	6th	ADJ
eurjchem-2340	517	10	ed	ed	NOUN
eurjchem-2340	517	11	.	.	PUNCT
eurjchem-2340	517	12	;	;	PUNCT
eurjchem-2340	517	13	john	john	PROPN
eurjchem-2340	517	14	wiley	wiley	PROPN
eurjchem-2340	517	15	and	and	CCONJ
eurjchem-2340	517	16	sons	son	NOUN
eurjchem-2340	517	17	(	(	PUNCT
eurjchem-2340	517	18	wie	wie	PROPN
eurjchem-2340	517	19	):	):	PUNCT
eurjchem-2340	517	20	brisbane	brisbane	PROPN
eurjchem-2340	517	21	,	,	PUNCT
eurjchem-2340	517	22	qld	qld	PROPN
eurjchem-2340	517	23	,	,	PUNCT
eurjchem-2340	517	24	australia	australia	PROPN
eurjchem-2340	517	25	,	,	PUNCT
eurjchem-2340	517	26	1995	1995	NUM
eurjchem-2340	517	27	.	.	PUNCT
eurjchem-2340	518	1	[	[	X
eurjchem-2340	518	2	2	2	NUM
eurjchem-2340	518	3	]	]	PUNCT
eurjchem-2340	518	4	.	.	PUNCT
eurjchem-2340	518	5	carey	carey	PROPN
eurjchem-2340	518	6	,	,	PUNCT
eurjchem-2340	518	7	f.	f.	PROPN
eurjchem-2340	518	8	a.	a.	PROPN
eurjchem-2340	518	9	organic	organic	ADJ
eurjchem-2340	518	10	chemistry	chemistry	NOUN
eurjchem-2340	518	11	;	;	PUNCT
eurjchem-2340	518	12	2nd	2nd	ADJ
eurjchem-2340	518	13	ed	ed	NOUN
eurjchem-2340	518	14	.	.	PUNCT
eurjchem-2340	518	15	;	;	PUNCT
eurjchem-2340	518	16	mcgraw	mcgraw	PROPN
eurjchem-2340	518	17	-	-	PUNCT
eurjchem-2340	518	18	hill	hill	NOUN
eurjchem-2340	518	19	:	:	PUNCT
eurjchem-2340	518	20	new	new	PROPN
eurjchem-2340	518	21	york	york	PROPN
eurjchem-2340	518	22	,	,	PUNCT
eurjchem-2340	518	23	ny	ny	PROPN
eurjchem-2340	518	24	,	,	PUNCT
eurjchem-2340	518	25	1992	1992	NUM
eurjchem-2340	518	26	.	.	PUNCT
eurjchem-2340	519	1	[	[	X
eurjchem-2340	519	2	3	3	NUM
eurjchem-2340	519	3	]	]	PUNCT
eurjchem-2340	519	4	.	.	PUNCT
eurjchem-2340	520	1	vollhardt	vollhardt	PROPN
eurjchem-2340	520	2	,	,	PUNCT
eurjchem-2340	520	3	k.	k.	PROPN
eurjchem-2340	521	1	p.	p.	PROPN
eurjchem-2340	521	2	c.	c.	PROPN
eurjchem-2340	521	3	;	;	PUNCT
eurjchem-2340	521	4	schore	schore	ADJ
eurjchem-2340	521	5	,	,	PUNCT
eurjchem-2340	521	6	n.	n.	ADJ
eurjchem-2340	521	7	organic	organic	ADJ
eurjchem-2340	521	8	chemistry	chemistry	NOUN
eurjchem-2340	521	9	;	;	PUNCT
eurjchem-2340	522	1	2nd	2nd	ADJ
eurjchem-2340	522	2	ed	ed	NOUN
eurjchem-2340	522	3	.	.	PUNCT
eurjchem-2340	522	4	;	;	PUNCT
eurjchem-2340	522	5	w.h	w.h	PROPN
eurjchem-2340	522	6	.	.	PROPN
eurjchem-2340	522	7	freeman	freeman	PROPN
eurjchem-2340	522	8	:	:	PUNCT
eurjchem-2340	522	9	new	new	PROPN
eurjchem-2340	522	10	york	york	PROPN
eurjchem-2340	522	11	,	,	PUNCT
eurjchem-2340	522	12	ny	ny	PROPN
eurjchem-2340	522	13	,	,	PUNCT
eurjchem-2340	522	14	1993	1993	NUM
eurjchem-2340	522	15	.	.	PUNCT
eurjchem-2340	523	1	[	[	X
eurjchem-2340	523	2	4	4	NUM
eurjchem-2340	523	3	]	]	PUNCT
eurjchem-2340	523	4	.	.	PUNCT
eurjchem-2340	524	1	xing	xing	PROPN
eurjchem-2340	524	2	q.	q.	PROPN
eurjchem-2340	524	3	y.	y.	PROPN
eurjchem-2340	524	4	;	;	PUNCT
eurjchem-2340	524	5	pei	pei	PROPN
eurjchem-2340	524	6	w.	w.	PROPN
eurjchem-2340	524	7	w.	w.	PROPN
eurjchem-2340	524	8	;	;	PUNCT
eurjchem-2340	524	9	xu	xu	PROPN
eurjchem-2340	524	10	r.	r.	PROPN
eurjchem-2340	524	11	;	;	PUNCT
eurjchem-2340	524	12	pei	pei	PROPN
eurjchem-2340	524	13	q.	q.	PROPN
eurjchem-2340	524	14	j.	j.	PROPN
eurjchem-2340	524	15	foundation	foundation	PROPN
eurjchem-2340	524	16	of	of	ADP
eurjchem-2340	524	17	organic	organic	ADJ
eurjchem-2340	524	18	chemistry	chemistry	NOUN
eurjchem-2340	524	19	,	,	PUNCT
eurjchem-2340	524	20	third	third	ADJ
eurjchem-2340	524	21	edition	edition	NOUN
eurjchem-2340	524	22	(	(	PUNCT
eurjchem-2340	524	23	chinese	chinese	PROPN
eurjchem-2340	524	24	)	)	PUNCT
eurjchem-2340	524	25	;	;	PUNCT
eurjchem-2340	524	26	higher	high	ADJ
eurjchem-2340	524	27	education	education	NOUN
eurjchem-2340	524	28	press	press	NOUN
eurjchem-2340	524	29	:	:	PUNCT
eurjchem-2340	524	30	beijing	beijing	PROPN
eurjchem-2340	524	31	,	,	PUNCT
eurjchem-2340	524	32	china	china	PROPN
eurjchem-2340	524	33	,	,	PUNCT
eurjchem-2340	524	34	2005	2005	NUM
eurjchem-2340	524	35	.	.	PUNCT
eurjchem-2340	525	1	[	[	X
eurjchem-2340	525	2	5	5	NUM
eurjchem-2340	525	3	]	]	PUNCT
eurjchem-2340	525	4	.	.	PUNCT
eurjchem-2340	526	1	smith	smith	PROPN
eurjchem-2340	526	2	,	,	PUNCT
eurjchem-2340	526	3	m.	m.	PROPN
eurjchem-2340	526	4	b.	b.	PROPN
eurjchem-2340	526	5	;	;	PUNCT
eurjchem-2340	526	6	march	march	PROPN
eurjchem-2340	526	7	,	,	PUNCT
eurjchem-2340	526	8	j.	j.	PROPN
eurjchem-2340	526	9	march	march	PROPN
eurjchem-2340	526	10	’s	’s	PART
eurjchem-2340	526	11	advanced	advanced	ADJ
eurjchem-2340	526	12	organic	organic	ADJ
eurjchem-2340	526	13	chemistry	chemistry	NOUN
eurjchem-2340	526	14	:	:	PUNCT
eurjchem-2340	526	15	reactions	reaction	NOUN
eurjchem-2340	526	16	,	,	PUNCT
eurjchem-2340	526	17	mechanisms	mechanism	NOUN
eurjchem-2340	526	18	,	,	PUNCT
eurjchem-2340	526	19	and	and	CCONJ
eurjchem-2340	526	20	structure	structure	NOUN
eurjchem-2340	526	21	;	;	PUNCT
eurjchem-2340	526	22	7th	7th	ADJ
eurjchem-2340	526	23	ed	ed	NOUN
eurjchem-2340	526	24	.	.	PUNCT
eurjchem-2340	526	25	;	;	PUNCT
eurjchem-2340	526	26	wiley	wiley	NOUN
eurjchem-2340	526	27	-	-	PUNCT
eurjchem-2340	526	28	blackwell	blackwell	PROPN
eurjchem-2340	526	29	:	:	PUNCT
eurjchem-2340	526	30	hoboken	hoboken	PROPN
eurjchem-2340	526	31	,	,	PUNCT
eurjchem-2340	526	32	nj	nj	PROPN
eurjchem-2340	526	33	,	,	PUNCT
eurjchem-2340	526	34	2012	2012	NUM
eurjchem-2340	526	35	.	.	PUNCT
eurjchem-2340	527	1	[	[	X
eurjchem-2340	527	2	6	6	NUM
eurjchem-2340	527	3	]	]	PUNCT
eurjchem-2340	527	4	.	.	PUNCT
eurjchem-2340	527	5	carey	carey	PROPN
eurjchem-2340	527	6	,	,	PUNCT
eurjchem-2340	527	7	f.	f.	PROPN
eurjchem-2340	527	8	a.	a.	PROPN
eurjchem-2340	527	9	;	;	PUNCT
eurjchem-2340	527	10	sundberg	sundberg	PROPN
eurjchem-2340	527	11	,	,	PUNCT
eurjchem-2340	527	12	r.	r.	PROPN
eurjchem-2340	527	13	j.	j.	PROPN
eurjchem-2340	527	14	advanced	advanced	PROPN
eurjchem-2340	527	15	organic	organic	ADJ
eurjchem-2340	527	16	chemistry	chemistry	NOUN
eurjchem-2340	527	17	:	:	PUNCT
eurjchem-2340	527	18	part	part	NOUN
eurjchem-2340	527	19	a	a	X
eurjchem-2340	527	20	:	:	PUNCT
eurjchem-2340	527	21	structure	structure	NOUN
eurjchem-2340	527	22	and	and	CCONJ
eurjchem-2340	527	23	mechanisms	mechanism	NOUN
eurjchem-2340	527	24	;	;	PUNCT
eurjchem-2340	527	25	5th	5th	ADJ
eurjchem-2340	527	26	ed	ed	NOUN
eurjchem-2340	527	27	.	.	PUNCT
eurjchem-2340	527	28	;	;	PUNCT
eurjchem-2340	527	29	springer	springer	NOUN
eurjchem-2340	527	30	:	:	PUNCT
eurjchem-2340	527	31	new	new	PROPN
eurjchem-2340	527	32	york	york	PROPN
eurjchem-2340	527	33	,	,	PUNCT
eurjchem-2340	527	34	ny	ny	PROPN
eurjchem-2340	527	35	,	,	PUNCT
eurjchem-2340	527	36	2007	2007	NUM
eurjchem-2340	527	37	.	.	PUNCT
eurjchem-2340	528	1	[	[	X
eurjchem-2340	528	2	7	7	NUM
eurjchem-2340	528	3	]	]	PUNCT
eurjchem-2340	528	4	.	.	PUNCT
eurjchem-2340	528	5	euler	euler	PROPN
eurjchem-2340	528	6	,	,	PUNCT
eurjchem-2340	528	7	h.	h.	PROPN
eurjchem-2340	528	8	zur	zur	PROPN
eurjchem-2340	528	9	kenntniss	kenntniss	PROPN
eurjchem-2340	528	10	der	der	NOUN
eurjchem-2340	528	11	aliphatischen	aliphatischen	PROPN
eurjchem-2340	528	12	amine	amine	PROPN
eurjchem-2340	528	13	.	.	PUNCT
eurjchem-2340	529	1	justus	justus	PROPN
eurjchem-2340	529	2	liebigs	liebigs	PROPN
eurjchem-2340	529	3	ann	ann	PROPN
eurjchem-2340	529	4	.	.	PROPN
eurjchem-2340	529	5	chem	chem	PROPN
eurjchem-2340	529	6	.	.	PUNCT
eurjchem-2340	530	1	1904	1904	NUM
eurjchem-2340	530	2	,	,	PUNCT
eurjchem-2340	530	3	330	330	NUM
eurjchem-2340	530	4	,	,	PUNCT
eurjchem-2340	530	5	280–291	280–291	NUM
eurjchem-2340	530	6	.	.	PUNCT
eurjchem-2340	531	1	[	[	X
eurjchem-2340	531	2	8	8	NUM
eurjchem-2340	531	3	]	]	SYM
eurjchem-2340	531	4	.	.	PUNCT
eurjchem-2340	532	1	westheimer	westheimer	PROPN
eurjchem-2340	532	2	,	,	PUNCT
eurjchem-2340	532	3	f.	f.	PROPN
eurjchem-2340	532	4	h.	h.	PROPN
eurjchem-2340	532	5	;	;	PUNCT
eurjchem-2340	532	6	kharasch	kharasch	PROPN
eurjchem-2340	532	7	,	,	PUNCT
eurjchem-2340	532	8	m.	m.	NOUN
eurjchem-2340	532	9	s.	s.	PROPN
eurjchem-2340	533	1	the	the	DET
eurjchem-2340	533	2	kinetics	kinetic	NOUN
eurjchem-2340	533	3	of	of	ADP
eurjchem-2340	533	4	nitration	nitration	NOUN
eurjchem-2340	533	5	of	of	ADP
eurjchem-2340	533	6	aromatic	aromatic	ADJ
eurjchem-2340	533	7	nitro	nitro	NOUN
eurjchem-2340	533	8	compounds	compound	NOUN
eurjchem-2340	533	9	in	in	ADP
eurjchem-2340	533	10	sulfuric	sulfuric	ADJ
eurjchem-2340	533	11	acid	acid	NOUN
eurjchem-2340	533	12	.	.	PUNCT
eurjchem-2340	534	1	j.	j.	PROPN
eurjchem-2340	534	2	am	am	PROPN
eurjchem-2340	534	3	.	.	PUNCT
eurjchem-2340	535	1	chem	chem	NOUN
eurjchem-2340	535	2	.	.	PUNCT
eurjchem-2340	536	1	soc	soc	PROPN
eurjchem-2340	536	2	.	.	PUNCT
eurjchem-2340	537	1	1946	1946	NUM
eurjchem-2340	537	2	,	,	PUNCT
eurjchem-2340	537	3	68	68	NUM
eurjchem-2340	537	4	,	,	PUNCT
eurjchem-2340	537	5	1871	1871	NUM
eurjchem-2340	537	6	–	–	PUNCT
eurjchem-2340	537	7	1876	1876	NUM
eurjchem-2340	537	8	.	.	PUNCT
eurjchem-2340	538	1	[	[	X
eurjchem-2340	538	2	9	9	NUM
eurjchem-2340	538	3	]	]	PUNCT
eurjchem-2340	538	4	.	.	PUNCT
eurjchem-2340	538	5	bennett	bennett	PROPN
eurjchem-2340	538	6	,	,	PUNCT
eurjchem-2340	538	7	g.	g.	PROPN
eurjchem-2340	538	8	m.	m.	PROPN
eurjchem-2340	538	9	;	;	PUNCT
eurjchem-2340	538	10	brand	brand	NOUN
eurjchem-2340	538	11	,	,	PUNCT
eurjchem-2340	538	12	j.	j.	PROPN
eurjchem-2340	538	13	c.	c.	PROPN
eurjchem-2340	538	14	d.	d.	PROPN
eurjchem-2340	538	15	;	;	PUNCT
eurjchem-2340	538	16	williams	williams	PROPN
eurjchem-2340	538	17	,	,	PUNCT
eurjchem-2340	538	18	g.	g.	PROPN
eurjchem-2340	538	19	188	188	NUM
eurjchem-2340	538	20	.	.	PUNCT
eurjchem-2340	538	21	nitration	nitration	NOUN
eurjchem-2340	538	22	in	in	ADP
eurjchem-2340	538	23	sulphuric	sulphuric	ADJ
eurjchem-2340	538	24	acid	acid	PROPN
eurjchem-2340	538	25	.	.	PUNCT
eurjchem-2340	539	1	part	part	PROPN
eurjchem-2340	539	2	i.	i.	PROPN
eurjchem-2340	539	3	the	the	DET
eurjchem-2340	539	4	nature	nature	NOUN
eurjchem-2340	539	5	of	of	ADP
eurjchem-2340	539	6	the	the	DET
eurjchem-2340	539	7	nitrating	nitrate	VERB
eurjchem-2340	539	8	agent	agent	NOUN
eurjchem-2340	539	9	in	in	ADP
eurjchem-2340	539	10	nitric	nitric	ADJ
eurjchem-2340	539	11	–	–	PUNCT
eurjchem-2340	539	12	sulphuric	sulphuric	ADJ
eurjchem-2340	539	13	acid	acid	NOUN
eurjchem-2340	539	14	mixtures	mixture	NOUN
eurjchem-2340	539	15	.	.	PUNCT
eurjchem-2340	540	1	j.	j.	PROPN
eurjchem-2340	540	2	chem	chem	PROPN
eurjchem-2340	540	3	.	.	PUNCT
eurjchem-2340	541	1	soc	soc	PROPN
eurjchem-2340	541	2	.	.	PUNCT
eurjchem-2340	542	1	1946	1946	NUM
eurjchem-2340	542	2	,	,	PUNCT
eurjchem-2340	542	3	869–875	869–875	NUM
eurjchem-2340	542	4	.	.	PUNCT
eurjchem-2340	543	1	[	[	X
eurjchem-2340	543	2	10	10	NUM
eurjchem-2340	543	3	]	]	PUNCT
eurjchem-2340	543	4	.	.	PUNCT
eurjchem-2340	544	1	olah	olah	PROPN
eurjchem-2340	544	2	,	,	PUNCT
eurjchem-2340	544	3	g.	g.	PROPN
eurjchem-2340	544	4	a.	a.	NOUN
eurjchem-2340	544	5	aromatic	aromatic	ADJ
eurjchem-2340	544	6	substitution	substitution	NOUN
eurjchem-2340	544	7	.	.	PUNCT
eurjchem-2340	545	1	xxviii	xxviii	PROPN
eurjchem-2340	545	2	.	.	PUNCT
eurjchem-2340	545	3	mechanism	mechanism	NOUN
eurjchem-2340	545	4	of	of	ADP
eurjchem-2340	545	5	electrophilic	electrophilic	ADJ
eurjchem-2340	545	6	aromatic	aromatic	ADJ
eurjchem-2340	545	7	substitutions	substitution	NOUN
eurjchem-2340	545	8	.	.	PUNCT
eurjchem-2340	546	1	acc	acc	PROPN
eurjchem-2340	546	2	.	.	PROPN
eurjchem-2340	546	3	chem	chem	PROPN
eurjchem-2340	546	4	.	.	PUNCT
eurjchem-2340	547	1	res	re	NOUN
eurjchem-2340	547	2	.	.	PROPN
eurjchem-2340	547	3	1971	1971	NUM
eurjchem-2340	547	4	,	,	PUNCT
eurjchem-2340	547	5	4	4	NUM
eurjchem-2340	547	6	,	,	PUNCT
eurjchem-2340	547	7	240–248	240–248	NUM
eurjchem-2340	547	8	.	.	PUNCT
eurjchem-2340	548	1	[	[	X
eurjchem-2340	548	2	11	11	NUM
eurjchem-2340	548	3	]	]	PUNCT
eurjchem-2340	548	4	.	.	PUNCT
eurjchem-2340	549	1	ridd	ridd	PROPN
eurjchem-2340	549	2	,	,	PUNCT
eurjchem-2340	549	3	j.	j.	PROPN
eurjchem-2340	549	4	h.	h.	PROPN
eurjchem-2340	549	5	mechanism	mechanism	NOUN
eurjchem-2340	549	6	of	of	ADP
eurjchem-2340	549	7	aromatic	aromatic	ADJ
eurjchem-2340	549	8	nitration	nitration	NOUN
eurjchem-2340	549	9	.	.	PUNCT
eurjchem-2340	550	1	acc	acc	PROPN
eurjchem-2340	550	2	.	.	PROPN
eurjchem-2340	550	3	chem	chem	PROPN
eurjchem-2340	550	4	.	.	PUNCT
eurjchem-2340	551	1	res	re	NOUN
eurjchem-2340	551	2	.	.	PROPN
eurjchem-2340	551	3	1971	1971	NUM
