id	sid	tid	token	lemma	pos
eurjchem-1239	1	1	untitled	untitle	VERB
eurjchem-1239	1	2	european	european	PROPN
eurjchem-1239	1	3	journal	journal	PROPN
eurjchem-1239	1	4	of	of	ADP
eurjchem-1239	1	5	chemistry	chemistry	NOUN
eurjchem-1239	1	6	6	6	NUM
eurjchem-1239	1	7	(	(	PUNCT
eurjchem-1239	1	8	3	3	NUM
eurjchem-1239	1	9	)	)	PUNCT
eurjchem-1239	1	10	(	(	PUNCT
eurjchem-1239	1	11	2015	2015	NUM
eurjchem-1239	1	12	)	)	PUNCT
eurjchem-1239	1	13	261‐269	261‐269	PROPN
eurjchem-1239	1	14	european	european	PROPN
eurjchem-1239	1	15	journal	journal	PROPN
eurjchem-1239	1	16	of	of	ADP
eurjchem-1239	1	17	chemistry	chemistry	NOUN
eurjchem-1239	1	18	issn	issn	PROPN
eurjchem-1239	1	19	2153‐2249	2153‐2249	PROPN
eurjchem-1239	1	20	(	(	PUNCT
eurjchem-1239	1	21	print	print	NOUN
eurjchem-1239	1	22	)	)	PUNCT
eurjchem-1239	1	23	/	/	SYM
eurjchem-1239	1	24	issn	issn	PROPN
eurjchem-1239	1	25	2153‐2257	2153‐2257	NUM
eurjchem-1239	1	26	(	(	PUNCT
eurjchem-1239	1	27	online	online	ADJ
eurjchem-1239	1	28	)	)	PUNCT
eurjchem-1239	1	29			NOUN
eurjchem-1239	1	30	2015	2015	NUM
eurjchem-1239	1	31	atlanta	atlanta	PROPN
eurjchem-1239	1	32	publishing	publishing	PROPN
eurjchem-1239	1	33	house	house	PROPN
eurjchem-1239	1	34	llc	llc	PROPN
eurjchem-1239	1	35	‐	‐	PUNCT
eurjchem-1239	1	36	all	all	DET
eurjchem-1239	1	37	rights	right	NOUN
eurjchem-1239	1	38	reserved	reserve	VERB
eurjchem-1239	1	39	‐	‐	NOUN
eurjchem-1239	1	40	printed	print	VERB
eurjchem-1239	1	41	in	in	ADP
eurjchem-1239	1	42	the	the	DET
eurjchem-1239	1	43	usa	usa	PROPN
eurjchem-1239	1	44	http://dx.doi.org/10.5155/eurjchem.6.3.261‐269.1239	http://dx.doi.org/10.5155/eurjchem.6.3.261‐269.1239	NUM
eurjchem-1239	1	45	european	european	PROPN
eurjchem-1239	1	46	journal	journal	PROPN
eurjchem-1239	1	47	of	of	ADP
eurjchem-1239	1	48	chemistry	chemistry	PROPN
eurjchem-1239	1	49	journal	journal	PROPN
eurjchem-1239	1	50	webpage	webpage	NOUN
eurjchem-1239	1	51	:	:	PUNCT
eurjchem-1239	1	52	www.eurjchem.com	www.eurjchem.com	X
eurjchem-1239	1	53	reaction	reaction	NOUN
eurjchem-1239	1	54	pathways	pathway	NOUN
eurjchem-1239	1	55	and	and	CCONJ
eurjchem-1239	1	56	transition	transition	NOUN
eurjchem-1239	1	57	states	state	NOUN
eurjchem-1239	1	58	of	of	ADP
eurjchem-1239	1	59	the	the	DET
eurjchem-1239	1	60	c‐c	c‐c	PROPN
eurjchem-1239	1	61	and	and	CCONJ
eurjchem-1239	1	62	c‐h	c‐h	PROPN
eurjchem-1239	1	63	bond	bond	NOUN
eurjchem-1239	1	64	cleavage	cleavage	NOUN
eurjchem-1239	1	65	in	in	ADP
eurjchem-1239	1	66	the	the	DET
eurjchem-1239	1	67	aromatic	aromatic	ADJ
eurjchem-1239	1	68	pyrene	pyrene	NOUN
eurjchem-1239	1	69	molecule	molecule	NOUN
eurjchem-1239	1	70	‐	‐	VERB
eurjchem-1239	1	71	a	a	DET
eurjchem-1239	1	72	density	density	NOUN
eurjchem-1239	1	73	functional	functional	ADJ
eurjchem-1239	1	74	study	study	NOUN
eurjchem-1239	1	75	muntadar	muntadar	NOUN
eurjchem-1239	1	76	abd	abd	PROPN
eurjchem-1239	1	77	al‐barri	al‐barri	NOUN
eurjchem-1239	1	78	hussain	hussain	PROPN
eurjchem-1239	1	79	al‐yassiri	al‐yassiri	PROPN
eurjchem-1239	1	80	1	1	NUM
eurjchem-1239	1	81	and	and	CCONJ
eurjchem-1239	1	82	muthana	muthana	PROPN
eurjchem-1239	1	83	shanshal	shanshal	VERB
eurjchem-1239	1	84	2	2	NUM
eurjchem-1239	1	85	,	,	PUNCT
eurjchem-1239	1	86	*	*	PROPN
eurjchem-1239	1	87	1	1	NUM
eurjchem-1239	1	88	department	department	NOUN
eurjchem-1239	1	89	of	of	ADP
eurjchem-1239	1	90	chemistry	chemistry	NOUN
eurjchem-1239	1	91	,	,	PUNCT
eurjchem-1239	1	92	college	college	NOUN
eurjchem-1239	1	93	of	of	ADP
eurjchem-1239	1	94	science	science	NOUN
eurjchem-1239	1	95	,	,	PUNCT
eurjchem-1239	1	96	university	university	NOUN
eurjchem-1239	1	97	of	of	ADP
eurjchem-1239	1	98	baghdad	baghdad	PROPN
eurjchem-1239	1	99	,	,	PUNCT
eurjchem-1239	1	100	baghdad	baghdad	PROPN
eurjchem-1239	1	101	,	,	PUNCT
eurjchem-1239	1	102	00964‐01	00964‐01	NUM
eurjchem-1239	1	103	,	,	PUNCT
eurjchem-1239	1	104	iraq	iraq	PROPN
eurjchem-1239	1	105	2	2	NUM
eurjchem-1239	1	106	department	department	NOUN
eurjchem-1239	1	107	of	of	ADP
eurjchem-1239	1	108	chemistry	chemistry	NOUN
eurjchem-1239	1	109	,	,	PUNCT
eurjchem-1239	1	110	college	college	NOUN
eurjchem-1239	1	111	of	of	ADP
eurjchem-1239	1	112	science	science	NOUN
eurjchem-1239	1	113	,	,	PUNCT
eurjchem-1239	1	114	university	university	NOUN
eurjchem-1239	1	115	of	of	ADP
eurjchem-1239	1	116	baghdad	baghdad	PROPN
eurjchem-1239	1	117	,	,	PUNCT
eurjchem-1239	1	118	jadirriya	jadirriya	NOUN
eurjchem-1239	1	119	,	,	PUNCT
eurjchem-1239	1	120	baghdad	baghdad	PROPN
eurjchem-1239	1	121	,	,	PUNCT
eurjchem-1239	1	122	00964‐01	00964‐01	NUM
eurjchem-1239	1	123	,	,	PUNCT
eurjchem-1239	1	124	iraq	iraq	PROPN
eurjchem-1239	1	125	*	*	PUNCT
eurjchem-1239	1	126	corresponding	correspond	VERB
eurjchem-1239	1	127	author	author	NOUN
eurjchem-1239	1	128	at	at	ADP
eurjchem-1239	1	129	:	:	PUNCT
eurjchem-1239	1	130	department	department	NOUN
eurjchem-1239	1	131	of	of	ADP
eurjchem-1239	1	132	chemistry	chemistry	NOUN
eurjchem-1239	1	133	,	,	PUNCT
eurjchem-1239	1	134	college	college	NOUN
eurjchem-1239	1	135	of	of	ADP
eurjchem-1239	1	136	science	science	NOUN
eurjchem-1239	1	137	,	,	PUNCT
eurjchem-1239	1	138	university	university	NOUN
eurjchem-1239	1	139	of	of	ADP
eurjchem-1239	1	140	baghdad	baghdad	PROPN
eurjchem-1239	1	141	,	,	PUNCT
eurjchem-1239	1	142	jadirriya	jadirriya	NOUN
eurjchem-1239	1	143	,	,	PUNCT
eurjchem-1239	1	144	baghdad	baghdad	PROPN
eurjchem-1239	1	145	,	,	PUNCT
eurjchem-1239	1	146	00964‐01	00964‐01	NUM
eurjchem-1239	1	147	,	,	PUNCT
eurjchem-1239	1	148	iraq	iraq	PROPN
eurjchem-1239	1	149	.	.	PUNCT
eurjchem-1239	2	1	tel	tel	PROPN
eurjchem-1239	2	2	.	.	PUNCT
eurjchem-1239	2	3	:	:	PUNCT