eurjchem-2340	551	4	,	,	PUNCT
eurjchem-2340	551	5	4	4	NUM
eurjchem-2340	551	6	,	,	PUNCT
eurjchem-2340	551	7	248–253	248–253	NUM
eurjchem-2340	551	8	.	.	PUNCT
eurjchem-2340	552	1	[	[	X
eurjchem-2340	552	2	12	12	NUM
eurjchem-2340	552	3	]	]	PUNCT
eurjchem-2340	552	4	.	.	PUNCT
eurjchem-2340	553	1	hughes	hughes	PROPN
eurjchem-2340	553	2	,	,	PUNCT
eurjchem-2340	553	3	e.	e.	PROPN
eurjchem-2340	553	4	d.	d.	PROPN
eurjchem-2340	553	5	;	;	PUNCT
eurjchem-2340	553	6	ingold	ingold	PROPN
eurjchem-2340	553	7	,	,	PUNCT
eurjchem-2340	553	8	c.	c.	PROPN
eurjchem-2340	553	9	k.	k.	PROPN
eurjchem-2340	553	10	;	;	PUNCT
eurjchem-2340	553	11	reed	reed	PROPN
eurjchem-2340	553	12	,	,	PUNCT
eurjchem-2340	553	13	r.	r.	PROPN
eurjchem-2340	553	14	i.	i.	PROPN
eurjchem-2340	553	15	kinetics	kinetics	PROPN
eurjchem-2340	553	16	of	of	ADP
eurjchem-2340	553	17	aromatic	aromatic	ADJ
eurjchem-2340	553	18	nitration	nitration	NOUN
eurjchem-2340	553	19	:	:	PUNCT
eurjchem-2340	553	20	the	the	DET
eurjchem-2340	553	21	nitronium	nitronium	NOUN
eurjchem-2340	553	22	ion	ion	NOUN
eurjchem-2340	553	23	.	.	PUNCT
eurjchem-2340	554	1	nature	nature	NOUN
eurjchem-2340	554	2	1946	1946	NUM
eurjchem-2340	554	3	,	,	PUNCT
eurjchem-2340	554	4	158	158	NUM
eurjchem-2340	554	5	,	,	PUNCT
eurjchem-2340	554	6	448–449	448–449	NUM
eurjchem-2340	554	7	.	.	PUNCT
eurjchem-2340	555	1	[	[	X
eurjchem-2340	555	2	13	13	NUM
eurjchem-2340	555	3	]	]	PUNCT
eurjchem-2340	555	4	.	.	PUNCT
eurjchem-2340	556	1	hughes	hughes	PROPN
eurjchem-2340	556	2	,	,	PUNCT
eurjchem-2340	556	3	e.	e.	PROPN
eurjchem-2340	556	4	d.	d.	PROPN
eurjchem-2340	556	5	;	;	PUNCT
eurjchem-2340	556	6	ingold	ingold	PROPN
eurjchem-2340	556	7	,	,	PUNCT
eurjchem-2340	556	8	c.	c.	PROPN
eurjchem-2340	556	9	k.	k.	PROPN
eurjchem-2340	556	10	;	;	PUNCT
eurjchem-2340	556	11	reed	reed	PROPN
eurjchem-2340	556	12	,	,	PUNCT
eurjchem-2340	556	13	r.	r.	PROPN
eurjchem-2340	556	14	i.	i.	PROPN
eurjchem-2340	556	15	493	493	NUM
eurjchem-2340	556	16	.	.	PUNCT
eurjchem-2340	557	1	kinetics	kinetic	NOUN
eurjchem-2340	557	2	and	and	CCONJ
eurjchem-2340	557	3	mechanism	mechanism	NOUN
eurjchem-2340	557	4	of	of	ADP
eurjchem-2340	557	5	aromatic	aromatic	ADJ
eurjchem-2340	557	6	nitration	nitration	NOUN
eurjchem-2340	557	7	.	.	PUNCT
eurjchem-2340	558	1	part	part	PROPN
eurjchem-2340	558	2	ii	ii	PROPN
eurjchem-2340	558	3	.	.	PROPN
eurjchem-2340	558	4	nitration	nitration	NOUN
eurjchem-2340	558	5	by	by	ADP
eurjchem-2340	558	6	the	the	DET
eurjchem-2340	558	7	nitronium	nitronium	NOUN
eurjchem-2340	558	8	ion	ion	NOUN
eurjchem-2340	558	9	,	,	PUNCT
eurjchem-2340	558	10	no2	no2	NOUN
eurjchem-2340	558	11	+	+	PUNCT
eurjchem-2340	558	12	,	,	PUNCT
eurjchem-2340	558	13	derived	derive	VERB
eurjchem-2340	558	14	from	from	ADP
eurjchem-2340	558	15	nitric	nitric	ADJ
eurjchem-2340	558	16	acid	acid	NOUN
eurjchem-2340	558	17	.	.	PUNCT
eurjchem-2340	559	1	j.	j.	PROPN
eurjchem-2340	559	2	chem	chem	PROPN
eurjchem-2340	559	3	.	.	PUNCT
eurjchem-2340	560	1	soc	soc	PROPN
eurjchem-2340	560	2	.	.	PUNCT
eurjchem-2340	561	1	1950	1950	NUM
eurjchem-2340	561	2	,	,	PUNCT
eurjchem-2340	561	3	2400–2440	2400–2440	NUM
eurjchem-2340	561	4	.	.	PUNCT
eurjchem-2340	562	1	[	[	X
eurjchem-2340	562	2	14	14	NUM
eurjchem-2340	562	3	]	]	PUNCT
eurjchem-2340	562	4	.	.	PUNCT
eurjchem-2340	563	1	gold	gold	NOUN
eurjchem-2340	563	2	,	,	PUNCT
eurjchem-2340	563	3	v.	v.	PROPN
eurjchem-2340	563	4	;	;	PUNCT
eurjchem-2340	563	5	hughes	hughes	PROPN
eurjchem-2340	563	6	,	,	PUNCT
eurjchem-2340	563	7	e.	e.	PROPN
eurjchem-2340	563	8	d.	d.	PROPN
eurjchem-2340	563	9	;	;	PUNCT
eurjchem-2340	563	10	ingold	ingold	PROPN
eurjchem-2340	563	11	,	,	PUNCT
eurjchem-2340	563	12	c.	c.	PROPN
eurjchem-2340	563	13	k.	k.	PROPN
eurjchem-2340	563	14	;	;	PUNCT
eurjchem-2340	563	15	williams	williams	PROPN
eurjchem-2340	563	16	,	,	PUNCT
eurjchem-2340	563	17	g.	g.	PROPN
eurjchem-2340	563	18	h.	h.	PROPN
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eurjchem-2340	563	20	.	.	PUNCT
eurjchem-2340	564	1	kinetics	kinetic	NOUN
eurjchem-2340	564	2	and	and	CCONJ
eurjchem-2340	564	3	mechanism	mechanism	NOUN
eurjchem-2340	564	4	of	of	ADP
eurjchem-2340	564	5	aromatic	aromatic	ADJ
eurjchem-2340	564	6	nitration	nitration	NOUN
eurjchem-2340	564	7	.	.	PUNCT
eurjchem-2340	565	1	part	part	NOUN
eurjchem-2340	565	2	iv	iv	PROPN
eurjchem-2340	565	3	.	.	PUNCT
eurjchem-2340	565	4	nitration	nitration	NOUN
eurjchem-2340	565	5	by	by	ADP
eurjchem-2340	565	6	dinitrogen	dinitrogen	PROPN
eurjchem-2340	565	7	pentoxide	pentoxide	NOUN
eurjchem-2340	565	8	in	in	ADP
eurjchem-2340	565	9	aprotic	aprotic	ADJ
eurjchem-2340	565	10	solvents	solvent	NOUN
eurjchem-2340	565	11	.	.	PUNCT
eurjchem-2340	566	1	j.	j.	PROPN
eurjchem-2340	566	2	chem	chem	PROPN
eurjchem-2340	566	3	.	.	PUNCT
eurjchem-2340	567	1	soc	soc	PROPN
eurjchem-2340	567	2	.	.	PUNCT
eurjchem-2340	568	1	1950	1950	NUM
eurjchem-2340	568	2	,	,	PUNCT
eurjchem-2340	568	3	2452–2466	2452–2466	NUM
eurjchem-2340	568	4	.	.	PUNCT
eurjchem-2340	569	1	[	[	X
eurjchem-2340	569	2	15	15	NUM
eurjchem-2340	569	3	]	]	PUNCT
eurjchem-2340	569	4	.	.	PUNCT
eurjchem-2340	570	1	gold	gold	NOUN
eurjchem-2340	570	2	,	,	PUNCT
eurjchem-2340	570	3	v.	v.	PROPN
eurjchem-2340	570	4	;	;	PUNCT
eurjchem-2340	570	5	hughes	hughes	PROPN
eurjchem-2340	570	6	,	,	PUNCT
eurjchem-2340	570	7	e.	e.	PROPN
eurjchem-2340	570	8	d.	d.	PROPN
eurjchem-2340	570	9	;	;	PUNCT
eurjchem-2340	570	10	ingold	ingold	PROPN
eurjchem-2340	570	11	,	,	PUNCT
eurjchem-2340	570	12	c.	c.	PROPN
eurjchem-2340	570	13	k.	k.	PROPN
eurjchem-2340	570	14	496	496	NUM
eurjchem-2340	570	15	.	.	PUNCT
eurjchem-2340	571	1	kinetics	kinetic	NOUN
eurjchem-2340	571	2	and	and	CCONJ
eurjchem-2340	571	3	mechanism	mechanism	NOUN
eurjchem-2340	571	4	of	of	ADP
eurjchem-2340	571	5	aromatic	aromatic	ADJ
eurjchem-2340	571	6	nitration	nitration	NOUN
eurjchem-2340	571	7	.	.	PUNCT
eurjchem-2340	572	1	part	part	NOUN
eurjchem-2340	572	2	v.	v.	ADP
eurjchem-2340	572	3	nitration	nitration	NOUN
eurjchem-2340	572	4	by	by	ADP
eurjchem-2340	572	5	acyl	acyl	ADJ
eurjchem-2340	572	6	nitrates	nitrate	NOUN
eurjchem-2340	572	7	,	,	PUNCT
eurjchem-2340	572	8	particularly	particularly	ADV
eurjchem-2340	572	9	by	by	ADP
eurjchem-2340	572	10	benzoyl	benzoyl	ADJ
eurjchem-2340	572	11	nitrate	nitrate	NOUN
eurjchem-2340	572	12	.	.	PUNCT
eurjchem-2340	573	1	j.	j.	PROPN
eurjchem-2340	573	2	chem	chem	PROPN
eurjchem-2340	573	3	.	.	PUNCT
eurjchem-2340	574	1	soc	soc	PROPN
eurjchem-2340	574	2	.	.	PUNCT
eurjchem-2340	575	1	1950	1950	NUM
eurjchem-2340	575	2	,	,	PUNCT
eurjchem-2340	575	3	2467–2473	2467–2473	NUM
eurjchem-2340	575	4	.	.	PUNCT
eurjchem-2340	576	1	mailto:shihc@mail.tsinghua.edu.cn	mailto:shihc@mail.tsinghua.edu.cn	PROPN
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eurjchem-2340	576	3	52	52	NUM
eurjchem-2340	576	4	hongchang	hongchang	PROPN
eurjchem-2340	576	5	shi	shi	PROPN
eurjchem-2340	576	6	/	/	SYM
eurjchem-2340	576	7	european	european	PROPN
eurjchem-2340	576	8	journal	journal	PROPN
eurjchem-2340	576	9	of	of	ADP
eurjchem-2340	576	10	chemistry	chemistry	NOUN
eurjchem-2340	576	11	14	14	NUM
eurjchem-2340	576	12	(	(	PUNCT
eurjchem-2340	576	13	1	1	NUM
eurjchem-2340	576	14	)	)	PUNCT
eurjchem-2340	576	15	(	(	PUNCT
eurjchem-2340	576	16	2023	2023	NUM
eurjchem-2340	576	17	)	)	PUNCT
eurjchem-2340	576	18	39	39	NUM
eurjchem-2340	576	19	-	-	SYM
eurjchem-2340	576	20	52	52	NUM
eurjchem-2340	576	21	2023	2023	NUM
eurjchem-2340	576	22	–	–	PUNCT
eurjchem-2340	576	23	european	european	ADJ
eurjchem-2340	576	24	journal	journal	NOUN
eurjchem-2340	576	25	of	of	ADP
eurjchem-2340	576	26	chemistry	chemistry	NOUN
eurjchem-2340	576	27	–	–	PUNCT
eurjchem-2340	576	28	cc	cc	NOUN
eurjchem-2340	576	29	by	by	ADP
eurjchem-2340	576	30	nc	nc	PROPN
eurjchem-2340	576	31	–	–	PUNCT
eurjchem-2340	576	32	doi	doi	NOUN
eurjchem-2340	576	33	:	:	PUNCT
eurjchem-2340	576	34	10.5155	10.5155	NUM
eurjchem-2340	576	35	/	/	SYM
eurjchem-2340	576	36	eurjchem.14.1.39	eurjchem.14.1.39	NOUN
eurjchem-2340	576	37	-	-	NOUN
eurjchem-2340	576	38	52.2340	52.2340	NUM
eurjchem-2340	576	39	[	[	X
eurjchem-2340	576	40	16	16	NUM
eurjchem-2340	576	41	]	]	PUNCT
eurjchem-2340	576	42	.	.	PUNCT
eurjchem-2340	577	1	gillespie	gillespie	PROPN
eurjchem-2340	577	2	,	,	PUNCT
eurjchem-2340	577	3	r.	r.	PROPN
eurjchem-2340	577	4	j.	j.	PROPN
eurjchem-2340	577	5	;	;	PUNCT
eurjchem-2340	577	6	hughes	hughes	PROPN
eurjchem-2340	577	7	,	,	PUNCT
eurjchem-2340	577	8	e.	e.	PROPN
eurjchem-2340	577	9	d.	d.	PROPN
eurjchem-2340	577	10	;	;	PUNCT
eurjchem-2340	577	11	ingold	ingold	PROPN
eurjchem-2340	577	12	,	,	PUNCT
eurjchem-2340	577	13	c.	c.	PROPN
eurjchem-2340	577	14	k.	k.	PROPN
eurjchem-2340	577	15	504	504	NUM
eurjchem-2340	577	16	.	.	PUNCT
eurjchem-2340	578	1	cryoscopic	cryoscopic	NOUN
eurjchem-2340	578	2	measurements	measurement	NOUN
eurjchem-2340	578	3	in	in	ADP
eurjchem-2340	578	4	nitric	nitric	ADJ
eurjchem-2340	578	5	acid	acid	NOUN
eurjchem-2340	578	6	.	.	PUNCT
eurjchem-2340	579	1	part	part	PROPN
eurjchem-2340	579	2	i.	i.	PROPN
eurjchem-2340	579	3	the	the	DET
eurjchem-2340	579	4	solutes	solute	NOUN
eurjchem-2340	579	5	dinitrogen	dinitrogen	NOUN
eurjchem-2340	579	6	pentoxide	pentoxide	NOUN
eurjchem-2340	579	7	and	and	CCONJ
eurjchem-2340	579	8	water	water	NOUN
eurjchem-2340	579	9	.	.	PUNCT
eurjchem-2340	580	1	the	the	DET
eurjchem-2340	580	2	self	self	NOUN
eurjchem-2340	580	3	-	-	PUNCT
eurjchem-2340	580	4	dissociation	dissociation	NOUN
eurjchem-2340	580	5	of	of	ADP
eurjchem-2340	580	6	nitric	nitric	ADJ
eurjchem-2340	580	7	acid	acid	NOUN
eurjchem-2340	580	8	.	.	PUNCT
eurjchem-2340	581	1	j.	j.	PROPN
eurjchem-2340	581	2	chem	chem	PROPN
eurjchem-2340	581	3	.	.	PUNCT
eurjchem-2340	582	1	soc	soc	PROPN
eurjchem-2340	582	2	.	.	PUNCT
eurjchem-2340	583	1	1950	1950	NUM
eurjchem-2340	583	2	,	,	PUNCT
eurjchem-2340	583	3	2552–2558	2552–2558	NUM
eurjchem-2340	583	4	.	.	PUNCT
eurjchem-2340	584	1	[	[	X
eurjchem-2340	584	2	17	17	NUM
eurjchem-2340	584	3	]	]	PUNCT
eurjchem-2340	584	4	.	.	PUNCT
eurjchem-2340	585	1	ingold	ingold	PROPN
eurjchem-2340	585	2	,	,	PUNCT
eurjchem-2340	585	3	c.	c.	PROPN
eurjchem-2340	585	4	k.	k.	PROPN
eurjchem-2340	585	5	;	;	PUNCT
eurjchem-2340	585	6	millen	millen	PROPN
eurjchem-2340	585	7	,	,	PUNCT
eurjchem-2340	585	8	d.	d.	PROPN
eurjchem-2340	585	9	j.	j.	PROPN
eurjchem-2340	585	10	;	;	PUNCT
eurjchem-2340	585	11	poole	poole	PROPN
eurjchem-2340	585	12	,	,	PUNCT
eurjchem-2340	585	13	h.	h.	PROPN
eurjchem-2340	585	14	g.	g.	PROPN
eurjchem-2340	585	15	506	506	NUM
eurjchem-2340	585	16	.	.	PUNCT
eurjchem-2340	586	1	vibrational	vibrational	ADJ
eurjchem-2340	586	2	spectra	spectra	NOUN
eurjchem-2340	586	3	of	of	ADP
eurjchem-2340	586	4	ionic	ionic	ADJ
eurjchem-2340	586	5	forms	form	NOUN
eurjchem-2340	586	6	of	of	ADP
eurjchem-2340	586	7	oxides	oxide	NOUN
eurjchem-2340	586	8	and	and	CCONJ
eurjchem-2340	586	9	oxy	oxy	ADJ
eurjchem-2340	586	10	-	-	PUNCT
eurjchem-2340	586	11	acids	acid	NOUN
eurjchem-2340	586	12	of	of	ADP
eurjchem-2340	586	13	nitrogen	nitrogen	NOUN
eurjchem-2340	586	14	.	.	PUNCT
eurjchem-2340	587	1	part	part	PROPN
eurjchem-2340	587	2	i.	i.	PROPN
eurjchem-2340	587	3	raman	raman	PROPN
eurjchem-2340	587	4	-	-	PUNCT
eurjchem-2340	587	5	spectral	spectral	ADJ
eurjchem-2340	587	6	evidence	evidence	NOUN
eurjchem-2340	587	7	of	of	ADP
eurjchem-2340	587	8	the	the	DET
eurjchem-2340	587	9	ionisation	ionisation	NOUN
eurjchem-2340	587	10	of	of	ADP
eurjchem-2340	587	11	nitric	nitric	ADJ
eurjchem-2340	587	12	acid	acid	NOUN
eurjchem-2340	587	13	by	by	ADP
eurjchem-2340	587	14	perchloric	perchloric	ADJ
eurjchem-2340	587	15	,	,	PUNCT
eurjchem-2340	587	16	sulphuric	sulphuric	ADJ
eurjchem-2340	587	17	,	,	PUNCT
eurjchem-2340	587	18	and	and	CCONJ
eurjchem-2340	587	19	selenic	selenic	ADJ
eurjchem-2340	587	20	acids	acid	NOUN
eurjchem-2340	587	21	.	.	PUNCT
eurjchem-2340	588	1	spectroscopic	spectroscopic	ADJ
eurjchem-2340	588	2	identification	identification	NOUN
eurjchem-2340	588	3	of	of	ADP
eurjchem-2340	588	4	the	the	DET
eurjchem-2340	588	5	nitronium	nitronium	NOUN
eurjchem-2340	588	6	ion	ion	NOUN
eurjchem-2340	588	7	,	,	PUNCT
eurjchem-2340	588	8	no2	no2	NOUN
eurjchem-2340	588	9	+	+	PROPN
eurjchem-2340	588	10	.	.	PUNCT
eurjchem-2340	588	11	j.	j.	PROPN
eurjchem-2340	588	12	chem	chem	PROPN
eurjchem-2340	588	13	.	.	PUNCT
eurjchem-2340	589	1	soc	soc	PROPN
eurjchem-2340	589	2	.	.	PUNCT
eurjchem-2340	590	1	1950	1950	NUM
eurjchem-2340	590	2	,	,	PUNCT
eurjchem-2340	590	3	2576–2589	2576–2589	NUM
eurjchem-2340	590	4	.	.	PUNCT
eurjchem-2340	591	1	[	[	X
eurjchem-2340	591	2	18	18	NUM
eurjchem-2340	591	3	]	]	PUNCT
eurjchem-2340	591	4	.	.	PUNCT
eurjchem-2340	592	1	ingold	ingold	PROPN
eurjchem-2340	592	2	,	,	PUNCT
eurjchem-2340	592	3	c.	c.	PROPN
eurjchem-2340	592	4	k.	k.	PROPN
eurjchem-2340	592	5	;	;	PUNCT
eurjchem-2340	592	6	millen	millen	PROPN
eurjchem-2340	592	7	,	,	PUNCT
eurjchem-2340	592	8	d.	d.	PROPN
eurjchem-2340	592	9	j.	j.	PROPN
eurjchem-2340	592	10	510	510	NUM
eurjchem-2340	592	11	.	.	PUNCT
eurjchem-2340	593	1	vibrational	vibrational	ADJ
eurjchem-2340	593	2	spectra	spectra	NOUN
eurjchem-2340	593	3	of	of	ADP
eurjchem-2340	593	4	ionic	ionic	ADJ
eurjchem-2340	593	5	forms	form	NOUN
eurjchem-2340	593	6	of	of	ADP
eurjchem-2340	593	7	oxides	oxide	NOUN
eurjchem-2340	593	8	and	and	CCONJ
eurjchem-2340	593	9	oxy	oxy	ADJ
eurjchem-2340	593	10	-	-	PUNCT
eurjchem-2340	593	11	acids	acid	NOUN
eurjchem-2340	593	12	of	of	ADP
eurjchem-2340	593	13	nitrogen	nitrogen	NOUN
eurjchem-2340	593	14	.	.	PUNCT
eurjchem-2340	594	1	part	part	NOUN
eurjchem-2340	594	2	v.	v.	ADP
eurjchem-2340	594	3	raman	raman	ADJ
eurjchem-2340	594	4	spectral	spectral	ADJ
eurjchem-2340	594	5	evidence	evidence	NOUN
eurjchem-2340	594	6	of	of	ADP
eurjchem-2340	594	7	the	the	DET
eurjchem-2340	594	8	ionisation	ionisation	NOUN
eurjchem-2340	594	9	of	of	ADP
eurjchem-2340	594	10	dinitrogen	dinitrogen	NOUN
eurjchem-2340	594	11	pentoxide	pentoxide	NOUN
eurjchem-2340	594	12	in	in	ADP
eurjchem-2340	594	13	nitric	nitric	ADJ
eurjchem-2340	594	14	acid	acid	NOUN
eurjchem-2340	594	15	,	,	PUNCT
eurjchem-2340	594	16	and	and	CCONJ
eurjchem-2340	594	17	of	of	ADP
eurjchem-2340	594	18	the	the	DET
eurjchem-2340	594	19	constitution	constitution	NOUN
eurjchem-2340	594	20	of	of	ADP
eurjchem-2340	594	21	anhydrous	anhydrous	ADJ
eurjchem-2340	594	22	nitric	nitric	ADJ
eurjchem-2340	594	23	acid	acid	NOUN
eurjchem-2340	594	24	.	.	PUNCT
eurjchem-2340	595	1	j.	j.	PROPN
eurjchem-2340	595	2	chem	chem	PROPN
eurjchem-2340	595	3	.	.	PUNCT
eurjchem-2340	596	1	soc	soc	PROPN
eurjchem-2340	596	2	.	.	PUNCT
eurjchem-2340	597	1	1950	1950	NUM
eurjchem-2340	597	2	,	,	PUNCT
eurjchem-2340	597	3	2612–2619	2612–2619	NUM
eurjchem-2340	597	4	.	.	PUNCT
eurjchem-2340	598	1	[	[	X
eurjchem-2340	598	2	19	19	NUM
eurjchem-2340	598	3	]	]	PUNCT
eurjchem-2340	598	4	.	.	PUNCT
eurjchem-2340	599	1	bunton	bunton	PROPN
eurjchem-2340	599	2	,	,	PUNCT
eurjchem-2340	599	3	c.	c.	PROPN
eurjchem-2340	599	4	a.	a.	PROPN
eurjchem-2340	599	5	;	;	PUNCT
eurjchem-2340	599	6	hughes	hughes	PROPN
eurjchem-2340	599	7	,	,	PUNCT
eurjchem-2340	599	8	e.	e.	PROPN
eurjchem-2340	599	9	d.	d.	PROPN
eurjchem-2340	599	10	;	;	PUNCT
eurjchem-2340	599	11	ingold	ingold	PROPN
eurjchem-2340	599	12	,	,	PUNCT
eurjchem-2340	599	13	c.	c.	PROPN
eurjchem-2340	599	14	k.	k.	PROPN
eurjchem-2340	599	15	;	;	PUNCT
eurjchem-2340	599	16	jacobs	jacobs	PROPN
eurjchem-2340	599	17	,	,	PUNCT
eurjchem-2340	599	18	d.	d.	PROPN
eurjchem-2340	599	19	i.	i.	PROPN
eurjchem-2340	599	20	h.	h.	PROPN
eurjchem-2340	599	21	;	;	PUNCT
eurjchem-2340	599	22	jones	jones	PROPN
eurjchem-2340	599	23	,	,	PUNCT
eurjchem-2340	599	24	m.	m.	PROPN
eurjchem-2340	599	25	h.	h.	PROPN
eurjchem-2340	599	26	;	;	PUNCT
eurjchem-2340	599	27	minkoff	minkoff	PROPN
eurjchem-2340	599	28	,	,	PUNCT
eurjchem-2340	599	29	g.	g.	PROPN
eurjchem-2340	599	30	j.	j.	PROPN
eurjchem-2340	599	31	;	;	PUNCT
eurjchem-2340	599	32	reed	reed	PROPN
eurjchem-2340	599	33	,	,	PUNCT
eurjchem-2340	599	34	r.	r.	PROPN
eurjchem-2340	599	35	i.	i.	PROPN
eurjchem-2340	599	36	512	512	NUM
eurjchem-2340	599	37	.	.	PUNCT
eurjchem-2340	600	1	kinetics	kinetic	NOUN
eurjchem-2340	600	2	and	and	CCONJ
eurjchem-2340	600	3	mechanism	mechanism	NOUN
eurjchem-2340	600	4	of	of	ADP
eurjchem-2340	600	5	aromatic	aromatic	ADJ
eurjchem-2340	600	6	nitration	nitration	NOUN
eurjchem-2340	600	7	.	.	PUNCT
eurjchem-2340	601	1	part	part	NOUN
eurjchem-2340	601	2	vi	vi	PROPN
eurjchem-2340	601	3	.	.	PUNCT
eurjchem-2340	602	1	the	the	DET
eurjchem-2340	602	2	nitration	nitration	NOUN
eurjchem-2340	602	3	of	of	ADP
eurjchem-2340	602	4	phenols	phenol	NOUN
eurjchem-2340	602	5	and	and	CCONJ
eurjchem-2340	602	6	phenolic	phenolic	ADJ
eurjchem-2340	602	7	ethers	ether	NOUN
eurjchem-2340	602	8	:	:	PUNCT
eurjchem-2340	602	9	the	the	DET
eurjchem-2340	602	10	concomitant	concomitant	ADJ
eurjchem-2340	602	11	dealkylation	dealkylation	NOUN
eurjchem-2340	602	12	of	of	ADP
eurjchem-2340	602	13	phenolic	phenolic	ADJ
eurjchem-2340	602	14	ethers	ether	NOUN
eurjchem-2340	602	15	.	.	PUNCT
eurjchem-2340	603	1	the	the	DET
eurjchem-2340	603	2	role	role	NOUN
eurjchem-2340	603	3	of	of	ADP
eurjchem-2340	603	4	nitrous	nitrous	ADJ
eurjchem-2340	603	5	acid	acid	NOUN
eurjchem-2340	603	6	.	.	PUNCT
eurjchem-2340	604	1	j.	j.	PROPN
eurjchem-2340	604	2	chem	chem	PROPN
eurjchem-2340	604	3	.	.	PUNCT
eurjchem-2340	605	1	soc	soc	PROPN
eurjchem-2340	605	2	.	.	PUNCT
eurjchem-2340	606	1	1950	1950	NUM
eurjchem-2340	606	2	,	,	PUNCT
eurjchem-2340	606	3	2628–2656	2628–2656	NUM
eurjchem-2340	606	4	.	.	PUNCT
eurjchem-2340	607	1	[	[	X
eurjchem-2340	607	2	20	20	NUM
eurjchem-2340	607	3	]	]	PUNCT
eurjchem-2340	607	4	.	.	PUNCT
eurjchem-2340	608	1	ingold	ingold	PROPN
eurjchem-2340	608	2	,	,	PUNCT
eurjchem-2340	608	3	c.	c.	PROPN
eurjchem-2340	608	4	k.	k.	PROPN
eurjchem-2340	608	5	structure	structure	PROPN
eurjchem-2340	608	6	and	and	CCONJ
eurjchem-2340	608	7	mechanism	mechanism	NOUN
eurjchem-2340	608	8	in	in	ADP
eurjchem-2340	608	9	organic	organic	ADJ
eurjchem-2340	608	10	chemistry	chemistry	NOUN
eurjchem-2340	608	11	;	;	PUNCT
eurjchem-2340	608	12	2nd	2nd	ADJ
eurjchem-2340	608	13	ed	ed	NOUN
eurjchem-2340	608	14	.	.	PUNCT
eurjchem-2340	608	15	;	;	PUNCT
eurjchem-2340	608	16	harpercollins	harpercollin	VERB
eurjchem-2340	608	17	distribution	distribution	NOUN
eurjchem-2340	608	18	services	service	NOUN
eurjchem-2340	608	19	:	:	PUNCT
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eurjchem-2340	608	21	,	,	PUNCT
eurjchem-2340	608	22	scotland	scotland	PROPN
eurjchem-2340	608	23	,	,	PUNCT
eurjchem-2340	608	24	1970	1970	NUM
eurjchem-2340	608	25	.	.	PUNCT
eurjchem-2340	609	1	[	[	X
eurjchem-2340	609	2	21	21	NUM
eurjchem-2340	609	3	]	]	PUNCT
eurjchem-2340	609	4	.	.	PUNCT
eurjchem-2340	610	1	benford	benford	PROPN
eurjchem-2340	610	2	,	,	PUNCT
eurjchem-2340	610	3	g.	g.	PROPN
eurjchem-2340	610	4	a.	a.	PROPN
eurjchem-2340	610	5	;	;	PUNCT
eurjchem-2340	610	6	bunton	bunton	PROPN
eurjchem-2340	610	7	,	,	PUNCT
eurjchem-2340	610	8	c.	c.	PROPN
eurjchem-2340	610	9	a.	a.	PROPN
eurjchem-2340	610	10	;	;	PUNCT
eurjchem-2340	610	11	halbertstadt	halbertstadt	PROPN
eurjchem-2340	610	12	,	,	PUNCT
eurjchem-2340	610	13	e.	e.	PROPN
eurjchem-2340	610	14	s.	s.	PROPN
eurjchem-2340	610	15	;	;	PUNCT
eurjchem-2340	610	16	hughes	hughes	PROPN
eurjchem-2340	610	17	,	,	PUNCT
eurjchem-2340	610	18	e.	e.	PROPN
eurjchem-2340	610	19	d.	d.	PROPN
eurjchem-2340	610	20	;	;	PUNCT
eurjchem-2340	610	21	ingold	ingold	PROPN
eurjchem-2340	610	22	,	,	PUNCT
eurjchem-2340	610	23	c.	c.	PROPN
eurjchem-2340	610	24	k.	k.	PROPN
eurjchem-2340	610	25	;	;	PUNCT
eurjchem-2340	610	26	minkoff	minkoff	PROPN
eurjchem-2340	610	27	,	,	PUNCT
eurjchem-2340	610	28	g.	g.	PROPN
eurjchem-2340	610	29	j.	j.	PROPN
eurjchem-2340	610	30	;	;	PUNCT
eurjchem-2340	610	31	reed	reed	PROPN
eurjchem-2340	610	32	,	,	PUNCT
eurjchem-2340	610	33	r.	r.	PROPN
eurjchem-2340	610	34	i.	i.	PROPN
eurjchem-2340	610	35	univalent	univalent	PROPN
eurjchem-2340	610	36	electron	electron	NOUN
eurjchem-2340	610	37	transfers	transfer	NOUN
eurjchem-2340	610	38	in	in	ADP
eurjchem-2340	610	39	aromatic	aromatic	ADJ
eurjchem-2340	610	40	nitration	nitration	NOUN
eurjchem-2340	610	41	?	?	PUNCT
eurjchem-2340	611	1	nature	nature	NOUN
eurjchem-2340	611	2	1945	1945	NUM
eurjchem-2340	611	3	,	,	PUNCT
eurjchem-2340	611	4	156	156	NUM
eurjchem-2340	611	5	,	,	PUNCT
eurjchem-2340	611	6	688–688	688–688	NUM
eurjchem-2340	611	7	.	.	PUNCT
eurjchem-2340	612	1	[	[	X
eurjchem-2340	612	2	22	22	NUM
eurjchem-2340	612	3	]	]	PUNCT
eurjchem-2340	612	4	.	.	PUNCT
eurjchem-2340	612	5	sheats	sheats	PROPN
eurjchem-2340	612	6	,	,	PUNCT
eurjchem-2340	612	7	g.	g.	PROPN
eurjchem-2340	612	8	f.	f.	PROPN
eurjchem-2340	612	9	;	;	PUNCT
eurjchem-2340	612	10	strachan	strachan	PROPN
eurjchem-2340	612	11	,	,	PUNCT
eurjchem-2340	612	12	a.	a.	PROPN
eurjchem-2340	612	13	n.	n.	PROPN
eurjchem-2340	612	14	rates	rate	NOUN
eurjchem-2340	612	15	and	and	CCONJ
eurjchem-2340	612	16	activation	activation	NOUN
eurjchem-2340	612	17	energies	energy	NOUN
eurjchem-2340	612	18	of	of	ADP
eurjchem-2340	612	19	nitronium	nitronium	NOUN
eurjchem-2340	612	20	ion	ion	NOUN
eurjchem-2340	612	21	formation	formation	NOUN
eurjchem-2340	612	22	and	and	CCONJ
eurjchem-2340	612	23	reaction	reaction	NOUN
eurjchem-2340	612	24	in	in	ADP
eurjchem-2340	612	25	the	the	DET
eurjchem-2340	612	26	nitration	nitration	NOUN
eurjchem-2340	612	27	of	of	ADP
eurjchem-2340	612	28	toluene	toluene	NOUN
eurjchem-2340	612	29	in	in	ADP
eurjchem-2340	612	30	∼78	∼78	VERB
eurjchem-2340	612	31	%	%	NOUN
eurjchem-2340	612	32	sulphuric	sulphuric	ADJ
eurjchem-2340	612	33	acid	acid	NOUN
eurjchem-2340	612	34	.	.	PUNCT
eurjchem-2340	613	1	can	can	AUX
eurjchem-2340	613	2	.	.	PUNCT
eurjchem-2340	614	1	j.	j.	PROPN
eurjchem-2340	614	2	chem	chem	PROPN
eurjchem-2340	614	3	.	.	PUNCT
eurjchem-2340	615	1	1978	1978	NUM
eurjchem-2340	615	2	,	,	PUNCT
eurjchem-2340	615	3	56	56	NUM
eurjchem-2340	615	4	,	,	PUNCT
eurjchem-2340	615	5	1280–1283	1280–1283	NUM
eurjchem-2340	615	6	.	.	PUNCT
eurjchem-2340	616	1	[	[	X
eurjchem-2340	616	2	23	23	NUM
eurjchem-2340	616	3	]	]	PUNCT
eurjchem-2340	616	4	.	.	PUNCT
eurjchem-2340	617	1	politzer	politzer	NOUN
eurjchem-2340	617	2	,	,	PUNCT
eurjchem-2340	617	3	p.	p.	PROPN
eurjchem-2340	617	4	;	;	PUNCT
eurjchem-2340	617	5	jayasuriya	jayasuriya	PROPN
eurjchem-2340	617	6	,	,	PUNCT
eurjchem-2340	617	7	k.	k.	PROPN
eurjchem-2340	617	8	;	;	PUNCT
eurjchem-2340	617	9	sjoberg	sjoberg	PROPN
eurjchem-2340	617	10	,	,	PUNCT
eurjchem-2340	617	11	p.	p.	NOUN
eurjchem-2340	617	12	;	;	PUNCT
eurjchem-2340	617	13	laurence	laurence	PROPN
eurjchem-2340	617	14	,	,	PUNCT
eurjchem-2340	617	15	p.	p.	NOUN
eurjchem-2340	617	16	r.	r.	NOUN
eurjchem-2340	617	17	properties	property	NOUN
eurjchem-2340	617	18	of	of	ADP
eurjchem-2340	617	19	some	some	DET
eurjchem-2340	617	20	possible	possible	ADJ
eurjchem-2340	617	21	intermediate	intermediate	ADJ
eurjchem-2340	617	22	stages	stage	NOUN
eurjchem-2340	617	23	in	in	ADP
eurjchem-2340	617	24	the	the	DET
eurjchem-2340	617	25	nitration	nitration	NOUN
eurjchem-2340	617	26	of	of	ADP
eurjchem-2340	617	27	benzene	benzene	NOUN
eurjchem-2340	617	28	and	and	CCONJ
eurjchem-2340	617	29	toluene	toluene	NOUN
eurjchem-2340	617	30	.	.	PUNCT
eurjchem-2340	618	1	j.	j.	PROPN
eurjchem-2340	618	2	am	am	PROPN
eurjchem-2340	618	3	.	.	PUNCT
eurjchem-2340	619	1	chem	chem	NOUN
eurjchem-2340	619	2	.	.	PUNCT
eurjchem-2340	620	1	soc	soc	PROPN
eurjchem-2340	620	2	.	.	PUNCT
eurjchem-2340	621	1	1985	1985	NUM
eurjchem-2340	621	2	,	,	PUNCT
eurjchem-2340	621	3	107	107	NUM
eurjchem-2340	621	4	,	,	PUNCT
eurjchem-2340	621	5	1174–1177	1174–1177	NUM
eurjchem-2340	621	6	.	.	PUNCT
eurjchem-2340	622	1	[	[	X
eurjchem-2340	622	2	24	24	NUM
eurjchem-2340	622	3	]	]	PUNCT
eurjchem-2340	622	4	.	.	PUNCT
eurjchem-2340	623	1	olah	olah	PROPN
eurjchem-2340	623	2	,	,	PUNCT
eurjchem-2340	623	3	g.	g.	PROPN
eurjchem-2340	623	4	a.	a.	PROPN
eurjchem-2340	623	5	;	;	PUNCT
eurjchem-2340	623	6	malhotra	malhotra	PROPN
eurjchem-2340	623	7	,	,	PUNCT
eurjchem-2340	623	8	r.	r.	PROPN
eurjchem-2340	623	9	;	;	PUNCT
eurjchem-2340	623	10	narang	narang	PROPN
eurjchem-2340	623	11	,	,	PUNCT
eurjchem-2340	623	12	s.	s.	PROPN
eurjchem-2340	623	13	c.	c.	PROPN
eurjchem-2340	623	14	nitration	nitration	PROPN
eurjchem-2340	623	15	:	:	PUNCT
eurjchem-2340	623	16	methods	method	NOUN
eurjchem-2340	623	17	and	and	CCONJ
eurjchem-2340	623	18	mechanisms	mechanism	NOUN
eurjchem-2340	623	19	;	;	PUNCT
eurjchem-2340	623	20	wiley	wiley	NOUN
eurjchem-2340	623	21	-	-	PUNCT
eurjchem-2340	623	22	interscience	interscience	PROPN