eurjchem-1239	3	1	+964.790.2824400	+964.790.2824400	X
eurjchem-1239	3	2	.	.	PUNCT
eurjchem-1239	4	1	fax	fax	NOUN
eurjchem-1239	4	2	:	:	PUNCT
eurjchem-1239	4	3	+964.790.2824400	+964.790.2824400	NOUN
eurjchem-1239	4	4	.	.	PUNCT
eurjchem-1239	4	5	e‐mail	e‐mail	PUNCT
eurjchem-1239	5	1	address	address	NOUN
eurjchem-1239	5	2	:	:	PUNCT
eurjchem-1239	5	3	mshanshal2003@yahoo.com	mshanshal2003@yahoo.com	X
eurjchem-1239	5	4	(	(	PUNCT
eurjchem-1239	5	5	m.	m.	NOUN
eurjchem-1239	5	6	shanshal	shanshal	PROPN
eurjchem-1239	5	7	)	)	PUNCT
eurjchem-1239	5	8	.	.	PUNCT
eurjchem-1239	6	1	article	article	NOUN
eurjchem-1239	6	2	information	information	PROPN
eurjchem-1239	6	3	abstract	abstract	ADJ
eurjchem-1239	6	4	doi	doi	NOUN
eurjchem-1239	6	5	:	:	PUNCT
eurjchem-1239	6	6	10.5155	10.5155	NUM
eurjchem-1239	6	7	/	/	SYM
eurjchem-1239	6	8	eurjchem.6.3.261‐269.1239	eurjchem.6.3.261‐269.1239	VERB
eurjchem-1239	6	9	received	receive	VERB
eurjchem-1239	6	10	:	:	PUNCT
eurjchem-1239	6	11	10	10	NUM
eurjchem-1239	6	12	january	january	NOUN
eurjchem-1239	6	13	2015	2015	NUM
eurjchem-1239	6	14	received	receive	VERB
eurjchem-1239	6	15	in	in	ADP
eurjchem-1239	6	16	revised	revise	VERB
eurjchem-1239	6	17	form	form	NOUN
eurjchem-1239	6	18	:	:	PUNCT
eurjchem-1239	6	19	04	04	NUM
eurjchem-1239	6	20	april	april	PROPN
eurjchem-1239	6	21	2015	2015	NUM
eurjchem-1239	6	22	accepted	accept	VERB
eurjchem-1239	6	23	:	:	PUNCT
eurjchem-1239	6	24	04	04	NUM
eurjchem-1239	6	25	april	april	PROPN
eurjchem-1239	6	26	2015	2015	NUM
eurjchem-1239	6	27	published	publish	VERB
eurjchem-1239	6	28	online	online	ADV
eurjchem-1239	6	29	:	:	PUNCT
eurjchem-1239	6	30	30	30	NUM
eurjchem-1239	6	31	september	september	PROPN
eurjchem-1239	6	32	2015	2015	NUM
eurjchem-1239	6	33	printed	print	VERB
eurjchem-1239	6	34	:	:	PUNCT
eurjchem-1239	6	35	30	30	NUM
eurjchem-1239	6	36	september	september	PROPN
eurjchem-1239	6	37	2015	2015	NUM
eurjchem-1239	6	38	the	the	DET
eurjchem-1239	6	39	activation	activation	NOUN
eurjchem-1239	6	40	and	and	CCONJ
eurjchem-1239	6	41	reaction	reaction	NOUN
eurjchem-1239	6	42	energies	energy	NOUN
eurjchem-1239	6	43	of	of	ADP
eurjchem-1239	6	44	the	the	DET
eurjchem-1239	6	45	c‐c	c‐c	PROPN
eurjchem-1239	6	46	and	and	CCONJ
eurjchem-1239	6	47	c‐h	c‐h	PROPN
eurjchem-1239	6	48	bonds	bond	NOUN
eurjchem-1239	6	49	cleavage	cleavage	NOUN
eurjchem-1239	6	50	in	in	ADP
eurjchem-1239	6	51	pyrene	pyrene	NOUN
eurjchem-1239	6	52	molecule	molecule	NOUN
eurjchem-1239	6	53	are	be	AUX
eurjchem-1239	6	54	calculated	calculate	VERB
eurjchem-1239	6	55	applying	apply	VERB
eurjchem-1239	6	56	the	the	DET
eurjchem-1239	6	57	density	density	NOUN
eurjchem-1239	6	58	functional	functional	ADJ
eurjchem-1239	6	59	theory	theory	NOUN
eurjchem-1239	6	60	and	and	CCONJ
eurjchem-1239	6	61	6‐311	6‐311	NOUN
eurjchem-1239	6	62	g	g	PROPN
eurjchem-1239	6	63	gaussian	gaussian	ADJ
eurjchem-1239	6	64	basis	basis	NOUN
eurjchem-1239	6	65	.	.	PUNCT
eurjchem-1239	7	1	different	different	ADJ
eurjchem-1239	7	2	values	value	NOUN
eurjchem-1239	7	3	for	for	ADP
eurjchem-1239	7	4	the	the	DET
eurjchem-1239	7	5	energies	energy	NOUN
eurjchem-1239	7	6	result	result	VERB
eurjchem-1239	7	7	for	for	ADP
eurjchem-1239	7	8	the	the	DET
eurjchem-1239	7	9	different	different	ADJ
eurjchem-1239	7	10	bonds	bond	NOUN
eurjchem-1239	7	11	,	,	PUNCT
eurjchem-1239	7	12	depending	depend	VERB
eurjchem-1239	7	13	on	on	ADP
eurjchem-1239	7	14	the	the	DET
eurjchem-1239	7	15	location	location	NOUN
eurjchem-1239	7	16	of	of	ADP
eurjchem-1239	7	17	the	the	DET
eurjchem-1239	7	18	bond	bond	NOUN
eurjchem-1239	7	19	and	and	CCONJ
eurjchem-1239	7	20	the	the	DET
eurjchem-1239	7	21	structure	structure	NOUN
eurjchem-1239	7	22	of	of	ADP
eurjchem-1239	7	23	the	the	DET
eurjchem-1239	7	24	corresponding	corresponding	ADJ
eurjchem-1239	7	25	transition	transition	NOUN
eurjchem-1239	7	26	states	state	NOUN
eurjchem-1239	7	27	.	.	PUNCT
eurjchem-1239	8	1	the	the	DET
eurjchem-1239	8	2	c‐c	c‐c	PROPN
eurjchem-1239	8	3	bond	bond	NOUN
eurjchem-1239	8	4	cleavage	cleavage	NOUN
eurjchem-1239	8	5	reactions	reaction	NOUN
eurjchem-1239	8	6	include	include	VERB
eurjchem-1239	8	7	h	h	PROPN
eurjchem-1239	8	8	atom	atom	NOUN
eurjchem-1239	8	9	migration	migration	NOUN
eurjchem-1239	8	10	,	,	PUNCT
eurjchem-1239	8	11	in	in	ADP
eurjchem-1239	8	12	many	many	ADJ
eurjchem-1239	8	13	cases	case	NOUN
eurjchem-1239	8	14	,	,	PUNCT
eurjchem-1239	8	15	leading	lead	VERB
eurjchem-1239	8	16	to	to	ADP
eurjchem-1239	8	17	the	the	DET
eurjchem-1239	8	18	formation	formation	NOUN
eurjchem-1239	8	19	of	of	ADP
eurjchem-1239	8	20	ch2	ch2	NOUN
eurjchem-1239	8	21	groups	group	NOUN
eurjchem-1239	8	22	and	and	CCONJ
eurjchem-1239	8	23	h‐c≡c‐	h‐c≡c‐	ADJ
eurjchem-1239	8	24	acetylenic	acetylenic	ADJ
eurjchem-1239	8	25	fragments	fragment	NOUN
eurjchem-1239	8	26	.	.	PUNCT
eurjchem-1239	9	1	the	the	DET
eurjchem-1239	9	2	activation	activation	NOUN
eurjchem-1239	9	3	energy	energy	NOUN
eurjchem-1239	9	4	values	value	NOUN
eurjchem-1239	9	5	of	of	ADP
eurjchem-1239	9	6	the	the	DET
eurjchem-1239	9	7	c‐c	c‐c	PROPN
eurjchem-1239	9	8	reactions	reaction	NOUN
eurjchem-1239	9	9	are	be	AUX
eurjchem-1239	9	10	greater	great	ADJ
eurjchem-1239	9	11	than	than	ADP
eurjchem-1239	9	12	190.00	190.00	NUM
eurjchem-1239	9	13	kcal	kcal	NOUN
eurjchem-1239	9	14	/	/	SYM
eurjchem-1239	9	15	mol	mol	NOUN
eurjchem-1239	9	16	for	for	ADP
eurjchem-1239	9	17	all	all	DET
eurjchem-1239	9	18	bonds	bond	NOUN
eurjchem-1239	9	19	,	,	PUNCT
eurjchem-1239	9	20	those	those	PRON
eurjchem-1239	9	21	for	for	ADP
eurjchem-1239	9	22	the	the	DET
eurjchem-1239	9	23	c‐h	c‐h	PROPN
eurjchem-1239	9	24	bonds	bond	NOUN