eurjchem-2340	623	23	:	:	PUNCT
eurjchem-2340	623	24	newy	newy	PROPN
eurjchem-2340	623	25	york	york	PROPN
eurjchem-2340	623	26	,	,	PUNCT
eurjchem-2340	623	27	1989	1989	NUM
eurjchem-2340	623	28	.	.	PUNCT
eurjchem-2340	624	1	[	[	X
eurjchem-2340	624	2	25	25	NUM
eurjchem-2340	624	3	]	]	PUNCT
eurjchem-2340	624	4	.	.	PUNCT
eurjchem-2340	625	1	cardoso	cardoso	PROPN
eurjchem-2340	625	2	,	,	PUNCT
eurjchem-2340	625	3	s.	s.	PROPN
eurjchem-2340	625	4	p.	p.	PROPN
eurjchem-2340	625	5	;	;	PUNCT
eurjchem-2340	625	6	carneiro	carneiro	PROPN
eurjchem-2340	625	7	,	,	PUNCT
eurjchem-2340	625	8	j.	j.	PROPN
eurjchem-2340	625	9	w.	w.	PROPN
eurjchem-2340	625	10	de	de	PROPN
eurjchem-2340	625	11	m.	m.	PROPN
eurjchem-2340	625	12	nitração	nitração	PROPN
eurjchem-2340	625	13	aromática	aromática	PROPN
eurjchem-2340	625	14	:	:	PUNCT
eurjchem-2340	625	15	substituição	substituição	PROPN
eurjchem-2340	625	16	eletrofílica	eletrofílica	PROPN
eurjchem-2340	625	17	ou	ou	PROPN
eurjchem-2340	625	18	reação	reação	PROPN
eurjchem-2340	625	19	com	com	NOUN
eurjchem-2340	625	20	transferência	transferência	PROPN
eurjchem-2340	625	21	de	de	X
eurjchem-2340	625	22	elétrons	elétron	NOUN
eurjchem-2340	625	23	?	?	PUNCT
eurjchem-2340	626	1	quim	quim	ADJ
eurjchem-2340	626	2	.	.	PUNCT
eurjchem-2340	627	1	nova	nova	PROPN
eurjchem-2340	627	2	2001	2001	NUM
eurjchem-2340	627	3	,	,	PUNCT
eurjchem-2340	627	4	24	24	NUM
eurjchem-2340	627	5	,	,	PUNCT
eurjchem-2340	627	6	381–389	381–389	NUM
eurjchem-2340	627	7	.	.	PUNCT
eurjchem-2340	628	1	[	[	X
eurjchem-2340	628	2	26	26	NUM
eurjchem-2340	628	3	]	]	PUNCT
eurjchem-2340	628	4	.	.	PUNCT
eurjchem-2340	629	1	gwaltney	gwaltney	PROPN
eurjchem-2340	629	2	,	,	PUNCT
eurjchem-2340	629	3	s.	s.	PROPN
eurjchem-2340	629	4	r.	r.	PROPN
eurjchem-2340	629	5	;	;	PUNCT
eurjchem-2340	629	6	rosokha	rosokha	ADJ
eurjchem-2340	629	7	,	,	PUNCT
eurjchem-2340	629	8	s.	s.	PROPN
eurjchem-2340	629	9	v.	v.	PROPN
eurjchem-2340	629	10	;	;	PUNCT
eurjchem-2340	629	11	head	head	NOUN
eurjchem-2340	629	12	-	-	PUNCT
eurjchem-2340	629	13	gordon	gordon	PROPN
eurjchem-2340	629	14	,	,	PUNCT
eurjchem-2340	629	15	m.	m.	NOUN
eurjchem-2340	629	16	;	;	PUNCT
eurjchem-2340	629	17	kochi	kochi	PROPN
eurjchem-2340	629	18	,	,	PUNCT
eurjchem-2340	629	19	j.	j.	PROPN
eurjchem-2340	629	20	k.	k.	PROPN
eurjchem-2340	629	21	chargetransfer	chargetransfer	NOUN
eurjchem-2340	629	22	mechanism	mechanism	NOUN
eurjchem-2340	629	23	for	for	ADP
eurjchem-2340	629	24	electrophilic	electrophilic	ADJ
eurjchem-2340	629	25	aromatic	aromatic	ADJ
eurjchem-2340	629	26	nitration	nitration	NOUN
eurjchem-2340	629	27	and	and	CCONJ
eurjchem-2340	629	28	nitrosation	nitrosation	NOUN
eurjchem-2340	629	29	via	via	ADP
eurjchem-2340	629	30	the	the	DET
eurjchem-2340	629	31	convergence	convergence	NOUN
eurjchem-2340	629	32	of	of	ADP
eurjchem-2340	629	33	(	(	PUNCT
eurjchem-2340	629	34	ab	ab	PROPN
eurjchem-2340	629	35	initio	initio	PROPN
eurjchem-2340	629	36	)	)	PUNCT
eurjchem-2340	629	37	molecular	molecular	ADJ
eurjchem-2340	629	38	-	-	PUNCT
eurjchem-2340	629	39	orbital	orbital	ADJ
eurjchem-2340	629	40	and	and	CCONJ
eurjchem-2340	629	41	marcus	marcus	PROPN
eurjchem-2340	629	42	-	-	PUNCT
eurjchem-2340	629	43	hush	hush	ADJ
eurjchem-2340	629	44	theories	theory	NOUN
eurjchem-2340	629	45	with	with	ADP
eurjchem-2340	629	46	experiments	experiment	NOUN
eurjchem-2340	629	47	.	.	PUNCT
eurjchem-2340	630	1	j.	j.	PROPN
eurjchem-2340	630	2	am	am	PROPN
eurjchem-2340	630	3	.	.	PUNCT
eurjchem-2340	631	1	chem	chem	NOUN
eurjchem-2340	631	2	.	.	PUNCT
eurjchem-2340	632	1	soc	soc	PROPN
eurjchem-2340	632	2	.	.	PUNCT
eurjchem-2340	633	1	2003	2003	NUM
eurjchem-2340	633	2	,	,	PUNCT
eurjchem-2340	633	3	125	125	NUM
eurjchem-2340	633	4	,	,	PUNCT
eurjchem-2340	633	5	3273–3283	3273–3283	NUM
eurjchem-2340	633	6	.	.	PUNCT
eurjchem-2340	634	1	[	[	X
eurjchem-2340	634	2	27	27	NUM
eurjchem-2340	634	3	]	]	PUNCT
eurjchem-2340	634	4	.	.	PUNCT
eurjchem-2340	635	1	esteves	esteves	PROPN
eurjchem-2340	635	2	,	,	PUNCT
eurjchem-2340	635	3	p.	p.	NOUN
eurjchem-2340	635	4	m.	m.	NOUN
eurjchem-2340	635	5	;	;	PUNCT
eurjchem-2340	635	6	de	de	PROPN
eurjchem-2340	635	7	m	m	PROPN
eurjchem-2340	635	8	carneiro	carneiro	PROPN
eurjchem-2340	635	9	,	,	PUNCT
eurjchem-2340	635	10	j.	j.	PROPN
eurjchem-2340	635	11	w.	w.	PROPN
eurjchem-2340	635	12	;	;	PUNCT
eurjchem-2340	635	13	cardoso	cardoso	PROPN
eurjchem-2340	635	14	,	,	PUNCT
eurjchem-2340	635	15	s.	s.	PROPN
eurjchem-2340	635	16	p.	p.	PROPN
eurjchem-2340	635	17	;	;	PUNCT
eurjchem-2340	635	18	barbosa	barbosa	PROPN
eurjchem-2340	635	19	,	,	PUNCT
eurjchem-2340	635	20	a.	a.	PROPN
eurjchem-2340	635	21	g.	g.	PROPN
eurjchem-2340	635	22	h.	h.	PROPN
eurjchem-2340	635	23	;	;	PUNCT
eurjchem-2340	635	24	laali	laali	PROPN
eurjchem-2340	635	25	,	,	PUNCT
eurjchem-2340	635	26	k.	k.	PROPN
eurjchem-2340	635	27	k.	k.	PROPN
eurjchem-2340	635	28	;	;	PUNCT
eurjchem-2340	635	29	rasul	rasul	PROPN
eurjchem-2340	635	30	,	,	PUNCT
eurjchem-2340	635	31	g.	g.	PROPN
eurjchem-2340	635	32	;	;	PUNCT
eurjchem-2340	635	33	prakash	prakash	PROPN
eurjchem-2340	635	34	,	,	PUNCT
eurjchem-2340	635	35	g.	g.	PROPN
eurjchem-2340	635	36	k.	k.	PROPN
eurjchem-2340	635	37	s.	s.	PROPN
eurjchem-2340	635	38	;	;	PUNCT
eurjchem-2340	635	39	olah	olah	PROPN
eurjchem-2340	635	40	,	,	PUNCT
eurjchem-2340	635	41	g.	g.	PROPN
eurjchem-2340	635	42	a.	a.	PROPN
eurjchem-2340	635	43	unified	unify	VERB
eurjchem-2340	635	44	mechanistic	mechanistic	ADJ
eurjchem-2340	635	45	concept	concept	NOUN
eurjchem-2340	635	46	of	of	ADP
eurjchem-2340	635	47	electrophilic	electrophilic	ADJ
eurjchem-2340	635	48	aromatic	aromatic	ADJ
eurjchem-2340	635	49	nitration	nitration	NOUN
eurjchem-2340	635	50	:	:	PUNCT
eurjchem-2340	635	51	convergence	convergence	NOUN
eurjchem-2340	635	52	of	of	ADP
eurjchem-2340	635	53	computational	computational	ADJ
eurjchem-2340	635	54	results	result	NOUN
eurjchem-2340	635	55	and	and	CCONJ
eurjchem-2340	635	56	experimental	experimental	ADJ
eurjchem-2340	635	57	data	datum	NOUN
eurjchem-2340	635	58	.	.	PUNCT
eurjchem-2340	636	1	j.	j.	PROPN
eurjchem-2340	636	2	am	am	PROPN
eurjchem-2340	636	3	.	.	PUNCT
eurjchem-2340	637	1	chem	chem	NOUN
eurjchem-2340	637	2	.	.	PUNCT
eurjchem-2340	638	1	soc	soc	PROPN
eurjchem-2340	638	2	.	.	PUNCT
eurjchem-2340	639	1	2003	2003	NUM
eurjchem-2340	639	2	,	,	PUNCT
eurjchem-2340	639	3	125	125	NUM
eurjchem-2340	639	4	,	,	PUNCT
eurjchem-2340	639	5	4836–4849	4836–4849	NUM
eurjchem-2340	639	6	.	.	PUNCT
eurjchem-2340	640	1	[	[	X
eurjchem-2340	640	2	28	28	NUM
eurjchem-2340	640	3	]	]	PUNCT
eurjchem-2340	640	4	.	.	PUNCT
eurjchem-2340	641	1	nieves	nieve	NOUN
eurjchem-2340	641	2	-	-	NOUN
eurjchem-2340	641	3	quinones	quinone	NOUN
eurjchem-2340	641	4	,	,	PUNCT
eurjchem-2340	641	5	y.	y.	PROPN
eurjchem-2340	641	6	;	;	PUNCT
eurjchem-2340	641	7	singleton	singleton	PROPN
eurjchem-2340	641	8	,	,	PUNCT
eurjchem-2340	641	9	d.	d.	PROPN
eurjchem-2340	641	10	a.	a.	NOUN
eurjchem-2340	641	11	dynamics	dynamic	NOUN
eurjchem-2340	641	12	and	and	CCONJ
eurjchem-2340	641	13	the	the	DET
eurjchem-2340	641	14	regiochemistry	regiochemistry	NOUN
eurjchem-2340	641	15	of	of	ADP
eurjchem-2340	641	16	nitration	nitration	NOUN
eurjchem-2340	641	17	of	of	ADP
eurjchem-2340	641	18	toluene	toluene	NOUN
eurjchem-2340	641	19	.	.	PUNCT
eurjchem-2340	642	1	j.	j.	PROPN
eurjchem-2340	642	2	am	am	PROPN
eurjchem-2340	642	3	.	.	PUNCT
eurjchem-2340	643	1	chem	chem	NOUN
eurjchem-2340	643	2	.	.	PUNCT
eurjchem-2340	644	1	soc	soc	PROPN
eurjchem-2340	644	2	.	.	PUNCT
eurjchem-2340	645	1	2016	2016	NUM
eurjchem-2340	645	2	,	,	PUNCT
eurjchem-2340	645	3	138	138	NUM
eurjchem-2340	645	4	,	,	PUNCT
eurjchem-2340	645	5	15167–15176	15167–15176	NOUN
eurjchem-2340	645	6	.	.	PUNCT
eurjchem-2340	646	1	[	[	X
eurjchem-2340	646	2	29	29	NUM
eurjchem-2340	646	3	]	]	PUNCT
eurjchem-2340	646	4	.	.	PUNCT
eurjchem-2340	647	1	peluso	peluso	PROPN
eurjchem-2340	647	2	,	,	PUNCT
eurjchem-2340	647	3	a.	a.	NOUN
eurjchem-2340	647	4	;	;	PUNCT
eurjchem-2340	647	5	del	del	PROPN
eurjchem-2340	647	6	re	re	PROPN
eurjchem-2340	647	7	,	,	PUNCT
eurjchem-2340	647	8	g.	g.	PROPN
eurjchem-2340	647	9	on	on	ADP
eurjchem-2340	647	10	the	the	DET
eurjchem-2340	647	11	occurrence	occurrence	NOUN
eurjchem-2340	647	12	of	of	ADP
eurjchem-2340	647	13	an	an	DET
eurjchem-2340	647	14	electron	electron	NOUN
eurjchem-2340	647	15	-	-	PUNCT
eurjchem-2340	647	16	transfer	transfer	NOUN
eurjchem-2340	647	17	step	step	NOUN
eurjchem-2340	647	18	in	in	ADP
eurjchem-2340	647	19	aromatic	aromatic	ADJ
eurjchem-2340	647	20	nitration	nitration	NOUN
eurjchem-2340	647	21	.	.	PUNCT
eurjchem-2340	648	1	j.	j.	PROPN
eurjchem-2340	648	2	phys	phys	PROPN
eurjchem-2340	648	3	.	.	PUNCT
eurjchem-2340	649	1	chem	chem	PROPN
eurjchem-2340	649	2	.	.	PUNCT
eurjchem-2340	650	1	1996	1996	NUM
eurjchem-2340	650	2	,	,	PUNCT
eurjchem-2340	650	3	100	100	NUM
eurjchem-2340	650	4	,	,	PUNCT
eurjchem-2340	650	5	5303–5309	5303–5309	NUM
eurjchem-2340	650	6	.	.	PUNCT
eurjchem-2340	651	1	[	[	X
eurjchem-2340	651	2	30	30	NUM
eurjchem-2340	651	3	]	]	PUNCT
eurjchem-2340	651	4	.	.	PUNCT
eurjchem-2340	652	1	chen	chen	PROPN
eurjchem-2340	652	2	,	,	PUNCT
eurjchem-2340	652	3	l.	l.	PROPN
eurjchem-2340	652	4	;	;	PUNCT
eurjchem-2340	652	5	xiao	xiao	PROPN
eurjchem-2340	652	6	,	,	PUNCT
eurjchem-2340	652	7	h.	h.	PROPN
eurjchem-2340	652	8	;	;	PUNCT
eurjchem-2340	652	9	xiao	xiao	PROPN
eurjchem-2340	652	10	,	,	PUNCT
eurjchem-2340	652	11	j.	j.	PROPN
eurjchem-2340	652	12	;	;	PUNCT
eurjchem-2340	652	13	gong	gong	PROPN
eurjchem-2340	652	14	,	,	PUNCT
eurjchem-2340	652	15	x.	x.	PROPN
eurjchem-2340	652	16	dft	dft	PROPN
eurjchem-2340	652	17	study	study	PROPN
eurjchem-2340	652	18	on	on	ADP
eurjchem-2340	652	19	nitration	nitration	NOUN
eurjchem-2340	652	20	mechanism	mechanism	NOUN
eurjchem-2340	652	21	of	of	ADP
eurjchem-2340	652	22	benzene	benzene	NOUN
eurjchem-2340	652	23	with	with	ADP
eurjchem-2340	652	24	nitronium	nitronium	NOUN
eurjchem-2340	652	25	ion	ion	NOUN
eurjchem-2340	652	26	.	.	PUNCT
eurjchem-2340	653	1	j.	j.	PROPN
eurjchem-2340	653	2	phys	phys	PROPN
eurjchem-2340	653	3	.	.	PUNCT
eurjchem-2340	654	1	chem	chem	PROPN
eurjchem-2340	654	2	.	.	PUNCT
eurjchem-2340	655	1	a	a	DET
eurjchem-2340	655	2	2003	2003	NUM
eurjchem-2340	655	3	,	,	PUNCT
eurjchem-2340	655	4	107	107	NUM
eurjchem-2340	655	5	,	,	PUNCT
eurjchem-2340	655	6	11440	11440	NUM
eurjchem-2340	655	7	–	–	PUNCT
eurjchem-2340	655	8	11444	11444	NUM
eurjchem-2340	655	9	.	.	PUNCT
eurjchem-2340	656	1	[	[	X
eurjchem-2340	656	2	31	31	NUM
eurjchem-2340	656	3	]	]	PUNCT
eurjchem-2340	656	4	.	.	PUNCT
eurjchem-2340	656	5	parker	parker	PROPN
eurjchem-2340	656	6	,	,	PUNCT
eurjchem-2340	656	7	v.	v.	PROPN
eurjchem-2340	656	8	d.	d.	PROPN
eurjchem-2340	656	9	;	;	PUNCT
eurjchem-2340	656	10	kar	kar	PROPN
eurjchem-2340	656	11	,	,	PUNCT
eurjchem-2340	656	12	t.	t.	PROPN
eurjchem-2340	656	13	;	;	PUNCT
eurjchem-2340	656	14	bethell	bethell	PROPN
eurjchem-2340	656	15	,	,	PUNCT
eurjchem-2340	656	16	d.	d.	PROPN
eurjchem-2340	656	17	the	the	DET
eurjchem-2340	656	18	polar	polar	ADJ
eurjchem-2340	656	19	mechanism	mechanism	NOUN
eurjchem-2340	656	20	for	for	ADP
eurjchem-2340	656	21	the	the	DET
eurjchem-2340	656	22	nitration	nitration	NOUN
eurjchem-2340	656	23	of	of	ADP
eurjchem-2340	656	24	benzene	benzene	NOUN
eurjchem-2340	656	25	with	with	ADP
eurjchem-2340	656	26	nitronium	nitronium	NOUN
eurjchem-2340	656	27	ion	ion	NOUN
eurjchem-2340	656	28	:	:	PUNCT
eurjchem-2340	656	29	ab	ab	PROPN
eurjchem-2340	656	30	initio	initio	NOUN
eurjchem-2340	656	31	structures	structure	NOUN
eurjchem-2340	656	32	of	of	ADP
eurjchem-2340	656	33	intermediates	intermediate	NOUN
eurjchem-2340	656	34	and	and	CCONJ
eurjchem-2340	656	35	transition	transition	NOUN
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eurjchem-2340	657	1	j.	j.	PROPN
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eurjchem-2340	657	3	.	.	PUNCT
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eurjchem-2340	658	2	,	,	PUNCT
eurjchem-2340	658	3	78	78	NUM
eurjchem-2340	658	4	,	,	PUNCT
eurjchem-2340	658	5	9522–9525	9522–9525	NUM
eurjchem-2340	658	6	.	.	PUNCT
eurjchem-2340	659	1	[	[	X
eurjchem-2340	659	2	32	32	NUM
eurjchem-2340	659	3	]	]	PUNCT
eurjchem-2340	659	4	.	.	PUNCT
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eurjchem-2340	659	6	,	,	PUNCT
eurjchem-2340	659	7	g.	g.	PROPN
eurjchem-2340	659	8	;	;	PUNCT
eurjchem-2340	659	9	galabov	galabov	PROPN
eurjchem-2340	659	10	,	,	PUNCT
eurjchem-2340	659	11	b.	b.	PROPN
eurjchem-2340	659	12	;	;	PUNCT
eurjchem-2340	659	13	hadjieva	hadjieva	PROPN
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eurjchem-2340	659	15	b.	b.	PROPN
eurjchem-2340	659	16	;	;	PUNCT
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eurjchem-2340	659	19	h.	h.	PROPN
eurjchem-2340	659	20	f.	f.	PROPN
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eurjchem-2340	659	23	;	;	PUNCT
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eurjchem-2340	659	32	key	key	ADJ
eurjchem-2340	659	33	intermediate	intermediate	ADJ
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eurjchem-2340	659	36	nitration	nitration	NOUN
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eurjchem-2340	659	40	.	.	PUNCT
eurjchem-2340	659	41	angew	angew	PROPN
eurjchem-2340	659	42	.	.	PUNCT
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eurjchem-2340	660	2	.	.	PUNCT
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eurjchem-2340	661	2	.	.	PUNCT
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eurjchem-2340	662	8	14123	14123	NUM
eurjchem-2340	662	9	–	–	PUNCT
eurjchem-2340	662	10	14127	14127	NUM
eurjchem-2340	662	11	.	.	PUNCT
eurjchem-2340	663	1	[	[	X
eurjchem-2340	663	2	33	33	NUM
eurjchem-2340	663	3	]	]	PUNCT
eurjchem-2340	663	4	.	.	PUNCT
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eurjchem-2340	664	4	;	;	PUNCT
eurjchem-2340	664	5	stenlid	stenlid	NOUN
eurjchem-2340	664	6	,	,	PUNCT
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eurjchem-2340	664	8	h.	h.	PROPN
eurjchem-2340	664	9	;	;	PUNCT
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eurjchem-2340	664	18	aromatic	aromatic	ADJ
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eurjchem-2340	664	20	in	in	ADP
eurjchem-2340	664	21	solution	solution	NOUN
eurjchem-2340	664	22	:	:	PUNCT
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eurjchem-2340	664	24	validity	validity	NOUN
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eurjchem-2340	664	26	the	the	DET
eurjchem-2340	664	27	transition	transition	NOUN
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eurjchem-2340	664	29	approach	approach	NOUN
eurjchem-2340	664	30	.	.	PUNCT
eurjchem-2340	665	1	j.	j.	PROPN
eurjchem-2340	665	2	mol	mol	PROPN
eurjchem-2340	665	3	.	.	PROPN
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eurjchem-2340	665	5	.	.	PROPN
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eurjchem-2340	666	2	,	,	PUNCT
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eurjchem-2340	666	4	,	,	PUNCT
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eurjchem-2340	667	1	[	[	X
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eurjchem-2340	667	3	]	]	PUNCT
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eurjchem-2340	667	9	;	;	PUNCT
eurjchem-2340	667	10	trucks	truck	NOUN
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eurjchem-2340	667	12	g.	g.	PROPN
eurjchem-2340	667	13	w.	w.	PROPN
eurjchem-2340	667	14	;	;	PUNCT
eurjchem-2340	667	15	schlegel	schlegel	PROPN
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eurjchem-2340	667	17	h.	h.	PROPN
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eurjchem-2340	667	19	;	;	PUNCT
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eurjchem-2340	667	37	j.	j.	PROPN
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eurjchem-2340	667	40	vreven	vreven	VERB
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eurjchem-2340	667	43	;	;	PUNCT
eurjchem-2340	667	44	kudin	kudin	PROPN
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eurjchem-2340	667	61	s.	s.	PROPN
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eurjchem-2340	667	66	j.	j.	PROPN
eurjchem-2340	667	67	;	;	PUNCT
eurjchem-2340	667	68	barone	barone	PROPN
eurjchem-2340	667	69	,	,	PUNCT
eurjchem-2340	667	70	v.	v.	PROPN
eurjchem-2340	667	71	;	;	PUNCT
eurjchem-2340	667	72	mennucci	mennucci	PROPN
eurjchem-2340	667	73	,	,	PUNCT
eurjchem-2340	667	74	b.	b.	PROPN
eurjchem-2340	667	75	;	;	PUNCT
eurjchem-2340	667	76	cossi	cossi	PROPN
eurjchem-2340	667	77	,	,	PUNCT
eurjchem-2340	667	78	m.	m.	NOUN
eurjchem-2340	667	79	;	;	PUNCT
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eurjchem-2340	667	82	g.	g.	PROPN
eurjchem-2340	667	83	;	;	PUNCT
eurjchem-2340	667	84	rega	rega	PROPN
eurjchem-2340	667	85	,	,	PUNCT
eurjchem-2340	667	86	n.	n.	NOUN
eurjchem-2340	667	87	;	;	PUNCT
eurjchem-2340	667	88	petersson	petersson	PROPN
eurjchem-2340	667	89	,	,	PUNCT
eurjchem-2340	667	90	g.	g.	PROPN
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eurjchem-2340	667	95	h.	h.	PROPN
eurjchem-2340	667	96	;	;	PUNCT
eurjchem-2340	667	97	hada	hada	PROPN
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eurjchem-2340	667	100	;	;	PUNCT
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eurjchem-2340	667	107	k.	k.	PROPN
eurjchem-2340	667	108	;	;	PUNCT
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eurjchem-2340	667	131	o.	o.	PROPN
eurjchem-2340	667	132	;	;	PUNCT
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eurjchem-2340	667	135	h.	h.	PROPN
eurjchem-2340	667	136	;	;	PUNCT
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eurjchem-2340	667	140	;	;	PUNCT
eurjchem-2340	667	141	li	li	PROPN
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eurjchem-2340	667	143	x.	x.	PROPN
eurjchem-2340	667	144	;	;	PUNCT
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eurjchem-2340	667	149	;	;	PUNCT
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eurjchem-2340	667	152	h.	h.	PROPN
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eurjchem-2340	667	174	r.	r.	PROPN
eurjchem-2340	667	175	e.	e.	PROPN
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eurjchem-2340	667	179	o.	o.	PROPN
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eurjchem-2340	667	196	j.	j.	PROPN
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eurjchem-2340	667	198	;	;	PUNCT
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eurjchem-2340	667	201	p.	p.	PROPN
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eurjchem-2340	667	203	;	;	PUNCT
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eurjchem-2340	667	210	g.	g.	PROPN
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eurjchem-2340	667	226	;	;	PUNCT
eurjchem-2340	667	227	dapprich	dapprich	PROPN
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eurjchem-2340	667	229	s.	s.	PROPN
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eurjchem-2340	667	233	a.	a.	PROPN
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eurjchem-2340	667	252	a.	a.	PROPN
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eurjchem-2340	667	254	;	;	PUNCT
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eurjchem-2340	667	263	;	;	PUNCT
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eurjchem-2340	667	273	baboul	baboul	ADJ
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eurjchem-2340	667	275	a.	a.	NOUN
eurjchem-2340	667	276	g.	g.	PROPN
eurjchem-2340	667	277	;	;	PUNCT
eurjchem-2340	667	278	clifford	clifford	PROPN
eurjchem-2340	667	279	,	,	PUNCT
eurjchem-2340	667	280	s.	s.	PROPN
eurjchem-2340	667	281	;	;	PUNCT
eurjchem-2340	667	282	cioslowski	cioslowski	PROPN
eurjchem-2340	667	283	,	,	PUNCT
eurjchem-2340	667	284	j.	j.	PROPN
eurjchem-2340	667	285	;	;	PUNCT
eurjchem-2340	667	286	stefanov	stefanov	PROPN
eurjchem-2340	667	287	,	,	PUNCT
eurjchem-2340	667	288	b.	b.	PROPN
eurjchem-2340	667	289	b.	b.	PROPN
eurjchem-2340	667	290	;	;	PUNCT
eurjchem-2340	668	1	liu	liu	PROPN
eurjchem-2340	668	2	,	,	PUNCT
eurjchem-2340	668	3	g.	g.	PROPN
eurjchem-2340	668	4	;	;	PUNCT
eurjchem-2340	668	5	liashenko	liashenko	PROPN
eurjchem-2340	668	6	,	,	PUNCT
eurjchem-2340	668	7	a.	a.	NOUN
eurjchem-2340	668	8	;	;	PUNCT
eurjchem-2340	668	9	piskorz	piskorz	PROPN
eurjchem-2340	668	10	,	,	PUNCT
eurjchem-2340	668	11	p.	p.	NOUN
eurjchem-2340	668	12	;	;	PUNCT
eurjchem-2340	668	13	komaromi	komaromi	NOUN
eurjchem-2340	668	14	,	,	PUNCT
eurjchem-2340	668	15	i.	i.	NOUN
eurjchem-2340	668	16	;	;	PUNCT
eurjchem-2340	668	17	martin	martin	PROPN
eurjchem-2340	668	18	,	,	PUNCT
eurjchem-2340	668	19	r.	r.	PROPN
eurjchem-2340	668	20	l.	l.	PROPN
eurjchem-2340	668	21	;	;	PUNCT
eurjchem-2340	668	22	fox	fox	PROPN
eurjchem-2340	668	23	,	,	PUNCT
eurjchem-2340	668	24	d.	d.	PROPN
eurjchem-2340	668	25	j.	j.	PROPN
eurjchem-2340	668	26	;	;	PUNCT
eurjchem-2340	668	27	keith	keith	PROPN
eurjchem-2340	668	28	,	,	PUNCT
eurjchem-2340	668	29	t.	t.	PROPN
eurjchem-2340	668	30	;	;	PUNCT
eurjchem-2340	668	31	al	al	PROPN
eurjchem-2340	668	32	-	-	PUNCT
eurjchem-2340	668	33	laham	laham	PROPN
eurjchem-2340	668	34	,	,	PUNCT
eurjchem-2340	668	35	m.	m.	NOUN
eurjchem-2340	668	36	a.	a.	PROPN
eurjchem-2340	668	37	;	;	PUNCT
eurjchem-2340	668	38	peng	peng	PROPN
eurjchem-2340	668	39	,	,	PUNCT
eurjchem-2340	668	40	c.	c.	PROPN
eurjchem-2340	668	41	y.	y.	PROPN
eurjchem-2340	668	42	;	;	PUNCT
eurjchem-2340	668	43	nanayakkara	nanayakkara	PROPN
eurjchem-2340	668	44	,	,	PUNCT
eurjchem-2340	668	45	a.	a.	NOUN
eurjchem-2340	668	46	;	;	PUNCT
eurjchem-2340	668	47	challacombe	challacombe	ADJ
eurjchem-2340	668	48	,	,	PUNCT
eurjchem-2340	668	49	m.	m.	NOUN
eurjchem-2340	668	50	;	;	PUNCT
eurjchem-2340	668	51	gill	gill	PROPN
eurjchem-2340	668	52	,	,	PUNCT
eurjchem-2340	668	53	p.	p.	PROPN
eurjchem-2340	668	54	m.	m.	PROPN
eurjchem-2340	668	55	w.	w.	PROPN
eurjchem-2340	668	56	;	;	PUNCT
eurjchem-2340	668	57	johnson	johnson	PROPN
eurjchem-2340	668	58	,	,	PUNCT
eurjchem-2340	668	59	b.	b.	PROPN
eurjchem-2340	668	60	;	;	PUNCT
eurjchem-2340	668	61	chen	chen	PROPN
eurjchem-2340	668	62	,	,	PUNCT
eurjchem-2340	668	63	w.	w.	PROPN
eurjchem-2340	668	64	;	;	PUNCT
eurjchem-2340	668	65	wong	wong	PROPN
eurjchem-2340	668	66	,	,	PUNCT
eurjchem-2340	668	67	m.	m.	PROPN
eurjchem-2340	668	68	w.	w.	PROPN
eurjchem-2340	668	69	;	;	PUNCT
eurjchem-2340	668	70	gonzalez	gonzalez	PROPN
eurjchem-2340	668	71	,	,	PUNCT
eurjchem-2340	668	72	c.	c.	PROPN
eurjchem-2340	668	73	;	;	PUNCT
eurjchem-2340	668	74	pople	pople	PROPN
eurjchem-2340	668	75	,	,	PUNCT
eurjchem-2340	668	76	j.	j.	PROPN
eurjchem-2340	668	77	a.	a.	PROPN
eurjchem-2340	668	78	gaussian	gaussian	PROPN
eurjchem-2340	668	79	16	16	NUM
eurjchem-2340	668	80	,	,	PUNCT
eurjchem-2340	668	81	revision	revision	NOUN
eurjchem-2340	668	82	b0.1	b0.1	PROPN
eurjchem-2340	668	83	.	.	PROPN
eurjchem-2340	668	84	,	,	PUNCT
eurjchem-2340	668	85	gaussian	gaussian	PROPN
eurjchem-2340	668	86	,	,	PUNCT
eurjchem-2340	668	87	inc	inc	PROPN
eurjchem-2340	668	88	.	.	PROPN
eurjchem-2340	668	89	,	,	PUNCT
eurjchem-2340	668	90	wallingford	wallingford	PROPN
eurjchem-2340	668	91	ct	ct	PROPN
eurjchem-2340	668	92	,	,	PUNCT
eurjchem-2340	668	93	2004	2004	NUM
eurjchem-2340	668	94	.	.	PUNCT
eurjchem-2340	669	1	[	[	X
eurjchem-2340	669	2	35	35	NUM
eurjchem-2340	669	3	]	]	SYM
eurjchem-2340	669	4	.	.	PUNCT
eurjchem-2340	670	1	henderson	henderson	PROPN
eurjchem-2340	670	2	,	,	PUNCT
eurjchem-2340	670	3	t.	t.	PROPN
eurjchem-2340	670	4	m.	m.	NOUN
eurjchem-2340	670	5	;	;	PUNCT
eurjchem-2340	670	6	izmaylov	izmaylov	ADV
eurjchem-2340	670	7	,	,	PUNCT
eurjchem-2340	670	8	a.	a.	PROPN
eurjchem-2340	670	9	f.	f.	PROPN
eurjchem-2340	670	10	;	;	PUNCT
eurjchem-2340	670	11	scalmani	scalmani	PROPN
eurjchem-2340	670	12	,	,	PUNCT
eurjchem-2340	670	13	g.	g.	PROPN
eurjchem-2340	670	14	;	;	PUNCT
eurjchem-2340	670	15	scuseria	scuseria	PROPN
eurjchem-2340	670	16	,	,	PUNCT
eurjchem-2340	670	17	g.	g.	PROPN
eurjchem-2340	670	18	e.	e.	PROPN
eurjchem-2340	670	19	can	can	AUX
eurjchem-2340	670	20	short	short	ADJ
eurjchem-2340	670	21	-	-	PUNCT
eurjchem-2340	670	22	range	range	NOUN
eurjchem-2340	670	23	hybrids	hybrid	NOUN
eurjchem-2340	670	24	describe	describe	VERB
eurjchem-2340	670	25	long	long	ADJ
eurjchem-2340	670	26	-	-	PUNCT
eurjchem-2340	670	27	range	range	NOUN
eurjchem-2340	670	28	-	-	PUNCT
eurjchem-2340	670	29	dependent	dependent	ADJ
eurjchem-2340	670	30	properties	property	NOUN
eurjchem-2340	670	31	?	?	PUNCT
eurjchem-2340	671	1	j.	j.	PROPN
eurjchem-2340	671	2	chem	chem	PROPN
eurjchem-2340	671	3	.	.	PUNCT
eurjchem-2340	672	1	phys	phy	NOUN
eurjchem-2340	672	2	.	.	PUNCT