eurjchem-1239	9	25	are	be	AUX
eurjchem-1239	9	26	greater	great	ADJ
eurjchem-1239	9	27	than	than	ADP
eurjchem-1239	9	28	160.00	160.00	NUM
eurjchem-1239	9	29	kcal	kcal	NOUN
eurjchem-1239	9	30	/	/	SYM
eurjchem-1239	9	31	mol	mol	PROPN
eurjchem-1239	9	32	.	.	PUNCT
eurjchem-1239	10	1	the	the	DET
eurjchem-1239	10	2	reaction	reaction	NOUN
eurjchem-1239	10	3	energy	energy	NOUN
eurjchem-1239	10	4	values	value	NOUN
eurjchem-1239	10	5	for	for	ADP
eurjchem-1239	10	6	the	the	DET
eurjchem-1239	10	7	c‐c	c‐c	PROPN
eurjchem-1239	10	8	bonds	bond	NOUN
eurjchem-1239	10	9	range	range	VERB
eurjchem-1239	10	10	between	between	ADP
eurjchem-1239	10	11	56.497	56.497	NUM
eurjchem-1239	10	12	to	to	ADP
eurjchem-1239	10	13	191.503	191.503	NUM
eurjchem-1239	10	14	kcal	kcal	NOUN
eurjchem-1239	10	15	/	/	SYM
eurjchem-1239	10	16	mol	mol	PROPN
eurjchem-1239	10	17	.	.	PUNCT
eurjchem-1239	11	1	as	as	ADP
eurjchem-1239	11	2	for	for	ADP
eurjchem-1239	11	3	the	the	DET
eurjchem-1239	11	4	c‐h	c‐h	PROPN
eurjchem-1239	11	5	cleavage	cleavage	NOUN
eurjchem-1239	11	6	reactions	reaction	NOUN
eurjchem-1239	11	7	the	the	DET
eurjchem-1239	11	8	activation	activation	NOUN
eurjchem-1239	11	9	energies	energy	NOUN
eurjchem-1239	11	10	range	range	VERB
eurjchem-1239	11	11	from	from	ADP
eurjchem-1239	11	12	163.535	163.535	NUM
eurjchem-1239	11	13	to	to	ADP
eurjchem-1239	11	14	165.116	165.116	NUM
eurjchem-1239	11	15	kcal	kcal	PROPN
eurjchem-1239	11	16	/	/	SYM
eurjchem-1239	11	17	mol	mol	PROPN
eurjchem-1239	11	18	,	,	PUNCT
eurjchem-1239	11	19	the	the	DET
eurjchem-1239	11	20	reaction	reaction	NOUN
eurjchem-1239	11	21	energies	energy	NOUN
eurjchem-1239	11	22	are	be	AUX
eurjchem-1239	11	23	nearly	nearly	ADV
eurjchem-1239	11	24	constant	constant	ADJ
eurjchem-1239	11	25	,	,	PUNCT
eurjchem-1239	11	26	117.500kcal	117.500kcal	NUM
eurjchem-1239	11	27	/	/	SYM
eurjchem-1239	11	28	mol	mol	NOUN
eurjchem-1239	11	29	.	.	PUNCT
eurjchem-1239	12	1	the	the	DET
eurjchem-1239	12	2	geometries	geometry	NOUN
eurjchem-1239	12	3	of	of	ADP
eurjchem-1239	12	4	the	the	DET
eurjchem-1239	12	5	transition	transition	NOUN
eurjchem-1239	12	6	states	state	NOUN
eurjchem-1239	12	7	and	and	CCONJ
eurjchem-1239	12	8	reaction	reaction	NOUN
eurjchem-1239	12	9	products	product	NOUN
eurjchem-1239	12	10	are	be	AUX
eurjchem-1239	12	11	discussed	discuss	VERB
eurjchem-1239	12	12	too	too	ADV
eurjchem-1239	12	13	.	.	PUNCT
eurjchem-1239	13	1	keywords	keyword	VERB
eurjchem-1239	13	2	dft	dft	PROPN
eurjchem-1239	13	3	b3lyp	b3lyp	NUM
eurjchem-1239	13	4	pyrene	pyrene	NOUN
eurjchem-1239	13	5	c‐c	c‐c	PROPN
eurjchem-1239	13	6	and	and	CCONJ
eurjchem-1239	13	7	c‐h	c‐h	PROPN
eurjchem-1239	13	8	bond	bond	NOUN
eurjchem-1239	13	9	cleavage	cleavage	NOUN
eurjchem-1239	13	10	reaction	reaction	NOUN
eurjchem-1239	13	11	paths	path	NOUN
eurjchem-1239	13	12	cite	cite	VERB
eurjchem-1239	13	13	this	this	PRON
eurjchem-1239	13	14	:	:	PUNCT
eurjchem-1239	13	15	eur	eur	PROPN
eurjchem-1239	13	16	.	.	PUNCT
eurjchem-1239	14	1	j.	j.	PROPN
eurjchem-1239	14	2	chem	chem	PROPN
eurjchem-1239	14	3	.	.	PUNCT
eurjchem-1239	15	1	2015	2015	NUM
eurjchem-1239	15	2	,	,	PUNCT
eurjchem-1239	15	3	6(3	6(3	NUM
eurjchem-1239	15	4	)	)	PUNCT
eurjchem-1239	15	5	,	,	PUNCT
eurjchem-1239	15	6	261‐269	261‐269	PROPN
eurjchem-1239	15	7	1	1	NUM
eurjchem-1239	15	8	.	.	PUNCT
eurjchem-1239	16	1	introduction	introduction	NOUN
eurjchem-1239	16	2	the	the	DET
eurjchem-1239	16	3	industrial	industrial	ADJ
eurjchem-1239	16	4	and	and	CCONJ
eurjchem-1239	16	5	environmental	environmental	ADJ
eurjchem-1239	16	6	importance	importance	NOUN
eurjchem-1239	16	7	of	of	ADP
eurjchem-1239	16	8	polycyclic	polycyclic	ADJ
eurjchem-1239	16	9	aromatic	aromatic	ADJ
eurjchem-1239	16	10	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	16	11	(	(	PUNCT
eurjchem-1239	16	12	pah	pah	PROPN
eurjchem-1239	16	13	’s	’s	PART
eurjchem-1239	16	14	)	)	PUNCT
eurjchem-1239	16	15	is	be	AUX
eurjchem-1239	16	16	documented	document	VERB
eurjchem-1239	16	17	in	in	ADP
eurjchem-1239	16	18	the	the	DET
eurjchem-1239	16	19	litera‐	litera‐	ADJ
eurjchem-1239	16	20	ture	ture	NOUN
eurjchem-1239	17	1	[	[	X
eurjchem-1239	17	2	1‐4	1‐4	NOUN
eurjchem-1239	17	3	]	]	PUNCT
eurjchem-1239	17	4	.	.	PUNCT
eurjchem-1239	18	1	they	they	PRON
eurjchem-1239	18	2	are	be	AUX
eurjchem-1239	18	3	present	present	ADJ
eurjchem-1239	18	4	with	with	ADP
eurjchem-1239	18	5	considerable	considerable	ADJ
eurjchem-1239	18	6	amounts	amount	NOUN
eurjchem-1239	18	7	in	in	ADP
eurjchem-1239	18	8	the	the	DET
eurjchem-1239	18	9	crude	crude	ADJ
eurjchem-1239	18	10	oil	oil	NOUN
eurjchem-1239	18	11	of	of	ADP
eurjchem-1239	18	12	different	different	ADJ
eurjchem-1239	18	13	sources	source	NOUN
eurjchem-1239	18	14	in	in	ADP
eurjchem-1239	18	15	the	the	DET
eurjchem-1239	18	16	world	world	NOUN
eurjchem-1239	19	1	[	[	X
eurjchem-1239	19	2	5	5	NUM
eurjchem-1239	19	3	]	]	PUNCT
eurjchem-1239	19	4	.	.	PUNCT
eurjchem-1239	20	1	their	their	PRON
eurjchem-1239	20	2	degra‐	degra‐	ADJ
eurjchem-1239	20	3	dation	dation	NOUN
eurjchem-1239	20	4	represents	represent	VERB
eurjchem-1239	20	5	an	an	DET
eurjchem-1239	20	6	important	important	ADJ
eurjchem-1239	20	7	route	route	NOUN
eurjchem-1239	20	8	towards	towards	ADP
eurjchem-1239	20	9	additional	additional	ADJ
eurjchem-1239	20	10	consumable	consumable	ADJ
eurjchem-1239	20	11	energy	energy	NOUN
eurjchem-1239	20	12	sources	source	NOUN
eurjchem-1239	20	13	.	.	PUNCT
eurjchem-1239	21	1	however	however	ADV
eurjchem-1239	21	2	,	,	PUNCT
eurjchem-1239	21	3	they	they	PRON
eurjchem-1239	21	4	are	be	AUX
eurjchem-1239	21	5	known	know	VERB
eurjchem-1239	21	6	to	to	PART
eurjchem-1239	21	7	be	be	AUX