eurjchem-2340	673	1	2009	2009	NUM
eurjchem-2340	673	2	,	,	PUNCT
eurjchem-2340	673	3	131	131	NUM
eurjchem-2340	673	4	,	,	PUNCT
eurjchem-2340	673	5	044108	044108	NUM
eurjchem-2340	673	6	.	.	PUNCT
eurjchem-2340	674	1	[	[	X
eurjchem-2340	674	2	36	36	NUM
eurjchem-2340	674	3	]	]	PUNCT
eurjchem-2340	674	4	.	.	PUNCT
eurjchem-2340	675	1	galano	galano	PROPN
eurjchem-2340	675	2	,	,	PUNCT
eurjchem-2340	675	3	a.	a.	NOUN
eurjchem-2340	675	4	;	;	PUNCT
eurjchem-2340	675	5	alvarez	alvarez	PROPN
eurjchem-2340	675	6	-	-	PUNCT
eurjchem-2340	675	7	idaboy	idaboy	PROPN
eurjchem-2340	675	8	,	,	PUNCT
eurjchem-2340	675	9	j.	j.	PROPN
eurjchem-2340	675	10	r.	r.	PROPN
eurjchem-2340	675	11	kinetics	kinetics	PROPN
eurjchem-2340	675	12	of	of	ADP
eurjchem-2340	675	13	radical	radical	ADJ
eurjchem-2340	675	14	-	-	PUNCT
eurjchem-2340	675	15	molecule	molecule	NOUN
eurjchem-2340	675	16	reactions	reaction	NOUN
eurjchem-2340	675	17	in	in	ADP
eurjchem-2340	675	18	aqueous	aqueous	ADJ
eurjchem-2340	675	19	solution	solution	NOUN
eurjchem-2340	675	20	:	:	PUNCT
eurjchem-2340	675	21	a	a	DET
eurjchem-2340	675	22	benchmark	benchmark	ADJ
eurjchem-2340	675	23	study	study	NOUN
eurjchem-2340	675	24	of	of	ADP
eurjchem-2340	675	25	the	the	DET
eurjchem-2340	675	26	performance	performance	NOUN
eurjchem-2340	675	27	of	of	ADP
eurjchem-2340	675	28	density	density	NOUN
eurjchem-2340	675	29	functional	functional	ADJ
eurjchem-2340	675	30	methods	method	NOUN
eurjchem-2340	675	31	.	.	PUNCT
eurjchem-2340	676	1	j.	j.	PROPN
eurjchem-2340	676	2	comput	comput	PROPN
eurjchem-2340	676	3	.	.	PUNCT
eurjchem-2340	677	1	chem	chem	PROPN
eurjchem-2340	677	2	.	.	PUNCT
eurjchem-2340	678	1	2014	2014	NUM
eurjchem-2340	678	2	,	,	PUNCT
eurjchem-2340	678	3	35	35	NUM
eurjchem-2340	678	4	,	,	PUNCT
eurjchem-2340	678	5	2019–2026	2019–2026	NUM
eurjchem-2340	678	6	.	.	PUNCT
eurjchem-2340	679	1	[	[	X
eurjchem-2340	679	2	37	37	NUM
eurjchem-2340	679	3	]	]	PUNCT
eurjchem-2340	679	4	.	.	PUNCT
eurjchem-2340	680	1	zhao	zhao	PROPN
eurjchem-2340	680	2	,	,	PUNCT
eurjchem-2340	680	3	y.	y.	PROPN
eurjchem-2340	680	4	;	;	PUNCT
eurjchem-2340	680	5	truhlar	truhlar	PROPN
eurjchem-2340	680	6	,	,	PUNCT
eurjchem-2340	680	7	d.	d.	PROPN
eurjchem-2340	680	8	g.	g.	PROPN
eurjchem-2340	680	9	the	the	DET
eurjchem-2340	680	10	m06	m06	NOUN
eurjchem-2340	680	11	suite	suite	NOUN
eurjchem-2340	680	12	of	of	ADP
eurjchem-2340	680	13	density	density	NOUN
eurjchem-2340	680	14	functionals	functional	NOUN
eurjchem-2340	680	15	for	for	ADP
eurjchem-2340	680	16	main	main	ADJ
eurjchem-2340	680	17	group	group	NOUN
eurjchem-2340	680	18	thermochemistry	thermochemistry	NOUN
eurjchem-2340	680	19	,	,	PUNCT
eurjchem-2340	680	20	thermochemical	thermochemical	ADJ
eurjchem-2340	680	21	kinetics	kinetic	NOUN
eurjchem-2340	680	22	,	,	PUNCT
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eurjchem-2340	680	24	interactions	interaction	NOUN
eurjchem-2340	680	25	,	,	PUNCT
eurjchem-2340	680	26	excited	excited	ADJ
eurjchem-2340	680	27	states	state	NOUN
eurjchem-2340	680	28	,	,	PUNCT
eurjchem-2340	680	29	and	and	CCONJ
eurjchem-2340	680	30	transition	transition	NOUN
eurjchem-2340	680	31	elements	element	NOUN
eurjchem-2340	680	32	:	:	PUNCT
eurjchem-2340	680	33	two	two	NUM
eurjchem-2340	680	34	new	new	ADJ
eurjchem-2340	680	35	functionals	functional	NOUN
eurjchem-2340	680	36	and	and	CCONJ
eurjchem-2340	680	37	systematic	systematic	ADJ
eurjchem-2340	680	38	testing	testing	NOUN
eurjchem-2340	680	39	of	of	ADP
eurjchem-2340	680	40	four	four	NUM
eurjchem-2340	680	41	m06	m06	NOUN
eurjchem-2340	680	42	-	-	PUNCT
eurjchem-2340	680	43	class	class	NOUN
eurjchem-2340	680	44	functionals	functional	NOUN
eurjchem-2340	680	45	and	and	CCONJ
eurjchem-2340	680	46	12	12	NUM
eurjchem-2340	680	47	other	other	ADJ
eurjchem-2340	680	48	functionals	functional	NOUN
eurjchem-2340	680	49	.	.	PUNCT
eurjchem-2340	681	1	theor	theor	PROPN
eurjchem-2340	681	2	.	.	PUNCT
eurjchem-2340	681	3	chem	chem	PROPN
eurjchem-2340	681	4	.	.	PUNCT
eurjchem-2340	682	1	acc	acc	PROPN
eurjchem-2340	682	2	.	.	PROPN
eurjchem-2340	682	3	2008	2008	NUM
eurjchem-2340	682	4	,	,	PUNCT
eurjchem-2340	682	5	120	120	NUM
eurjchem-2340	682	6	,	,	PUNCT
eurjchem-2340	682	7	215–241	215–241	NUM
eurjchem-2340	682	8	.	.	PUNCT
eurjchem-2340	683	1	[	[	X
eurjchem-2340	683	2	38	38	NUM
eurjchem-2340	683	3	]	]	PUNCT
eurjchem-2340	683	4	.	.	PUNCT
eurjchem-2340	683	5	shi	shi	PROPN
eurjchem-2340	683	6	,	,	PUNCT
eurjchem-2340	683	7	h.	h.	PROPN
eurjchem-2340	683	8	a	a	DET
eurjchem-2340	683	9	solvent	solvent	NOUN
eurjchem-2340	683	10	-	-	PUNCT
eurjchem-2340	683	11	catalyzed	catalyze	VERB
eurjchem-2340	683	12	four	four	NUM
eurjchem-2340	683	13	-	-	PUNCT
eurjchem-2340	683	14	molecular	molecular	ADJ
eurjchem-2340	683	15	two	two	NUM
eurjchem-2340	683	16	-	-	PUNCT
eurjchem-2340	683	17	path	path	NOUN
eurjchem-2340	683	18	solvolysis	solvolysis	NOUN
eurjchem-2340	683	19	mechanism	mechanism	NOUN
eurjchem-2340	683	20	of	of	ADP
eurjchem-2340	683	21	t	t	NOUN
eurjchem-2340	683	22	-	-	PUNCT
eurjchem-2340	683	23	butyl	butyl	NOUN
eurjchem-2340	683	24	chloride	chloride	NOUN
eurjchem-2340	683	25	or	or	CCONJ
eurjchem-2340	683	26	bromide	bromide	NOUN
eurjchem-2340	683	27	in	in	ADP
eurjchem-2340	683	28	water	water	NOUN
eurjchem-2340	683	29	or	or	CCONJ
eurjchem-2340	683	30	alcohol	alcohol	NOUN
eurjchem-2340	683	31	derived	derive	VERB
eurjchem-2340	683	32	by	by	ADP
eurjchem-2340	683	33	density	density	NOUN
eurjchem-2340	683	34	functional	functional	ADJ
eurjchem-2340	683	35	theory	theory	NOUN
eurjchem-2340	683	36	calculation	calculation	NOUN
eurjchem-2340	683	37	and	and	CCONJ
eurjchem-2340	683	38	confirmed	confirm	VERB
eurjchem-2340	683	39	by	by	ADP
eurjchem-2340	683	40	highresolution	highresolution	NOUN
eurjchem-2340	683	41	electrospray	electrospray	VERB
eurjchem-2340	683	42	ionization	ionization	NOUN
eurjchem-2340	683	43	-	-	PUNCT
eurjchem-2340	683	44	mass	mass	NOUN
eurjchem-2340	683	45	spectrometry	spectrometry	NOUN
eurjchem-2340	683	46	.	.	PUNCT
eurjchem-2340	684	1	react	react	VERB
eurjchem-2340	684	2	.	.	PUNCT
eurjchem-2340	685	1	kinet	kinet	NOUN
eurjchem-2340	685	2	.	.	PUNCT
eurjchem-2340	686	1	mech	mech	PROPN
eurjchem-2340	686	2	.	.	PUNCT
eurjchem-2340	687	1	catal	catal	PROPN
eurjchem-2340	687	2	.	.	PUNCT
eurjchem-2340	688	1	2020	2020	NUM
eurjchem-2340	688	2	,	,	PUNCT
eurjchem-2340	688	3	129	129	NUM
eurjchem-2340	688	4	,	,	PUNCT
eurjchem-2340	688	5	583–612	583–612	NUM
eurjchem-2340	688	6	.	.	PUNCT
eurjchem-2340	689	1	[	[	X
eurjchem-2340	689	2	39	39	NUM
eurjchem-2340	689	3	]	]	PUNCT
eurjchem-2340	689	4	.	.	PUNCT
eurjchem-2340	690	1	fukui	fukui	PROPN
eurjchem-2340	690	2	,	,	PUNCT
eurjchem-2340	690	3	k.	k.	PROPN
eurjchem-2340	690	4	;	;	PUNCT
eurjchem-2340	690	5	yonezawa	yonezawa	PROPN
eurjchem-2340	690	6	,	,	PUNCT
eurjchem-2340	690	7	t.	t.	PROPN
eurjchem-2340	690	8	;	;	PUNCT
eurjchem-2340	690	9	shingu	shingu	PROPN
eurjchem-2340	690	10	,	,	PUNCT
eurjchem-2340	690	11	h.	h.	PROPN
eurjchem-2340	690	12	a	a	DET
eurjchem-2340	690	13	molecular	molecular	ADJ
eurjchem-2340	690	14	orbital	orbital	ADJ
eurjchem-2340	690	15	theory	theory	NOUN
eurjchem-2340	690	16	of	of	ADP
eurjchem-2340	690	17	reactivity	reactivity	NOUN
eurjchem-2340	690	18	in	in	ADP
eurjchem-2340	690	19	aromatic	aromatic	ADJ
eurjchem-2340	690	20	hydrocarbons	hydrocarbon	NOUN
eurjchem-2340	690	21	.	.	PUNCT
eurjchem-2340	691	1	j.	j.	PROPN
eurjchem-2340	691	2	chem	chem	PROPN
eurjchem-2340	691	3	.	.	PUNCT
eurjchem-2340	692	1	phys	phy	NOUN
eurjchem-2340	692	2	.	.	PUNCT
eurjchem-2340	693	1	1952	1952	NUM
eurjchem-2340	693	2	,	,	PUNCT
eurjchem-2340	693	3	20	20	NUM
eurjchem-2340	693	4	,	,	PUNCT
eurjchem-2340	693	5	722–725	722–725	NUM
eurjchem-2340	693	6	.	.	PUNCT
eurjchem-2340	694	1	[	[	X
eurjchem-2340	694	2	40	40	NUM
eurjchem-2340	694	3	]	]	PUNCT
eurjchem-2340	694	4	.	.	PUNCT
eurjchem-2340	695	1	fukui	fukui	PROPN
eurjchem-2340	695	2	,	,	PUNCT
eurjchem-2340	695	3	k.	k.	PROPN
eurjchem-2340	695	4	;	;	PUNCT
eurjchem-2340	695	5	yonezawa	yonezawa	PROPN
eurjchem-2340	695	6	,	,	PUNCT
eurjchem-2340	695	7	t.	t.	PROPN
eurjchem-2340	695	8	;	;	PUNCT
eurjchem-2340	695	9	nagata	nagata	PROPN
eurjchem-2340	695	10	,	,	PUNCT
eurjchem-2340	695	11	c.	c.	PROPN
eurjchem-2340	695	12	;	;	PUNCT
eurjchem-2340	695	13	shingu	shingu	PROPN
eurjchem-2340	695	14	,	,	PUNCT
eurjchem-2340	695	15	h.	h.	PROPN
eurjchem-2340	695	16	molecular	molecular	ADJ
eurjchem-2340	695	17	orbital	orbital	ADJ
eurjchem-2340	695	18	theory	theory	NOUN
eurjchem-2340	695	19	of	of	ADP
eurjchem-2340	695	20	orientation	orientation	NOUN
eurjchem-2340	695	21	in	in	ADP
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eurjchem-2340	695	23	,	,	PUNCT
eurjchem-2340	695	24	heteroaromatic	heteroaromatic	ADJ
eurjchem-2340	695	25	,	,	PUNCT
eurjchem-2340	695	26	and	and	CCONJ
eurjchem-2340	695	27	other	other	ADJ
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eurjchem-2340	695	29	molecules	molecule	NOUN
eurjchem-2340	695	30	.	.	PUNCT
eurjchem-2340	696	1	j.	j.	PROPN
eurjchem-2340	696	2	chem	chem	PROPN
eurjchem-2340	696	3	.	.	PUNCT
eurjchem-2340	697	1	phys	phy	NOUN
eurjchem-2340	697	2	.	.	PUNCT
eurjchem-2340	698	1	1954	1954	NUM
eurjchem-2340	698	2	,	,	PUNCT
eurjchem-2340	698	3	22	22	NUM
eurjchem-2340	698	4	,	,	PUNCT
eurjchem-2340	698	5	1433–1442	1433–1442	NUM
eurjchem-2340	698	6	.	.	PUNCT
eurjchem-2340	699	1	[	[	X
eurjchem-2340	699	2	41	41	NUM
eurjchem-2340	699	3	]	]	PUNCT
eurjchem-2340	699	4	.	.	PUNCT
eurjchem-2340	700	1	fukui	fukui	PROPN
eurjchem-2340	700	2	,	,	PUNCT
eurjchem-2340	700	3	k.	k.	PROPN
eurjchem-2340	700	4	frontier	frontier	NOUN
eurjchem-2340	700	5	orbitals	orbital	NOUN
eurjchem-2340	700	6	and	and	CCONJ
eurjchem-2340	700	7	reaction	reaction	NOUN
eurjchem-2340	700	8	paths	path	NOUN
eurjchem-2340	700	9	:	:	PUNCT
eurjchem-2340	700	10	selected	select	VERB
eurjchem-2340	700	11	papers	paper	NOUN
eurjchem-2340	700	12	of	of	ADP
eurjchem-2340	700	13	kenichi	kenichi	PROPN
eurjchem-2340	700	14	fukui	fukui	PROPN
eurjchem-2340	700	15	:	:	PUNCT
eurjchem-2340	700	16	selected	select	VERB
eurjchem-2340	700	17	papers	paper	NOUN
eurjchem-2340	700	18	of	of	ADP
eurjchem-2340	700	19	kenichi	kenichi	PROPN
eurjchem-2340	700	20	fukui	fukui	PROPN
eurjchem-2340	700	21	;	;	PUNCT
eurjchem-2340	700	22	fukui	fukui	PROPN
eurjchem-2340	700	23	,	,	PUNCT
eurjchem-2340	700	24	k.	k.	PROPN
eurjchem-2340	700	25	,	,	PUNCT
eurjchem-2340	700	26	ed	ed	NOUN
eurjchem-2340	700	27	.	.	PUNCT
eurjchem-2340	700	28	;	;	PUNCT
eurjchem-2340	700	29	world	world	NOUN
eurjchem-2340	700	30	scientific	scientific	ADJ
eurjchem-2340	700	31	publishing	publishing	NOUN
eurjchem-2340	700	32	:	:	PUNCT
eurjchem-2340	700	33	singapore	singapore	PROPN
eurjchem-2340	700	34	,	,	PUNCT
eurjchem-2340	700	35	singapore	singapore	PROPN
eurjchem-2340	700	36	,	,	PUNCT
eurjchem-2340	700	37	1997	1997	NUM
eurjchem-2340	700	38	.	.	PUNCT
eurjchem-2340	701	1	[	[	X
eurjchem-2340	701	2	42	42	NUM
eurjchem-2340	701	3	]	]	PUNCT
eurjchem-2340	701	4	.	.	PUNCT
eurjchem-2340	702	1	coulson	coulson	PROPN
eurjchem-2340	702	2	,	,	PUNCT
eurjchem-2340	702	3	c.	c.	PROPN
eurjchem-2340	702	4	a.	a.	PROPN
eurjchem-2340	702	5	coulson	coulson	PROPN
eurjchem-2340	702	6	's	's	PART
eurjchem-2340	702	7	valence	valence	NOUN
eurjchem-2340	702	8	;	;	PUNCT
eurjchem-2340	702	9	3rd	3rd	ADJ
eurjchem-2340	702	10	ed	ed	NOUN
eurjchem-2340	702	11	.	.	PUNCT
eurjchem-2340	702	12	;	;	PUNCT
eurjchem-2340	702	13	oxford	oxford	PROPN
eurjchem-2340	702	14	university	university	PROPN
eurjchem-2340	702	15	press	press	NOUN
eurjchem-2340	702	16	:	:	PUNCT
eurjchem-2340	702	17	london	london	PROPN
eurjchem-2340	702	18	,	,	PUNCT
eurjchem-2340	702	19	england	england	PROPN
eurjchem-2340	702	20	,	,	PUNCT
eurjchem-2340	702	21	1979	1979	NUM
eurjchem-2340	702	22	.	.	PUNCT
eurjchem-2340	703	1	[	[	X
eurjchem-2340	703	2	43	43	NUM
eurjchem-2340	703	3	]	]	PUNCT
eurjchem-2340	703	4	.	.	PUNCT
eurjchem-2340	704	1	barone	barone	PROPN
eurjchem-2340	704	2	,	,	PUNCT
eurjchem-2340	704	3	v.	v.	PROPN
eurjchem-2340	704	4	;	;	PUNCT
eurjchem-2340	704	5	cossi	cossi	NOUN
eurjchem-2340	704	6	,	,	PUNCT
eurjchem-2340	704	7	m.	m.	NOUN
eurjchem-2340	704	8	;	;	PUNCT
eurjchem-2340	704	9	tomasi	tomasi	PROPN
eurjchem-2340	704	10	,	,	PUNCT
eurjchem-2340	704	11	j.	j.	PROPN