eurjchem-1239	21	8	strong	strong	ADJ
eurjchem-1239	21	9	carcinogenic	carcinogenic	ADJ
eurjchem-1239	21	10	and	and	CCONJ
eurjchem-1239	21	11	may	may	AUX
eurjchem-1239	21	12	be	be	AUX
eurjchem-1239	21	13	formed	form	VERB
eurjchem-1239	21	14	through	through	ADP
eurjchem-1239	21	15	incomplete	incomplete	ADJ
eurjchem-1239	21	16	combustion	combustion	NOUN
eurjchem-1239	21	17	reactions	reaction	NOUN
eurjchem-1239	21	18	of	of	ADP
eurjchem-1239	21	19	organic	organic	ADJ
eurjchem-1239	21	20	compounds	compound	NOUN
eurjchem-1239	21	21	[	[	X
eurjchem-1239	21	22	6	6	NUM
eurjchem-1239	21	23	]	]	PUNCT
eurjchem-1239	21	24	.	.	PUNCT
eurjchem-1239	22	1	many	many	ADJ
eurjchem-1239	22	2	experimental	experimental	ADJ
eurjchem-1239	22	3	and	and	CCONJ
eurjchem-1239	22	4	theoretical	theoretical	ADJ
eurjchem-1239	22	5	studies	study	NOUN
eurjchem-1239	22	6	were	be	AUX
eurjchem-1239	22	7	reported	report	VERB
eurjchem-1239	22	8	[	[	X
eurjchem-1239	22	9	7‐15	7‐15	X
eurjchem-1239	22	10	]	]	X
eurjchem-1239	22	11	which	which	PRON
eurjchem-1239	22	12	investigate	investigate	VERB
eurjchem-1239	22	13	the	the	DET
eurjchem-1239	22	14	possibilities	possibility	NOUN
eurjchem-1239	22	15	of	of	ADP
eurjchem-1239	22	16	converting	convert	VERB
eurjchem-1239	22	17	pah	pah	PROPN
eurjchem-1239	22	18	’s	’s	ADV
eurjchem-1239	22	19	to	to	ADP
eurjchem-1239	22	20	smaller	small	ADJ
eurjchem-1239	22	21	molecules	molecule	NOUN
eurjchem-1239	22	22	that	that	PRON
eurjchem-1239	22	23	are	be	AUX
eurjchem-1239	22	24	suitable	suitable	ADJ
eurjchem-1239	22	25	as	as	ADP
eurjchem-1239	22	26	fuels	fuel	NOUN
eurjchem-1239	22	27	or	or	CCONJ
eurjchem-1239	22	28	starting	start	VERB
eurjchem-1239	22	29	material	material	NOUN
eurjchem-1239	22	30	for	for	ADP
eurjchem-1239	22	31	the	the	DET
eurjchem-1239	22	32	chemical	chemical	NOUN
eurjchem-1239	22	33	industries	industry	NOUN
eurjchem-1239	22	34	,	,	PUNCT
eurjchem-1239	22	35	such	such	ADJ
eurjchem-1239	22	36	as	as	ADP
eurjchem-1239	22	37	methane	methane	NOUN
eurjchem-1239	22	38	,	,	PUNCT
eurjchem-1239	22	39	acetylene	acetylene	NOUN
eurjchem-1239	22	40	,	,	PUNCT
eurjchem-1239	22	41	ethylene	ethylene	NOUN
eurjchem-1239	22	42	,	,	PUNCT
eurjchem-1239	22	43	or	or	CCONJ
eurjchem-1239	22	44	single‐ring	single‐re	VERB
eurjchem-1239	22	45	aromatic	aromatic	ADJ
eurjchem-1239	22	46	molecules	molecule	NOUN
eurjchem-1239	22	47	.	.	PUNCT
eurjchem-1239	23	1	in	in	ADP
eurjchem-1239	23	2	former	former	ADJ
eurjchem-1239	23	3	studies	study	NOUN
eurjchem-1239	23	4	,	,	PUNCT
eurjchem-1239	23	5	it	it	PRON
eurjchem-1239	23	6	was	be	AUX
eurjchem-1239	23	7	found	find	VERB
eurjchem-1239	23	8	that	that	SCONJ
eurjchem-1239	23	9	for	for	SCONJ
eurjchem-1239	23	10	most	most	ADJ
eurjchem-1239	23	11	pah	pah	PROPN
eurjchem-1239	23	12	’s	’s	PART
eurjchem-1239	23	13	the	the	DET
eurjchem-1239	23	14	energies	energy	NOUN
eurjchem-1239	23	15	required	require	VERB
eurjchem-1239	23	16	for	for	ADP
eurjchem-1239	23	17	the	the	DET
eurjchem-1239	23	18	c‐h	c‐h	PROPN
eurjchem-1239	23	19	bond	bond	NOUN
eurjchem-1239	23	20	cleavage	cleavage	NOUN
eurjchem-1239	23	21	are	be	AUX
eurjchem-1239	23	22	lower	low	ADJ
eurjchem-1239	23	23	than	than	ADP
eurjchem-1239	23	24	those	those	PRON
eurjchem-1239	23	25	for	for	ADP
eurjchem-1239	23	26	the	the	DET
eurjchem-1239	23	27	c‐c	c‐c	PROPN
eurjchem-1239	23	28	bonds	bond	NOUN
eurjchem-1239	23	29	[	[	X
eurjchem-1239	23	30	15	15	NUM
eurjchem-1239	23	31	]	]	PUNCT
eurjchem-1239	23	32	.	.	PUNCT
eurjchem-1239	24	1	these	these	DET
eurjchem-1239	24	2	results	result	NOUN
eurjchem-1239	24	3	showed	show	VERB
eurjchem-1239	24	4	that	that	SCONJ
eurjchem-1239	24	5	the	the	DET
eurjchem-1239	24	6	thermal	thermal	ADJ
eurjchem-1239	24	7	cracking	cracking	NOUN
eurjchem-1239	24	8	for	for	ADP
eurjchem-1239	24	9	most	most	ADJ
eurjchem-1239	24	10	pah	pah	PROPN
eurjchem-1239	24	11	’s	’	VERB
eurjchem-1239	24	12	should	should	AUX
eurjchem-1239	24	13	start	start	VERB
eurjchem-1239	24	14	with	with	ADP
eurjchem-1239	24	15	the	the	DET
eurjchem-1239	24	16	cleavage	cleavage	NOUN
eurjchem-1239	24	17	of	of	ADP
eurjchem-1239	24	18	a	a	DET
eurjchem-1239	24	19	c‐h	c‐h	PROPN
eurjchem-1239	24	20	bond	bond	NOUN
eurjchem-1239	24	21	forming	form	VERB
eurjchem-1239	24	22	pah	pah	PROPN
eurjchem-1239	24	23	radicals	radical	NOUN
eurjchem-1239	24	24	.	.	PUNCT
eurjchem-1239	25	1	it	it	PRON
eurjchem-1239	25	2	was	be	AUX
eurjchem-1239	25	3	realized	realize	VERB
eurjchem-1239	25	4	that	that	SCONJ
eurjchem-1239	25	5	the	the	DET
eurjchem-1239	25	6	estimation	estimation	NOUN
eurjchem-1239	25	7	of	of	ADP
eurjchem-1239	25	8	the	the	DET
eurjchem-1239	25	9	energies	energy	NOUN
eurjchem-1239	25	10	required	require	VERB
eurjchem-1239	25	11	for	for	ADP
eurjchem-1239	25	12	the	the	DET
eurjchem-1239	25	13	thermal	thermal	ADJ
eurjchem-1239	25	14	cracking	cracking	NOUN
eurjchem-1239	25	15	of	of	ADP
eurjchem-1239	25	16	pah	pah	PROPN
eurjchem-1239	25	17	’s	’s	PART
eurjchem-1239	25	18	demands	demand	VERB
eurjchem-1239	25	19	an	an	DET
eurjchem-1239	25	20	accurate	accurate	ADJ
eurjchem-1239	25	21	evaluation	evaluation	NOUN
eurjchem-1239	25	22	of	of	ADP
eurjchem-1239	25	23	the	the	DET
eurjchem-1239	25	24	c‐h	c‐h	PROPN
eurjchem-1239	25	25	cleavage	cleavage	NOUN
eurjchem-1239	25	26	activation	activation	NOUN
eurjchem-1239	25	27	and	and	CCONJ
eurjchem-1239	25	28	reaction	reaction	NOUN
eurjchem-1239	25	29	energies	energy	NOUN
eurjchem-1239	25	30	.	.	PUNCT
eurjchem-1239	26	1	such	such	ADJ
eurjchem-1239	26	2	evaluation	evaluation	NOUN
eurjchem-1239	26	3	should	should	AUX
eurjchem-1239	26	4	proceed	proceed	VERB
eurjchem-1239	26	5	through	through	ADP
eurjchem-1239	26	6	the	the	DET
eurjchem-1239	26	7	study	study	NOUN
eurjchem-1239	26	8	of	of	ADP
eurjchem-1239	26	9	the	the	DET
eurjchem-1239	26	10	corresponding	corresponding	ADJ
eurjchem-1239	26	11	reaction	reaction	NOUN
eurjchem-1239	26	12	path	path	NOUN
eurjchem-1239	26	13	enabling	enable	VERB
eurjchem-1239	26	14	the	the	DET
eurjchem-1239	26	15	assignment	assignment	NOUN
eurjchem-1239	26	16	of	of	ADP
eurjchem-1239	26	17	the	the	DET
eurjchem-1239	26	18	transition	transition	NOUN
eurjchem-1239	26	19	state	state	NOUN
eurjchem-1239	26	20	and	and	CCONJ
eurjchem-1239	26	21	reaction	reaction	NOUN
eurjchem-1239	26	22	products	product	NOUN
eurjchem-1239	26	23	.	.	PUNCT
eurjchem-1239	27	1	it	it	PRON
eurjchem-1239	27	2	requires	require	VERB
eurjchem-1239	27	3	the	the	DET
eurjchem-1239	27	4	application	application	NOUN
eurjchem-1239	27	5	of	of	ADP
eurjchem-1239	27	6	an	an	DET
eurjchem-1239	27	7	elaborate	elaborate	ADJ
eurjchem-1239	27	8	theoretical	theoretical	ADJ
eurjchem-1239	27	9	method	method	NOUN
eurjchem-1239	27	10	such	such	ADJ
eurjchem-1239	27	11	as	as	ADP
eurjchem-1239	27	12	the	the	DET
eurjchem-1239	27	13	quantum	quantum	ADJ
eurjchem-1239	27	14	mechanical	mechanical	ADJ
eurjchem-1239	27	15	hartree‐fock	hartree‐fock	NOUN
eurjchem-1239	28	1	[	[	X
eurjchem-1239	28	2	16	16	NUM
eurjchem-1239	28	3	]	]	PUNCT
eurjchem-1239	28	4	or	or	CCONJ
eurjchem-1239	28	5	the	the	DET
eurjchem-1239	28	6	density	density	NOUN
eurjchem-1239	28	7	functional	functional	ADJ
eurjchem-1239	28	8	theory	theory	NOUN
eurjchem-1239	28	9	methods	method	NOUN
eurjchem-1239	28	10	[	[	X
eurjchem-1239	28	11	17‐20	17‐20	X
eurjchem-1239	28	12	]	]	PUNCT
eurjchem-1239	28	13	.	.	PUNCT
eurjchem-1239	29	1	in	in	ADP
eurjchem-1239	29	2	former	former	ADJ
eurjchem-1239	29	3	papers	paper	NOUN
eurjchem-1239	29	4	,	,	PUNCT
eurjchem-1239	29	5	we	we	PRON
eurjchem-1239	29	6	reported	report	VERB
eurjchem-1239	29	7	quantum	quantum	ADJ
eurjchem-1239	29	8	mechanical	mechanical	ADJ
eurjchem-1239	29	9	descriptions	description	NOUN
eurjchem-1239	29	10	of	of	ADP
eurjchem-1239	29	11	the	the	DET
eurjchem-1239	29	12	reaction	reaction	NOUN
eurjchem-1239	29	13	paths	path	NOUN
eurjchem-1239	29	14	and	and	CCONJ
eurjchem-1239	29	15	transition	transition	NOUN
eurjchem-1239	29	16	states	state	NOUN
eurjchem-1239	29	17	of	of	ADP
eurjchem-1239	29	18	c‐h	c‐h	PROPN
eurjchem-1239	29	19	and	and	CCONJ
eurjchem-1239	29	20	c‐c	c‐c	NUM
eurjchem-1239	29	21	bond	bond	NOUN
eurjchem-1239	29	22	cleavage	cleavage	NOUN
eurjchem-1239	29	23	in	in	ADP
eurjchem-1239	29	24	benzene	benzene	NOUN
eurjchem-1239	29	25	,	,	PUNCT
eurjchem-1239	29	26	toluene	toluene	NOUN
eurjchem-1239	29	27	,	,	PUNCT
eurjchem-1239	29	28	naphthalene	naphthalene	NOUN
eurjchem-1239	29	29	and	and	CCONJ
eurjchem-1239	29	30	anthracene	anthracene	VERB
eurjchem-1239	29	31	molecules	molecule	NOUN
eurjchem-1239	29	32	[	[	X
eurjchem-1239	29	33	21‐23	21‐23	NUM
eurjchem-1239	29	34	]	]	PUNCT
eurjchem-1239	29	35	.	.	PUNCT
eurjchem-1239	30	1	applying	apply	VERB
eurjchem-1239	30	2	the	the	DET
eurjchem-1239	30	3	hartree‐fock	hartree‐fock	NOUN
eurjchem-1239	30	4	and	and	CCONJ
eurjchem-1239	30	5	density	density	NOUN
eurjchem-1239	30	6	functional	functional	ADJ
eurjchem-1239	30	7	methods	method	NOUN
eurjchem-1239	30	8	(	(	PUNCT
eurjchem-1239	30	9	of	of	ADP
eurjchem-1239	30	10	the	the	DET
eurjchem-1239	30	11	b3lyp	b3lyp	NOUN
eurjchem-1239	30	12	type	type	NOUN
eurjchem-1239	30	13	[	[	X
eurjchem-1239	30	14	20	20	NUM
eurjchem-1239	30	15	]	]	NUM
eurjchem-1239	30	16	)	)	PUNCT
eurjchem-1239	30	17	,	,	PUNCT
eurjchem-1239	30	18	it	it	PRON
eurjchem-1239	30	19	was	be	AUX
eurjchem-1239	30	20	possible	possible	ADJ
eurjchem-1239	30	21	to	to	PART
eurjchem-1239	30	22	evaluate	evaluate	VERB
eurjchem-1239	30	23	the	the	DET
eurjchem-1239	30	24	energies	energy	NOUN
eurjchem-1239	30	25	of	of	ADP
eurjchem-1239	30	26	the	the	DET
eurjchem-1239	30	27	transition	transition	NOUN
eurjchem-1239	30	28	states	state	NOUN
eurjchem-1239	30	29	and	and	CCONJ
eurjchem-1239	30	30	the	the	DET
eurjchem-1239	30	31	final	final	ADJ
eurjchem-1239	30	32	products	product	NOUN
eurjchem-1239	30	33	of	of	ADP
eurjchem-1239	30	34	the	the	DET
eurjchem-1239	30	35	reactions	reaction	NOUN
eurjchem-1239	30	36	.	.	PUNCT
eurjchem-1239	31	1	the	the	DET
eurjchem-1239	31	2	calculated	calculated	ADJ
eurjchem-1239	31	3	values	value	NOUN
eurjchem-1239	31	4	agreed	agree	VERB
eurjchem-1239	31	5	satisfactorily	satisfactorily	ADV
eurjchem-1239	31	6	with	with	ADP
eurjchem-1239	31	7	the	the	DET
eurjchem-1239	31	8	available	available	ADJ
eurjchem-1239	31	9	experimental	experimental	ADJ
eurjchem-1239	31	10	literature	literature	NOUN
eurjchem-1239	31	11	values	value	NOUN
eurjchem-1239	31	12	[	[	X
eurjchem-1239	31	13	24‐27	24‐27	NUM
eurjchem-1239	31	14	]	]	X
eurjchem-1239	31	15	.	.	PUNCT
eurjchem-1239	32	1	the	the	DET
eurjchem-1239	32	2	structures	structure	NOUN
eurjchem-1239	32	3	of	of	ADP
eurjchem-1239	32	4	the	the	DET
eurjchem-1239	32	5	transition	transition	NOUN
eurjchem-1239	32	6	states	state	NOUN
eurjchem-1239	32	7	(	(	PUNCT
eurjchem-1239	32	8	ts	ts	NOUN
eurjchem-1239	32	9	)	)	PUNCT
eurjchem-1239	32	10	as	as	ADV
eurjchem-1239	32	11	well	well	ADV
eurjchem-1239	32	12	as	as	ADP
eurjchem-1239	32	13	the	the	DET
eurjchem-1239	32	14	final	final	ADJ
eurjchem-1239	32	15	products	product	NOUN
eurjchem-1239	32	16	could	could	AUX
eurjchem-1239	32	17	be	be	AUX
eurjchem-1239	32	18	elucidated	elucidate	VERB
eurjchem-1239	32	19	.	.	PUNCT
eurjchem-1239	33	1	neither	neither	CCONJ
eurjchem-1239	33	2	fixed	fix	VERB
eurjchem-1239	33	3	pattern	pattern	NOUN