eurjchem-2340	704	12	geometry	geometry	PROPN
eurjchem-2340	704	13	optimization	optimization	NOUN
eurjchem-2340	704	14	of	of	ADP
eurjchem-2340	704	15	molecular	molecular	ADJ
eurjchem-2340	704	16	structures	structure	NOUN
eurjchem-2340	704	17	in	in	ADP
eurjchem-2340	704	18	solution	solution	NOUN
eurjchem-2340	704	19	by	by	ADP
eurjchem-2340	704	20	the	the	DET
eurjchem-2340	704	21	polarizable	polarizable	ADJ
eurjchem-2340	704	22	continuum	continuum	PROPN
eurjchem-2340	704	23	model	model	NOUN
eurjchem-2340	704	24	.	.	PUNCT
eurjchem-2340	705	1	j.	j.	PROPN
eurjchem-2340	705	2	comput	comput	PROPN
eurjchem-2340	705	3	.	.	PUNCT
eurjchem-2340	706	1	chem	chem	PROPN
eurjchem-2340	706	2	.	.	PUNCT
eurjchem-2340	707	1	1998	1998	NUM
eurjchem-2340	707	2	,	,	PUNCT
eurjchem-2340	707	3	19	19	NUM
eurjchem-2340	707	4	,	,	PUNCT
eurjchem-2340	707	5	404–417	404–417	NUM
eurjchem-2340	707	6	.	.	PUNCT
eurjchem-2340	708	1	[	[	X
eurjchem-2340	708	2	44	44	NUM
eurjchem-2340	708	3	]	]	PUNCT
eurjchem-2340	708	4	.	.	PUNCT
eurjchem-2340	709	1	barone	barone	PROPN
eurjchem-2340	709	2	,	,	PUNCT
eurjchem-2340	709	3	v.	v.	PROPN
eurjchem-2340	709	4	;	;	PUNCT
eurjchem-2340	709	5	cossi	cossi	PROPN
eurjchem-2340	709	6	,	,	PUNCT
eurjchem-2340	709	7	m.	m.	NOUN
eurjchem-2340	709	8	quantum	quantum	ADJ
eurjchem-2340	709	9	calculation	calculation	NOUN
eurjchem-2340	709	10	of	of	ADP
eurjchem-2340	709	11	molecular	molecular	ADJ
eurjchem-2340	709	12	energies	energy	NOUN
eurjchem-2340	709	13	and	and	CCONJ
eurjchem-2340	709	14	energy	energy	NOUN
eurjchem-2340	709	15	gradients	gradient	NOUN
eurjchem-2340	709	16	in	in	ADP
eurjchem-2340	709	17	solution	solution	NOUN
eurjchem-2340	709	18	by	by	ADP
eurjchem-2340	709	19	a	a	DET
eurjchem-2340	709	20	conductor	conductor	NOUN
eurjchem-2340	709	21	solvent	solvent	NOUN
eurjchem-2340	709	22	model	model	NOUN
eurjchem-2340	709	23	.	.	PUNCT
eurjchem-2340	710	1	j.	j.	PROPN
eurjchem-2340	710	2	phys	phys	PROPN
eurjchem-2340	710	3	.	.	PUNCT
eurjchem-2340	711	1	chem	chem	PROPN
eurjchem-2340	711	2	.	.	PUNCT
eurjchem-2340	712	1	a	a	DET
eurjchem-2340	712	2	1998	1998	NUM
eurjchem-2340	712	3	,	,	PUNCT
eurjchem-2340	712	4	102	102	NUM
eurjchem-2340	712	5	,	,	PUNCT
eurjchem-2340	712	6	1995–2001	1995–2001	NUM
eurjchem-2340	712	7	.	.	PUNCT
eurjchem-2340	713	1	[	[	X
eurjchem-2340	713	2	45	45	NUM
eurjchem-2340	713	3	]	]	PUNCT
eurjchem-2340	713	4	.	.	PUNCT
eurjchem-2340	714	1	cancès	cancès	PROPN
eurjchem-2340	714	2	,	,	PUNCT
eurjchem-2340	714	3	e.	e.	PROPN
eurjchem-2340	714	4	;	;	PUNCT
eurjchem-2340	714	5	mennucci	mennucci	PROPN
eurjchem-2340	714	6	,	,	PUNCT
eurjchem-2340	714	7	b.	b.	PROPN
eurjchem-2340	714	8	;	;	PUNCT
eurjchem-2340	714	9	tomasi	tomasi	PROPN
eurjchem-2340	714	10	,	,	PUNCT
eurjchem-2340	714	11	j.	j.	PROPN
eurjchem-2340	714	12	analytical	analytical	ADJ
eurjchem-2340	714	13	derivatives	derivative	NOUN
eurjchem-2340	714	14	for	for	ADP
eurjchem-2340	714	15	geometry	geometry	NOUN
eurjchem-2340	714	16	optimization	optimization	NOUN
eurjchem-2340	714	17	in	in	ADP
eurjchem-2340	714	18	solvation	solvation	NOUN
eurjchem-2340	714	19	continuum	continuum	ADJ
eurjchem-2340	714	20	models	model	NOUN
eurjchem-2340	714	21	.	.	PUNCT
eurjchem-2340	715	1	ii	ii	PROPN
eurjchem-2340	715	2	.	.	PUNCT
eurjchem-2340	715	3	numerical	numerical	PROPN
eurjchem-2340	715	4	applications	application	NOUN
eurjchem-2340	715	5	.	.	PUNCT
eurjchem-2340	716	1	j.	j.	PROPN
eurjchem-2340	716	2	chem	chem	PROPN
eurjchem-2340	716	3	.	.	PUNCT
eurjchem-2340	717	1	phys	phy	NOUN
eurjchem-2340	717	2	.	.	PUNCT
eurjchem-2340	718	1	1998	1998	NUM
eurjchem-2340	718	2	,	,	PUNCT
eurjchem-2340	718	3	109	109	NUM
eurjchem-2340	718	4	,	,	PUNCT
eurjchem-2340	718	5	260–266	260–266	NUM
eurjchem-2340	718	6	.	.	PUNCT
eurjchem-2340	719	1	[	[	X
eurjchem-2340	719	2	46	46	NUM
eurjchem-2340	719	3	]	]	PUNCT
eurjchem-2340	719	4	.	.	PUNCT
eurjchem-2340	719	5	tomasi	tomasi	PROPN
eurjchem-2340	719	6	,	,	PUNCT
eurjchem-2340	719	7	j.	j.	PROPN
eurjchem-2340	719	8	;	;	PUNCT
eurjchem-2340	719	9	mennucci	mennucci	PROPN
eurjchem-2340	719	10	,	,	PUNCT
eurjchem-2340	719	11	b.	b.	PROPN
eurjchem-2340	719	12	;	;	PUNCT
eurjchem-2340	719	13	cammi	cammi	PROPN
eurjchem-2340	719	14	,	,	PUNCT
eurjchem-2340	719	15	r.	r.	PROPN
eurjchem-2340	719	16	quantum	quantum	PROPN
eurjchem-2340	719	17	mechanical	mechanical	ADJ
eurjchem-2340	719	18	continuum	continuum	ADJ
eurjchem-2340	719	19	solvation	solvation	NOUN
eurjchem-2340	719	20	models	model	NOUN
eurjchem-2340	719	21	.	.	PUNCT
eurjchem-2340	720	1	chem	chem	NOUN
eurjchem-2340	720	2	.	.	PUNCT
eurjchem-2340	721	1	rev	rev	PROPN
eurjchem-2340	721	2	.	.	PROPN
eurjchem-2340	721	3	2005	2005	NUM
eurjchem-2340	721	4	,	,	PUNCT
eurjchem-2340	721	5	105	105	NUM
eurjchem-2340	721	6	,	,	PUNCT
eurjchem-2340	721	7	2999–3093	2999–3093	NUM
eurjchem-2340	721	8	.	.	PUNCT
eurjchem-2340	722	1	[	[	X
eurjchem-2340	722	2	47	47	NUM
eurjchem-2340	722	3	]	]	PUNCT
eurjchem-2340	722	4	.	.	PUNCT
eurjchem-2340	723	1	belson	belson	PROPN
eurjchem-2340	723	2	,	,	PUNCT
eurjchem-2340	723	3	d.	d.	PROPN
eurjchem-2340	723	4	j.	j.	PROPN
eurjchem-2340	723	5	;	;	PUNCT
eurjchem-2340	723	6	strachan	strachan	PROPN
eurjchem-2340	723	7	,	,	PUNCT
eurjchem-2340	723	8	a.	a.	NOUN
eurjchem-2340	723	9	n.	n.	PROPN
eurjchem-2340	723	10	aromatic	aromatic	ADJ
eurjchem-2340	723	11	nitration	nitration	NOUN
eurjchem-2340	723	12	in	in	ADP
eurjchem-2340	723	13	aqueous	aqueous	ADJ
eurjchem-2340	723	14	nitric	nitric	ADJ
eurjchem-2340	723	15	acid	acid	NOUN
eurjchem-2340	723	16	.	.	PUNCT
eurjchem-2340	724	1	j	j	PROPN
eurjchem-2340	724	2	chem	chem	PROPN
eurjchem-2340	724	3	soc	soc	NOUN
eurjchem-2340	724	4	perkin	perkin	PROPN
eurjchem-2340	724	5	trans	trans	PROPN
eurjchem-2340	724	6	2	2	PROPN
eurjchem-2340	724	7	1989	1989	NUM
eurjchem-2340	724	8	,	,	PUNCT
eurjchem-2340	724	9	15–19	15–19	NUM
eurjchem-2340	724	10	.	.	PUNCT
eurjchem-2340	725	1	[	[	X
eurjchem-2340	725	2	48	48	NUM
eurjchem-2340	725	3	]	]	PUNCT
eurjchem-2340	725	4	.	.	PUNCT
eurjchem-2340	726	1	zhao	zhao	PROPN
eurjchem-2340	726	2	,	,	PUNCT
eurjchem-2340	726	3	y.	y.	PROPN
eurjchem-2340	726	4	;	;	PUNCT
eurjchem-2340	726	5	schultz	schultz	PROPN
eurjchem-2340	726	6	,	,	PUNCT
eurjchem-2340	726	7	n.	n.	PROPN
eurjchem-2340	726	8	e.	e.	PROPN
eurjchem-2340	726	9	;	;	PUNCT
eurjchem-2340	726	10	truhlar	truhlar	PROPN
eurjchem-2340	726	11	,	,	PUNCT
eurjchem-2340	726	12	d.	d.	PROPN
eurjchem-2340	726	13	g.	g.	PROPN
eurjchem-2340	726	14	design	design	PROPN
eurjchem-2340	726	15	of	of	ADP
eurjchem-2340	726	16	density	density	NOUN
eurjchem-2340	726	17	functionals	functional	NOUN
eurjchem-2340	726	18	by	by	ADP
eurjchem-2340	726	19	combining	combine	VERB
eurjchem-2340	726	20	the	the	DET
eurjchem-2340	726	21	method	method	NOUN
eurjchem-2340	726	22	of	of	ADP
eurjchem-2340	726	23	constraint	constraint	NOUN
eurjchem-2340	726	24	satisfaction	satisfaction	NOUN
eurjchem-2340	726	25	with	with	ADP
eurjchem-2340	726	26	parametrization	parametrization	NOUN
eurjchem-2340	726	27	for	for	ADP
eurjchem-2340	726	28	thermochemistry	thermochemistry	NOUN
eurjchem-2340	726	29	,	,	PUNCT
eurjchem-2340	726	30	thermochemical	thermochemical	ADJ
eurjchem-2340	726	31	kinetics	kinetic	NOUN
eurjchem-2340	726	32	,	,	PUNCT
eurjchem-2340	726	33	and	and	CCONJ
eurjchem-2340	726	34	noncovalent	noncovalent	NOUN
eurjchem-2340	726	35	interactions	interaction	NOUN
eurjchem-2340	726	36	.	.	PUNCT
eurjchem-2340	727	1	j.	j.	PROPN
eurjchem-2340	727	2	chem	chem	PROPN
eurjchem-2340	727	3	.	.	PUNCT
eurjchem-2340	728	1	theory	theory	NOUN
eurjchem-2340	728	2	comput	comput	NOUN
eurjchem-2340	728	3	.	.	PUNCT
eurjchem-2340	729	1	2006	2006	NUM
eurjchem-2340	729	2	,	,	PUNCT
eurjchem-2340	729	3	2	2	NUM
eurjchem-2340	729	4	,	,	PUNCT
eurjchem-2340	729	5	364–382	364–382	NUM
eurjchem-2340	729	6	.	.	PUNCT
eurjchem-2340	730	1	[	[	X
eurjchem-2340	730	2	49	49	NUM
eurjchem-2340	730	3	]	]	PUNCT
eurjchem-2340	730	4	.	.	PUNCT
eurjchem-2340	731	1	zhou	zhou	PROPN
eurjchem-2340	731	2	,	,	PUNCT
eurjchem-2340	731	3	x.	x.	PROPN
eurjchem-2340	731	4	;	;	PUNCT
eurjchem-2340	731	5	he	he	PRON
eurjchem-2340	731	6	,	,	PUNCT
eurjchem-2340	731	7	c.	c.	PROPN
eurjchem-2340	731	8	;	;	PUNCT
eurjchem-2340	731	9	zhang	zhang	PROPN
eurjchem-2340	731	10	,	,	PUNCT
eurjchem-2340	731	11	z.	z.	PROPN
eurjchem-2340	731	12	;	;	PUNCT
eurjchem-2340	731	13	cao	cao	PROPN
eurjchem-2340	731	14	,	,	PUNCT
eurjchem-2340	731	15	c.	c.	PROPN
eurjchem-2340	731	16	experimental	experimental	ADJ
eurjchem-2340	731	17	investigation	investigation	NOUN
eurjchem-2340	731	18	on	on	ADP
eurjchem-2340	731	19	nitration	nitration	NOUN
eurjchem-2340	731	20	of	of	ADP
eurjchem-2340	731	21	benzene	benzene	NOUN
eurjchem-2340	731	22	at	at	ADP
eurjchem-2340	731	23	different	different	ADJ
eurjchem-2340	731	24	molar	molar	ADJ
eurjchem-2340	731	25	ratio	ratio	NOUN
eurjchem-2340	731	26	of	of	ADP
eurjchem-2340	731	27	sulfuric	sulfuric	ADJ
eurjchem-2340	731	28	acid	acid	NOUN
eurjchem-2340	731	29	and	and	CCONJ
eurjchem-2340	731	30	nitric	nitric	ADJ
eurjchem-2340	731	31	acid	acid	NOUN
eurjchem-2340	731	32	,	,	PUNCT
eurjchem-2340	731	33	j.	j.	PROPN
eurjchem-2340	731	34	qinghai	qinghai	PROPN
eurjchem-2340	731	35	univ	univ	PROPN
eurjchem-2340	731	36	.	.	PUNCT
eurjchem-2340	731	37	2010	2010	NUM
eurjchem-2340	731	38	,	,	PUNCT
eurjchem-2340	731	39	2010	2010	NUM
eurjchem-2340	731	40	(	(	PUNCT
eurjchem-2340	731	41	4	4	NUM
eurjchem-2340	731	42	)	)	PUNCT
eurjchem-2340	731	43	,	,	PUNCT
eurjchem-2340	731	44	12	12	NUM
eurjchem-2340	731	45	-	-	SYM
eurjchem-2340	731	46	15	15	NUM
eurjchem-2340	731	47	.	.	PUNCT
eurjchem-2340	732	1	[	[	X
eurjchem-2340	732	2	50	50	NUM
eurjchem-2340	732	3	]	]	PUNCT
eurjchem-2340	732	4	.	.	PUNCT
eurjchem-2340	733	1	winkler	winkler	PROPN
eurjchem-2340	733	2	,	,	PUNCT
eurjchem-2340	733	3	f.	f.	PROPN
eurjchem-2340	733	4	j.	j.	PROPN
eurjchem-2340	733	5	reaction	reaction	PROPN
eurjchem-2340	733	6	rates	rate	NOUN
eurjchem-2340	733	7	of	of	ADP
eurjchem-2340	733	8	isotopic	isotopic	ADJ
eurjchem-2340	733	9	molecules	molecule	NOUN
eurjchem-2340	733	10	.	.	PUNCT
eurjchem-2340	734	1	vonl	vonl	NOUN
eurjchem-2340	734	2	.	.	PUNCT
eurjchem-2340	735	1	melander	melander	PROPN
eurjchem-2340	735	2	und	und	VERB
eurjchem-2340	735	3	w.	w.	PROPN
eurjchem-2340	735	4	h.	h.	PROPN
eurjchem-2340	735	5	saunders	saunders	PROPN
eurjchem-2340	735	6	,	,	PUNCT
eurjchem-2340	735	7	jr	jr	PROPN
eurjchem-2340	735	8	.	.	PROPN
eurjchem-2340	735	9	wiley	wiley	PROPN
eurjchem-2340	735	10	,	,	PUNCT
eurjchem-2340	735	11	new	new	PROPN
eurjchem-2340	735	12	york	york	PROPN
eurjchem-2340	735	13	1980	1980	NUM
eurjchem-2340	735	14	.	.	PUNCT
eurjchem-2340	736	1	xiv	xiv	PROPN
eurjchem-2340	736	2	,	,	PUNCT
eurjchem-2340	736	3	391	391	NUM
eurjchem-2340	736	4	s.	s.	PROPN
eurjchem-2340	736	5	,	,	PUNCT
eurjchem-2340	736	6	geb	geb	PROPN
eurjchem-2340	736	7	.	.	PUNCT
eurjchem-2340	737	1	£	£	SYM
eurjchem-2340	737	2	16.30	16.30	NUM
eurjchem-2340	737	3	.	.	PUNCT
eurjchem-2340	738	1	angew	angew	PROPN
eurjchem-2340	738	2	.	.	PUNCT
eurjchem-2340	739	1	chem	chem	PROPN
eurjchem-2340	739	2	.	.	PUNCT
eurjchem-2340	740	1	weinheim	weinheim	PROPN
eurjchem-2340	740	2	bergstr	bergstr	PROPN
eurjchem-2340	740	3	.	.	PUNCT
eurjchem-2340	741	1	ger	ger	PROPN
eurjchem-2340	741	2	.	.	PUNCT
eurjchem-2340	742	1	1981	1981	NUM
eurjchem-2340	742	2	,	,	PUNCT
eurjchem-2340	742	3	93	93	NUM
eurjchem-2340	742	4	,	,	PUNCT
eurjchem-2340	742	5	220–220	220–220	NUM
eurjchem-2340	742	6	.	.	PUNCT
eurjchem-2340	743	1	copyright	copyright	NOUN
eurjchem-2340	743	2	©	©	PROPN
eurjchem-2340	743	3	2023	2023	NUM
eurjchem-2340	743	4	by	by	ADP
eurjchem-2340	743	5	authors	author	NOUN
eurjchem-2340	743	6	.	.	PUNCT
eurjchem-2340	744	1	this	this	DET
eurjchem-2340	744	2	work	work	NOUN
eurjchem-2340	744	3	is	be	AUX
eurjchem-2340	744	4	published	publish	VERB
eurjchem-2340	744	5	and	and	CCONJ
eurjchem-2340	744	6	licensed	license	VERB
eurjchem-2340	744	7	by	by	ADP
eurjchem-2340	744	8	atlanta	atlanta	PROPN
eurjchem-2340	744	9	publishing	publishing	PROPN
eurjchem-2340	744	10	house	house	PROPN
eurjchem-2340	744	11	llc	llc	PROPN
eurjchem-2340	744	12	,	,	PUNCT
eurjchem-2340	744	13	atlanta	atlanta	PROPN
eurjchem-2340	744	14	,	,	PUNCT
eurjchem-2340	744	15	ga	ga	PROPN
eurjchem-2340	744	16	,	,	PUNCT
eurjchem-2340	744	17	usa	usa	PROPN