eurjchem-1239	33	4	of	of	ADP
eurjchem-1239	33	5	the	the	DET
eurjchem-1239	33	6	reaction	reaction	NOUN
eurjchem-1239	33	7	paths	path	NOUN
eurjchem-1239	33	8	nor	nor	CCONJ
eurjchem-1239	33	9	structures	structure	NOUN
eurjchem-1239	33	10	of	of	ADP
eurjchem-1239	33	11	the	the	DET
eurjchem-1239	33	12	ts	ts	PROPN
eurjchem-1239	33	13	’s	’s	PART
eurjchem-1239	33	14	resulted	result	VERB
eurjchem-1239	33	15	from	from	ADP
eurjchem-1239	33	16	the	the	DET
eurjchem-1239	33	17	studies	study	NOUN
eurjchem-1239	33	18	.	.	PUNCT
eurjchem-1239	34	1	in	in	ADP
eurjchem-1239	34	2	fact	fact	NOUN
eurjchem-1239	34	3	different	different	ADJ
eurjchem-1239	34	4	c‐c	c‐c	NOUN
eurjchem-1239	34	5	or	or	CCONJ
eurjchem-1239	34	6	c‐h	c‐h	PROPN
eurjchem-1239	34	7	bonds	bond	NOUN
eurjchem-1239	34	8	showed	show	VERB
eurjchem-1239	34	9	different	different	ADJ
eurjchem-1239	34	10	ts	ts	ADP
eurjchem-1239	34	11	and	and	CCONJ
eurjchem-1239	34	12	reaction	reaction	NOUN
eurjchem-1239	34	13	product	product	NOUN
eurjchem-1239	34	14	structures	structure	NOUN
eurjchem-1239	34	15	and	and	CCONJ
eurjchem-1239	34	16	conformations	conformation	NOUN
eurjchem-1239	34	17	.	.	PUNCT
eurjchem-1239	35	1	for	for	ADP
eurjchem-1239	35	2	this	this	DET
eurjchem-1239	35	3	reason	reason	NOUN
eurjchem-1239	35	4	,	,	PUNCT
eurjchem-1239	35	5	a	a	DET
eurjchem-1239	35	6	detailed	detailed	ADJ
eurjchem-1239	35	7	study	study	NOUN
eurjchem-1239	35	8	of	of	ADP
eurjchem-1239	35	9	the	the	DET
eurjchem-1239	35	10	cleavage	cleavage	NOUN
eurjchem-1239	35	11	reaction	reaction	NOUN
eurjchem-1239	35	12	for	for	ADP
eurjchem-1239	35	13	each	each	DET
eurjchem-1239	35	14	bond	bond	NOUN
eurjchem-1239	35	15	in	in	ADP
eurjchem-1239	35	16	each	each	DET
eurjchem-1239	35	17	molecule	molecule	NOUN
eurjchem-1239	35	18	had	have	VERB
eurjchem-1239	35	19	to	to	PART
eurjchem-1239	35	20	be	be	AUX
eurjchem-1239	35	21	done	do	VERB
eurjchem-1239	35	22	.	.	PUNCT
eurjchem-1239	36	1	in	in	ADP
eurjchem-1239	36	2	the	the	DET
eurjchem-1239	36	3	present	present	ADJ
eurjchem-1239	36	4	paper	paper	NOUN
eurjchem-1239	36	5	,	,	PUNCT
eurjchem-1239	36	6	we	we	PRON
eurjchem-1239	36	7	describe	describe	VERB
eurjchem-1239	36	8	such	such	DET
eurjchem-1239	36	9	a	a	DET
eurjchem-1239	36	10	study	study	NOUN
eurjchem-1239	36	11	for	for	ADP
eurjchem-1239	36	12	pyrene	pyrene	NOUN
eurjchem-1239	36	13	,	,	PUNCT
eurjchem-1239	36	14	a	a	DET
eurjchem-1239	36	15	prominent	prominent	ADJ
eurjchem-1239	36	16	4	4	NUM
eurjchem-1239	36	17	ring	ring	NOUN
eurjchem-1239	36	18	pah	pah	PROPN
eurjchem-1239	36	19	molecule	molecule	NOUN
eurjchem-1239	36	20	(	(	PUNCT
eurjchem-1239	36	21	scheme	scheme	NOUN
eurjchem-1239	36	22	1	1	NUM
eurjchem-1239	36	23	)	)	PUNCT
eurjchem-1239	36	24	.	.	PUNCT
eurjchem-1239	37	1	262	262	NUM
eurjchem-1239	37	2	al‐yassiry	al‐yassiry	NUM
eurjchem-1239	37	3	and	and	CCONJ
eurjchem-1239	37	4	shanshal	shanshal	ADJ
eurjchem-1239	37	5	/	/	SYM
eurjchem-1239	37	6	european	european	ADJ
eurjchem-1239	37	7	journal	journal	PROPN
eurjchem-1239	37	8	of	of	ADP
eurjchem-1239	37	9	chemistry	chemistry	NOUN
eurjchem-1239	37	10	6	6	NUM
eurjchem-1239	37	11	(	(	PUNCT
eurjchem-1239	37	12	3	3	NUM
eurjchem-1239	37	13	)	)	PUNCT
eurjchem-1239	37	14	(	(	PUNCT
eurjchem-1239	37	15	2015	2015	NUM
eurjchem-1239	37	16	)	)	PUNCT
eurjchem-1239	37	17	261‐269	261‐269	PROPN
eurjchem-1239	37	18	scheme	scheme	NOUN
eurjchem-1239	37	19	1	1	NUM
eurjchem-1239	37	20	figure	figure	NOUN
eurjchem-1239	37	21	1	1	NUM
eurjchem-1239	37	22	.	.	PUNCT
eurjchem-1239	37	23	potential	potential	ADJ
eurjchem-1239	37	24	energy	energy	NOUN
eurjchem-1239	37	25	curve	curve	NOUN
eurjchem-1239	37	26	for	for	ADP
eurjchem-1239	37	27	(	(	PUNCT
eurjchem-1239	37	28	c1‐c2	c1‐c2	NOUN
eurjchem-1239	37	29	)	)	PUNCT
eurjchem-1239	37	30	bond	bond	NOUN
eurjchem-1239	37	31	breakage	breakage	NOUN
eurjchem-1239	37	32	in	in	ADP
eurjchem-1239	37	33	pyrene	pyrene	NOUN
eurjchem-1239	37	34	molecule	molecule	NOUN
eurjchem-1239	37	35	according	accord	VERB
eurjchem-1239	37	36	to	to	ADP
eurjchem-1239	37	37	dft	dft	PROPN
eurjchem-1239	37	38	calculation	calculation	NOUN
eurjchem-1239	37	39	(	(	PUNCT
eurjchem-1239	37	40	ea	ea	X
eurjchem-1239	37	41	=	=	SYM
eurjchem-1239	37	42	192.425	192.425	NUM
eurjchem-1239	37	43	,	,	PUNCT
eurjchem-1239	37	44	er	er	INTJ
eurjchem-1239	37	45	singlet	singlet	NOUN
eurjchem-1239	37	46	=	=	SYM
eurjchem-1239	37	47	73.484	73.484	NUM
eurjchem-1239	37	48	,	,	PUNCT
eurjchem-1239	37	49	er	er	INTJ
eurjchem-1239	37	50	triplet	triplet	NOUN
eurjchem-1239	37	51	=	=	VERB
eurjchem-1239	37	52	149.379	149.379	NUM
eurjchem-1239	37	53	kcal	kcal	PROPN
eurjchem-1239	37	54	/	/	SYM
eurjchem-1239	37	55	mol	mol	NOUN
eurjchem-1239	37	56	)	)	PUNCT
eurjchem-1239	37	57	.	.	PUNCT
eurjchem-1239	38	1	2	2	X
eurjchem-1239	38	2	.	.	X
eurjchem-1239	38	3	experimental	experimental	ADJ
eurjchem-1239	38	4	2.1	2.1	NUM
eurjchem-1239	38	5	.	.	PUNCT
eurjchem-1239	38	6	method	method	NOUN
eurjchem-1239	38	7	of	of	ADP
eurjchem-1239	38	8	calculation	calculation	NOUN
eurjchem-1239	38	9	the	the	DET
eurjchem-1239	38	10	density	density	NOUN
eurjchem-1239	38	11	functional	functional	ADJ
eurjchem-1239	38	12	theory	theory	NOUN
eurjchem-1239	38	13	method	method	NOUN
eurjchem-1239	38	14	of	of	ADP
eurjchem-1239	38	15	the	the	DET
eurjchem-1239	38	16	b3lyp	b3lyp	PROPN
eurjchem-1239	38	17	type	type	NOUN
eurjchem-1239	39	1	[	[	X
eurjchem-1239	39	2	18,19	18,19	X
eurjchem-1239	39	3	]	]	PUNCT
eurjchem-1239	39	4	and	and	CCONJ
eurjchem-1239	39	5	in	in	ADP
eurjchem-1239	39	6	the	the	DET
eurjchem-1239	39	7	open	open	ADJ
eurjchem-1239	39	8	shell	shell	NOUN
eurjchem-1239	39	9	form	form	NOUN