eurjchem-2340	744	18	.	.	PUNCT
eurjchem-2340	745	1	the	the	DET
eurjchem-2340	745	2	full	full	ADJ
eurjchem-2340	745	3	terms	term	NOUN
eurjchem-2340	745	4	of	of	ADP
eurjchem-2340	745	5	this	this	DET
eurjchem-2340	745	6	license	license	NOUN
eurjchem-2340	745	7	are	be	AUX
eurjchem-2340	745	8	available	available	ADJ
eurjchem-2340	745	9	at	at	ADP
eurjchem-2340	745	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2340	745	11	and	and	CCONJ
eurjchem-2340	745	12	incorporate	incorporate	VERB
eurjchem-2340	745	13	the	the	DET
eurjchem-2340	745	14	creative	creative	ADJ
eurjchem-2340	745	15	commons	common	NOUN
eurjchem-2340	745	16	attribution	attribution	NOUN
eurjchem-2340	745	17	-	-	PUNCT
eurjchem-2340	745	18	non	non	ADJ
eurjchem-2340	745	19	commercial	commercial	NOUN
eurjchem-2340	745	20	(	(	PUNCT
eurjchem-2340	745	21	cc	cc	NOUN
eurjchem-2340	745	22	by	by	ADP
eurjchem-2340	745	23	nc	nc	PROPN
eurjchem-2340	745	24	)	)	PUNCT
eurjchem-2340	745	25	(	(	PUNCT
eurjchem-2340	745	26	international	international	ADJ
eurjchem-2340	745	27	,	,	PUNCT
eurjchem-2340	745	28	v4.0	v4.0	NOUN
eurjchem-2340	745	29	)	)	PUNCT
eurjchem-2340	745	30	license	license	NOUN
eurjchem-2340	745	31	(	(	PUNCT
eurjchem-2340	745	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2340	745	33	)	)	PUNCT
eurjchem-2340	745	34	.	.	PUNCT
eurjchem-2340	746	1	by	by	ADP
eurjchem-2340	746	2	accessing	access	VERB
eurjchem-2340	746	3	the	the	DET
eurjchem-2340	746	4	work	work	NOUN
eurjchem-2340	746	5	,	,	PUNCT
eurjchem-2340	746	6	you	you	PRON
eurjchem-2340	746	7	hereby	hereby	ADV
eurjchem-2340	746	8	accept	accept	VERB
eurjchem-2340	746	9	the	the	DET
eurjchem-2340	746	10	terms	term	NOUN
eurjchem-2340	746	11	.	.	PUNCT
eurjchem-2340	747	1	this	this	PRON
eurjchem-2340	747	2	is	be	AUX
eurjchem-2340	747	3	an	an	DET
eurjchem-2340	747	4	open	open	ADJ
eurjchem-2340	747	5	access	access	NOUN
eurjchem-2340	747	6	article	article	NOUN
eurjchem-2340	747	7	distributed	distribute	VERB
eurjchem-2340	747	8	under	under	ADP
eurjchem-2340	747	9	the	the	DET
eurjchem-2340	747	10	terms	term	NOUN
eurjchem-2340	747	11	and	and	CCONJ
eurjchem-2340	747	12	conditions	condition	NOUN
eurjchem-2340	747	13	of	of	ADP
eurjchem-2340	747	14	the	the	DET
eurjchem-2340	747	15	cc	cc	PROPN
eurjchem-2340	747	16	by	by	ADP
eurjchem-2340	747	17	nc	nc	PROPN
eurjchem-2340	747	18	license	license	PROPN
eurjchem-2340	747	19	,	,	PUNCT
eurjchem-2340	747	20	which	which	PRON
eurjchem-2340	747	21	permits	permit	VERB
eurjchem-2340	747	22	unrestricted	unrestricted	ADJ
eurjchem-2340	747	23	non	non	ADJ
eurjchem-2340	747	24	-	-	ADJ
eurjchem-2340	747	25	commercial	commercial	ADJ
eurjchem-2340	747	26	use	use	NOUN
eurjchem-2340	747	27	,	,	PUNCT
eurjchem-2340	747	28	distribution	distribution	NOUN
eurjchem-2340	747	29	,	,	PUNCT
eurjchem-2340	747	30	and	and	CCONJ
eurjchem-2340	747	31	reproduction	reproduction	NOUN
eurjchem-2340	747	32	in	in	ADP
eurjchem-2340	747	33	any	any	DET
eurjchem-2340	747	34	medium	medium	NOUN
eurjchem-2340	747	35	,	,	PUNCT
eurjchem-2340	747	36	provided	provide	VERB
eurjchem-2340	747	37	the	the	DET
eurjchem-2340	747	38	original	original	ADJ
eurjchem-2340	747	39	work	work	NOUN
eurjchem-2340	747	40	is	be	AUX
eurjchem-2340	747	41	properly	properly	ADV
eurjchem-2340	747	42	cited	cite	VERB
eurjchem-2340	747	43	without	without	ADP
eurjchem-2340	747	44	any	any	DET
eurjchem-2340	747	45	further	further	ADJ
eurjchem-2340	747	46	permission	permission	NOUN
eurjchem-2340	747	47	from	from	ADP
eurjchem-2340	747	48	atlanta	atlanta	PROPN
eurjchem-2340	747	49	publishing	publishing	PROPN
eurjchem-2340	747	50	house	house	PROPN
eurjchem-2340	747	51	llc	llc	PROPN
eurjchem-2340	747	52	(	(	PUNCT
eurjchem-2340	747	53	european	european	PROPN
eurjchem-2340	747	54	journal	journal	PROPN
eurjchem-2340	747	55	of	of	ADP
eurjchem-2340	747	56	chemistry	chemistry	NOUN
eurjchem-2340	747	57	)	)	PUNCT
eurjchem-2340	747	58	.	.	PUNCT
eurjchem-2340	748	1	no	no	DET
eurjchem-2340	748	2	use	use	NOUN
eurjchem-2340	748	3	,	,	PUNCT
eurjchem-2340	748	4	distribution	distribution	NOUN
eurjchem-2340	748	5	,	,	PUNCT
eurjchem-2340	748	6	or	or	CCONJ
eurjchem-2340	748	7	reproduction	reproduction	NOUN
eurjchem-2340	748	8	is	be	AUX
eurjchem-2340	748	9	permitted	permit	VERB
eurjchem-2340	748	10	which	which	PRON
eurjchem-2340	748	11	does	do	AUX
eurjchem-2340	748	12	not	not	PART
eurjchem-2340	748	13	comply	comply	VERB
eurjchem-2340	748	14	with	with	ADP
eurjchem-2340	748	15	these	these	DET
eurjchem-2340	748	16	terms	term	NOUN
eurjchem-2340	748	17	.	.	PUNCT
eurjchem-2340	749	1	permissions	permission	NOUN
eurjchem-2340	749	2	for	for	ADP
eurjchem-2340	749	3	commercial	commercial	ADJ
eurjchem-2340	749	4	use	use	NOUN
eurjchem-2340	749	5	of	of	ADP
eurjchem-2340	749	6	this	this	DET
eurjchem-2340	749	7	work	work	NOUN
eurjchem-2340	749	8	beyond	beyond	ADP
eurjchem-2340	749	9	the	the	DET
eurjchem-2340	749	10	scope	scope	NOUN
eurjchem-2340	749	11	of	of	ADP
eurjchem-2340	749	12	the	the	DET
eurjchem-2340	749	13	license	license	NOUN
eurjchem-2340	749	14	(	(	PUNCT
eurjchem-2340	749	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2340	749	16	)	)	PUNCT
eurjchem-2340	749	17	are	be	AUX
eurjchem-2340	749	18	administered	administer	VERB
eurjchem-2340	749	19	by	by	ADP
eurjchem-2340	749	20	atlanta	atlanta	PROPN
eurjchem-2340	749	21	publishing	publishing	PROPN
eurjchem-2340	749	22	house	house	PROPN
eurjchem-2340	749	23	llc	llc	PROPN
eurjchem-2340	749	24	(	(	PUNCT
eurjchem-2340	749	25	european	european	PROPN
eurjchem-2340	749	26	journal	journal	PROPN
eurjchem-2340	749	27	of	of	ADP
eurjchem-2340	749	28	chemistry	chemistry	NOUN
eurjchem-2340	749	29	)	)	PUNCT
eurjchem-2340	749	30	.	.	PUNCT
eurjchem-2340	750	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2340	750	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2340	750	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2340	750	4	1	1	NUM
eurjchem-2340	750	5	.	.	PUNCT
eurjchem-2340	750	6	introduction	introduction	NOUN
eurjchem-2340	750	7	2	2	NUM
eurjchem-2340	750	8	.	.	PUNCT
eurjchem-2340	750	9	computational	computational	ADJ
eurjchem-2340	750	10	methods	method	NOUN
eurjchem-2340	750	11	and	and	CCONJ
eurjchem-2340	750	12	frontier	frontier	NOUN
eurjchem-2340	750	13	orbital	orbital	ADJ
eurjchem-2340	750	14	theory	theory	NOUN
eurjchem-2340	750	15	3	3	NUM
eurjchem-2340	750	16	.	.	NOUN
eurjchem-2340	750	17	results	result	NOUN
eurjchem-2340	750	18	and	and	CCONJ
eurjchem-2340	750	19	discussions	discussion	NOUN
eurjchem-2340	750	20	3.1	3.1	NUM
eurjchem-2340	750	21	.	.	PUNCT
eurjchem-2340	751	1	generation	generation	NOUN
eurjchem-2340	751	2	of	of	ADP
eurjchem-2340	751	3	no2	no2	NOUN
eurjchem-2340	751	4	+	+	CCONJ
eurjchem-2340	751	5	in	in	ADP
eurjchem-2340	751	6	textbook	textbook	NOUN
eurjchem-2340	751	7	mechanism	mechanism	NOUN
eurjchem-2340	751	8	is	be	AUX
eurjchem-2340	751	9	a	a	DET
eurjchem-2340	751	10	wrong	wrong	ADJ
eurjchem-2340	751	11	description	description	NOUN
eurjchem-2340	751	12	3.2	3.2	NUM
eurjchem-2340	751	13	.	.	PUNCT
eurjchem-2340	752	1	generating	generate	VERB
eurjchem-2340	752	2	active	active	ADJ
eurjchem-2340	752	3	intermediate	intermediate	ADJ
eurjchem-2340	752	4	no2	no2	NOUN
eurjchem-2340	752	5	+	+	SYM
eurjchem-2340	752	6	by	by	ADP
eurjchem-2340	752	7	lewis	lewis	PROPN
eurjchem-2340	752	8	collision	collision	PROPN
eurjchem-2340	752	9	3.3	3.3	NUM
eurjchem-2340	752	10	.	.	PUNCT
eurjchem-2340	753	1	acidification	acidification	NOUN
eurjchem-2340	753	2	of	of	ADP
eurjchem-2340	753	3	no2	no2	NOUN
eurjchem-2340	753	4	+	+	CCONJ
eurjchem-2340	753	5	is	be	AUX
eurjchem-2340	753	6	a	a	DET
eurjchem-2340	753	7	spontaneous	spontaneous	ADJ
eurjchem-2340	753	8	poly(≥3)-molecular	poly(≥3)-molecular	ADJ
eurjchem-2340	753	9	electrophilic	electrophilic	ADJ
eurjchem-2340	753	10	substitution	substitution	NOUN
eurjchem-2340	753	11	3.4	3.4	NUM
eurjchem-2340	753	12	.	.	PUNCT
eurjchem-2340	754	1	generating	generate	VERB
eurjchem-2340	754	2	σ	σ	NOUN
eurjchem-2340	754	3	-	-	PUNCT
eurjchem-2340	754	4	complex	complex	ADJ
eurjchem-2340	754	5	intermediate	intermediate	ADJ
eurjchem-2340	754	6	by	by	ADP
eurjchem-2340	754	7	electrophilic	electrophilic	ADJ
eurjchem-2340	754	8	addition	addition	NOUN
eurjchem-2340	754	9	of	of	ADP
eurjchem-2340	754	10	c6h6	c6h6	NOUN
eurjchem-2340	754	11	and	and	CCONJ
eurjchem-2340	754	12	no2	no2	NOUN
eurjchem-2340	754	13	+	+	X
eurjchem-2340	754	14	3.5	3.5	NUM
eurjchem-2340	754	15	.	.	PUNCT
eurjchem-2340	755	1	last	last	ADJ
eurjchem-2340	755	2	step	step	NOUN
eurjchem-2340	755	3	3	3	NUM
eurjchem-2340	755	4	of	of	ADP
eurjchem-2340	755	5	benzene	benzene	NOUN
eurjchem-2340	755	6	nitration	nitration	NOUN
eurjchem-2340	755	7	is	be	AUX
eurjchem-2340	755	8	a	a	DET
eurjchem-2340	755	9	spontaneous	spontaneous	ADJ
eurjchem-2340	755	10	lewis	lewis	PROPN
eurjchem-2340	755	11	acid	acid	PROPN
eurjchem-2340	755	12	-	-	PUNCT
eurjchem-2340	755	13	alkali	alkali	NOUN
eurjchem-2340	755	14	neutralization	neutralization	NOUN
eurjchem-2340	755	15	3.6	3.6	NUM
eurjchem-2340	755	16	.	.	PUNCT
eurjchem-2340	756	1	a	a	DET
eurjchem-2340	756	2	corrected	correct	VERB
eurjchem-2340	756	3	benzene	benzene	NOUN
eurjchem-2340	756	4	nitration	nitration	NOUN
eurjchem-2340	756	5	three	three	NUM
eurjchem-2340	756	6	-	-	PUNCT
eurjchem-2340	756	7	step	step	NOUN
eurjchem-2340	756	8	mechanism	mechanism	NOUN
eurjchem-2340	756	9	supporting	support	VERB
eurjchem-2340	756	10	information	information	NOUN
eurjchem-2340	756	11	disclosure	disclosure	NOUN
eurjchem-2340	756	12	statement	statement	NOUN
eurjchem-2340	756	13	credit	credit	NOUN
eurjchem-2340	756	14	authorship	authorship	NOUN
eurjchem-2340	756	15	contribution	contribution	NOUN
eurjchem-2340	756	16	statement	statement	NOUN
eurjchem-2340	756	17	orcid	orcid	NOUN
eurjchem-2340	756	18	and	and	CCONJ
eurjchem-2340	756	19	email	email	NOUN
eurjchem-2340	756	20	references	reference	NOUN
eurjchem-2340	756	21	printfield10	printfield10	PROPN
eurjchem-2340	756	22	:	:	PUNCT
eurjchem-2340	756	23	printfield11	printfield11	NOUN
eurjchem-2340	756	24	:	:	PUNCT
eurjchem-2340	756	25	printfield12	printfield12	PROPN
eurjchem-2340	756	26	:	:	PUNCT
eurjchem-2340	756	27	printfield13	printfield13	VERB
eurjchem-2340	756	28	:	:	PUNCT
eurjchem-2340	756	29	printfield14	printfield14	NOUN
eurjchem-2340	756	30	:	:	PUNCT
eurjchem-2340	756	31	printfield15	printfield15	NOUN
eurjchem-2340	756	32	:	:	PUNCT
eurjchem-2340	756	33	printfield16	printfield16	ADJ
eurjchem-2340	756	34	:	:	PUNCT
eurjchem-2340	756	35	printfield17	printfield17	NOUN
eurjchem-2340	756	36	:	:	PUNCT
eurjchem-2340	756	37	printfield18	printfield18	NOUN
eurjchem-2340	756	38	:	:	PUNCT
eurjchem-2340	756	39	printfield19	printfield19	NOUN
eurjchem-2340	756	40	:	:	PUNCT
eurjchem-2340	756	41	printfield110	printfield110	PROPN
eurjchem-2340	756	42	:	:	PUNCT
eurjchem-2340	756	43	printfield111	printfield111	PROPN
eurjchem-2340	756	44	:	:	PUNCT
eurjchem-2340	756	45	printfield112	printfield112	PROPN
eurjchem-2340	756	46	:	:	PUNCT
eurjchem-2340	756	47	printfield113	printfield113	ADJ
eurjchem-2340	756	48	:	:	PUNCT
eurjchem-2340	756	49	printfield20	printfield20	PROPN
eurjchem-2340	756	50	:	:	PUNCT
eurjchem-2340	756	51	printfield21	printfield21	ADJ
eurjchem-2340	756	52	:	:	PUNCT
eurjchem-2340	756	53	printfield22	printfield22	NOUN
eurjchem-2340	756	54	:	:	PUNCT
eurjchem-2340	756	55	printfield23	printfield23	NOUN
eurjchem-2340	756	56	:	:	PUNCT
eurjchem-2340	756	57	printfield24	printfield24	NOUN
eurjchem-2340	756	58	:	:	PUNCT
eurjchem-2340	756	59	printfield25	printfield25	NOUN
eurjchem-2340	756	60	:	:	PUNCT
eurjchem-2340	756	61	printfield26	printfield26	ADJ
eurjchem-2340	756	62	:	:	PUNCT
eurjchem-2340	756	63	printfield27	printfield27	NOUN
eurjchem-2340	756	64	:	:	PUNCT
eurjchem-2340	756	65	printfield28	printfield28	NOUN
eurjchem-2340	756	66	:	:	PUNCT
eurjchem-2340	756	67	printfield29	printfield29	ADV
eurjchem-2340	756	68	:	:	PUNCT
eurjchem-2340	756	69	printfield210	printfield210	PROPN
eurjchem-2340	756	70	:	:	PUNCT
eurjchem-2340	756	71	printfield211	printfield211	PROPN
eurjchem-2340	756	72	:	:	PUNCT
eurjchem-2340	756	73	printfield212	printfield212	PROPN
eurjchem-2340	756	74	:	:	PUNCT
eurjchem-2340	756	75	printfield213	printfield213	PROPN
eurjchem-2340	756	76	:	:	PUNCT