eurjchem-1239	39	10	,	,	PUNCT
eurjchem-1239	39	11	was	be	AUX
eurjchem-1239	39	12	applied	apply	VERB
eurjchem-1239	39	13	as	as	SCONJ
eurjchem-1239	39	14	it	it	PRON
eurjchem-1239	39	15	is	be	AUX
eurjchem-1239	39	16	programmed	program	VERB
eurjchem-1239	39	17	within	within	ADP
eurjchem-1239	39	18	the	the	DET
eurjchem-1239	39	19	gaussian	gaussian	ADJ
eurjchem-1239	39	20	03	03	NUM
eurjchem-1239	39	21	program	program	NOUN
eurjchem-1239	39	22	system	system	NOUN
eurjchem-1239	39	23	[	[	X
eurjchem-1239	39	24	28	28	NUM
eurjchem-1239	39	25	]	]	PUNCT
eurjchem-1239	39	26	.	.	PUNCT
eurjchem-1239	40	1	the	the	DET
eurjchem-1239	40	2	6‐311	6‐311	NOUN
eurjchem-1239	40	3	g	g	NOUN
eurjchem-1239	40	4	gaussian	gaussian	ADJ
eurjchem-1239	40	5	basis	basis	NOUN
eurjchem-1239	40	6	was	be	AUX
eurjchem-1239	40	7	considered	consider	VERB
eurjchem-1239	40	8	within	within	ADP
eurjchem-1239	40	9	the	the	DET
eurjchem-1239	40	10	same	same	ADJ
eurjchem-1239	40	11	study	study	NOUN
eurjchem-1239	40	12	of	of	ADP
eurjchem-1239	40	13	the	the	DET
eurjchem-1239	40	14	cleavage	cleavage	NOUN
eurjchem-1239	40	15	reactions	reaction	NOUN
eurjchem-1239	40	16	for	for	ADP
eurjchem-1239	40	17	the	the	DET
eurjchem-1239	40	18	c‐c	c‐c	PROPN
eurjchem-1239	40	19	and	and	CCONJ
eurjchem-1239	40	20	c‐h	c‐h	PROPN
eurjchem-1239	40	21	bonds	bond	NOUN
eurjchem-1239	40	22	.	.	PUNCT
eurjchem-1239	41	1	the	the	DET
eurjchem-1239	41	2	calculations	calculation	NOUN
eurjchem-1239	41	3	were	be	AUX
eurjchem-1239	41	4	done	do	VERB
eurjchem-1239	41	5	for	for	ADP
eurjchem-1239	41	6	the	the	DET
eurjchem-1239	41	7	energy	energy	NOUN
eurjchem-1239	41	8	of	of	ADP
eurjchem-1239	41	9	the	the	DET
eurjchem-1239	41	10	molecule	molecule	NOUN
eurjchem-1239	41	11	at	at	ADP
eurjchem-1239	41	12	various	various	ADJ
eurjchem-1239	41	13	lengths	length	NOUN
eurjchem-1239	41	14	of	of	ADP
eurjchem-1239	41	15	the	the	DET
eurjchem-1239	41	16	corresponding	correspond	VERB
eurjchem-1239	41	17	bond	bond	NOUN
eurjchem-1239	41	18	.	.	PUNCT
eurjchem-1239	42	1	for	for	ADP
eurjchem-1239	42	2	all	all	DET
eurjchem-1239	42	3	points	point	NOUN
eurjchem-1239	42	4	along	along	ADP
eurjchem-1239	42	5	the	the	DET
eurjchem-1239	42	6	reaction	reaction	NOUN
eurjchem-1239	42	7	path	path	NOUN
eurjchem-1239	42	8	,	,	PUNCT
eurjchem-1239	42	9	open	open	ADJ
eurjchem-1239	42	10	shell	shell	NOUN
eurjchem-1239	42	11	dft	dft	PROPN
eurjchem-1239	42	12	calculations	calculation	NOUN
eurjchem-1239	42	13	were	be	AUX
eurjchem-1239	42	14	done	do	VERB
eurjchem-1239	42	15	for	for	ADP
eurjchem-1239	42	16	both	both	DET
eurjchem-1239	42	17	singlet	singlet	NOUN
eurjchem-1239	42	18	(	(	PUNCT
eurjchem-1239	42	19	s	s	NOUN
eurjchem-1239	42	20	)	)	PUNCT
eurjchem-1239	42	21	and	and	CCONJ
eurjchem-1239	42	22	triplet	triplet	NOUN
eurjchem-1239	42	23	(	(	PUNCT
eurjchem-1239	42	24	t	t	NOUN
eurjchem-1239	42	25	)	)	PUNCT
eurjchem-1239	42	26	electron	electron	NOUN
eurjchem-1239	42	27	configurations	configuration	NOUN
eurjchem-1239	42	28	.	.	PUNCT
eurjchem-1239	43	1	the	the	DET
eurjchem-1239	43	2	treatment	treatment	NOUN
eurjchem-1239	43	3	showed	show	VERB
eurjchem-1239	43	4	that	that	SCONJ
eurjchem-1239	43	5	for	for	ADP
eurjchem-1239	43	6	all	all	DET
eurjchem-1239	43	7	discussed	discuss	VERB
eurjchem-1239	43	8	reactions	reaction	NOUN
eurjchem-1239	43	9	,	,	PUNCT
eurjchem-1239	43	10	the	the	DET
eurjchem-1239	43	11	(	(	PUNCT
eurjchem-1239	43	12	s	s	NOUN
eurjchem-1239	43	13	)	)	PUNCT
eurjchem-1239	43	14	configuration	configuration	NOUN
eurjchem-1239	43	15	was	be	AUX
eurjchem-1239	43	16	the	the	DET
eurjchem-1239	43	17	more	more	ADV
eurjchem-1239	43	18	stable	stable	ADJ
eurjchem-1239	43	19	up	up	ADP
eurjchem-1239	43	20	to	to	ADP
eurjchem-1239	43	21	the	the	DET
eurjchem-1239	43	22	transition	transition	NOUN
eurjchem-1239	43	23	state	state	NOUN
eurjchem-1239	43	24	.	.	PUNCT
eurjchem-1239	44	1	after	after	ADP
eurjchem-1239	44	2	that	that	PRON
eurjchem-1239	44	3	the	the	DET
eurjchem-1239	44	4	electronic	electronic	ADJ
eurjchem-1239	44	5	configuration	configuration	NOUN
eurjchem-1239	44	6	of	of	ADP
eurjchem-1239	44	7	the	the	DET
eurjchem-1239	44	8	product	product	NOUN
eurjchem-1239	44	9	varied	varied	ADJ
eurjchem-1239	44	10	from	from	ADP
eurjchem-1239	44	11	one	one	NUM
eurjchem-1239	44	12	bond	bond	NOUN
eurjchem-1239	44	13	to	to	ADP
eurjchem-1239	44	14	the	the	DET
eurjchem-1239	44	15	other	other	ADJ
eurjchem-1239	44	16	.	.	PUNCT
eurjchem-1239	45	1	for	for	ADP
eurjchem-1239	45	2	the	the	DET
eurjchem-1239	45	3	calculation	calculation	NOUN
eurjchem-1239	45	4	of	of	ADP
eurjchem-1239	45	5	the	the	DET
eurjchem-1239	45	6	energy	energy	NOUN
eurjchem-1239	45	7	value	value	NOUN
eurjchem-1239	45	8	for	for	ADP
eurjchem-1239	45	9	each	each	DET
eurjchem-1239	45	10	point	point	NOUN
eurjchem-1239	45	11	along	along	ADP
eurjchem-1239	45	12	the	the	DET
eurjchem-1239	45	13	reaction	reaction	NOUN
eurjchem-1239	45	14	path	path	NOUN
eurjchem-1239	45	15	,	,	PUNCT
eurjchem-1239	45	16	which	which	PRON
eurjchem-1239	45	17	is	be	AUX
eurjchem-1239	45	18	chosen	choose	VERB
eurjchem-1239	45	19	to	to	PART
eurjchem-1239	45	20	be	be	AUX
eurjchem-1239	45	21	equivalent	equivalent	ADJ
eurjchem-1239	45	22	to	to	ADP
eurjchem-1239	45	23	the	the	DET
eurjchem-1239	45	24	c‐h	c‐h	PROPN
eurjchem-1239	45	25	or	or	CCONJ
eurjchem-1239	45	26	the	the	DET
eurjchem-1239	45	27	c‐c	c‐c	PROPN
eurjchem-1239	45	28	internal	internal	ADJ
eurjchem-1239	45	29	coordinate	coordinate	NOUN
eurjchem-1239	45	30	,	,	PUNCT
eurjchem-1239	45	31	the	the	DET
eurjchem-1239	45	32	corresponding	correspond	VERB
eurjchem-1239	45	33	bond	bond	NOUN
eurjchem-1239	45	34	length	length	NOUN
eurjchem-1239	45	35	was	be	AUX
eurjchem-1239	45	36	kept	keep	VERB
eurjchem-1239	45	37	constant	constant	ADJ
eurjchem-1239	45	38	,	,	PUNCT
eurjchem-1239	45	39	i.e.	i.e.	ADV
eurjchem-1239	45	40	“	"	PUNCT
eurjchem-1239	45	41	frozen	frozen	ADJ
eurjchem-1239	45	42	”	"	PUNCT
eurjchem-1239	45	43	,	,	PUNCT
eurjchem-1239	45	44	while	while	SCONJ
eurjchem-1239	45	45	the	the	DET
eurjchem-1239	45	46	other	other	ADJ
eurjchem-1239	45	47	(	(	PUNCT
eurjchem-1239	45	48	3n‐5	3n‐5	NUM
eurjchem-1239	45	49	)	)	PUNCT
eurjchem-1239	45	50	internal	internal	ADJ
eurjchem-1239	45	51	coordinates	coordinate	NOUN
eurjchem-1239	45	52	were	be	AUX
eurjchem-1239	45	53	varied	varied	ADJ
eurjchem-1239	45	54	to	to	PART
eurjchem-1239	45	55	obtain	obtain	VERB
eurjchem-1239	45	56	the	the	DET
eurjchem-1239	45	57	minimum	minimum	NOUN
eurjchem-1239	45	58	of	of	ADP
eurjchem-1239	45	59	the	the	DET
eurjchem-1239	45	60	molecular	molecular	ADJ
eurjchem-1239	45	61	energy	energy	NOUN
eurjchem-1239	45	62	.	.	PUNCT
eurjchem-1239	46	1	the	the	DET
eurjchem-1239	46	2	obtained	obtain	VERB
eurjchem-1239	46	3	energy	energy	NOUN
eurjchem-1239	46	4	values	value	NOUN
eurjchem-1239	46	5	were	be	AUX
eurjchem-1239	46	6	plotted	plot	VERB
eurjchem-1239	46	7	then	then	ADV
eurjchem-1239	46	8	against	against	ADP
eurjchem-1239	46	9	the	the	DET
eurjchem-1239	46	10	"	"	PUNCT
eurjchem-1239	46	11	frozen	frozen	ADJ
eurjchem-1239	46	12	"	"	PUNCT
eurjchem-1239	46	13	bond	bond	NOUN
eurjchem-1239	46	14	length	length	NOUN
eurjchem-1239	46	15	values	value	NOUN
eurjchem-1239	46	16	to	to	PART
eurjchem-1239	46	17	yield	yield	VERB
eurjchem-1239	46	18	the	the	DET
eurjchem-1239	46	19	required	require	VERB
eurjchem-1239	46	20	reaction	reaction	NOUN
eurjchem-1239	46	21	path	path	NOUN
eurjchem-1239	46	22	.	.	PUNCT
eurjchem-1239	47	1	it	it	PRON
eurjchem-1239	47	2	was	be	AUX
eurjchem-1239	47	3	possible	possible	ADJ
eurjchem-1239	47	4	then	then	ADV
eurjchem-1239	47	5	to	to	PART
eurjchem-1239	47	6	assign	assign	VERB
eurjchem-1239	47	7	graphically	graphically	ADV
eurjchem-1239	47	8	,	,	PUNCT
eurjchem-1239	47	9	and	and	CCONJ
eurjchem-1239	47	10	study	study	VERB
eurjchem-1239	47	11	the	the	DET
eurjchem-1239	47	12	structure	structure	NOUN
eurjchem-1239	47	13	of	of	ADP
eurjchem-1239	47	14	,	,	PUNCT
eurjchem-1239	47	15	the	the	DET
eurjchem-1239	47	16	transition	transition	NOUN
eurjchem-1239	47	17	state	state	NOUN
eurjchem-1239	47	18	and	and	CCONJ
eurjchem-1239	47	19	the	the	DET
eurjchem-1239	47	20	product	product	NOUN
eurjchem-1239	47	21	of	of	ADP
eurjchem-1239	47	22	the	the	DET
eurjchem-1239	47	23	reaction	reaction	NOUN
eurjchem-1239	47	24	(	(	PUNCT
eurjchem-1239	47	25	figure	figure	NOUN
eurjchem-1239	47	26	1	1	NUM
eurjchem-1239	47	27	)	)	PUNCT
eurjchem-1239	47	28	.	.	PUNCT
eurjchem-1239	48	1	3	3	X
eurjchem-1239	48	2	.	.	NOUN
eurjchem-1239	48	3	results	result	NOUN
eurjchem-1239	48	4	and	and	CCONJ
eurjchem-1239	48	5	discussion	discussion	NOUN
eurjchem-1239	48	6	3.1	3.1	NUM
eurjchem-1239	48	7	.	.	PUNCT
eurjchem-1239	49	1	cleavage	cleavage	NOUN
eurjchem-1239	49	2	of	of	ADP
eurjchem-1239	49	3	the	the	DET
eurjchem-1239	49	4	c1‐c2	c1‐c2	NOUN
eurjchem-1239	49	5	bond	bond	NOUN
eurjchem-1239	49	6	density	density	NOUN
eurjchem-1239	49	7	functional	functional	ADJ
eurjchem-1239	49	8	theory	theory	NOUN
eurjchem-1239	49	9	(	(	PUNCT
eurjchem-1239	49	10	dft	dft	NOUN
eurjchem-1239	49	11	)	)	PUNCT
eurjchem-1239	49	12	treatment	treatment	NOUN
eurjchem-1239	49	13	was	be	AUX
eurjchem-1239	49	14	done	do	VERB
eurjchem-1239	49	15	for	for	ADP
eurjchem-1239	49	16	the	the	DET
eurjchem-1239	49	17	c1‐c2	c1‐c2	NOUN
eurjchem-1239	49	18	bond	bond	NOUN
eurjchem-1239	49	19	cleavage	cleavage	NOUN
eurjchem-1239	49	20	of	of	ADP
eurjchem-1239	49	21	pyrene	pyrene	NOUN
eurjchem-1239	49	22	,	,	PUNCT
eurjchem-1239	49	23	following	follow	VERB
eurjchem-1239	49	24	the	the	DET
eurjchem-1239	49	25	same	same	ADJ
eurjchem-1239	49	26	strategy	strategy	NOUN
eurjchem-1239	49	27	of	of	ADP
eurjchem-1239	49	28	work	work	NOUN
eurjchem-1239	49	29	as	as	SCONJ
eurjchem-1239	49	30	described	describe	VERB
eurjchem-1239	49	31	above	above	ADV
eurjchem-1239	49	32	.	.	PUNCT
eurjchem-1239	50	1	the	the	DET
eurjchem-1239	50	2	resulting	result	VERB
eurjchem-1239	50	3	potential	potential	ADJ
eurjchem-1239	50	4	energy	energy	NOUN
eurjchem-1239	50	5	curve	curve	NOUN
eurjchem-1239	50	6	showed	show	VERB
eurjchem-1239	50	7	similar	similar	ADJ
eurjchem-1239	50	8	shape	shape	NOUN
eurjchem-1239	50	9	to	to	ADP
eurjchem-1239	50	10	that	that	PRON
eurjchem-1239	50	11	reported	report	VERB
eurjchem-1239	50	12	formerly	formerly	ADV
eurjchem-1239	50	13	for	for	ADP
eurjchem-1239	50	14	other	other	ADJ
eurjchem-1239	50	15	polyaromatic	polyaromatic	ADJ
eurjchem-1239	50	16	compounds	compound	NOUN
eurjchem-1239	50	17	[	[	X
eurjchem-1239	50	18	20‐22	20‐22	NUM
eurjchem-1239	50	19	]	]	X
eurjchem-1239	50	20	(	(	PUNCT
eurjchem-1239	50	21	figure	figure	NOUN
eurjchem-1239	50	22	1	1	NUM
eurjchem-1239	50	23	)	)	PUNCT
eurjchem-1239	50	24	.	.	PUNCT
eurjchem-1239	51	1	a	a	DET
eurjchem-1239	51	2	study	study	NOUN
eurjchem-1239	51	3	of	of	ADP
eurjchem-1239	51	4	the	the	DET
eurjchem-1239	51	5	curve	curve	NOUN
eurjchem-1239	51	6	leads	lead	VERB
eurjchem-1239	51	7	to	to	ADP
eurjchem-1239	51	8	the	the	DET
eurjchem-1239	51	9	following	following	ADJ
eurjchem-1239	51	10	conclusions	conclusion	NOUN
eurjchem-1239	51	11	;	;	PUNCT
eurjchem-1239	51	12	(	(	PUNCT
eurjchem-1239	51	13	a	a	X
eurjchem-1239	51	14	)	)	PUNCT
eurjchem-1239	51	15	a	a	DET
eurjchem-1239	51	16	singlet	singlet	NOUN
eurjchem-1239	51	17	(	(	PUNCT
eurjchem-1239	51	18	s	s	X
eurjchem-1239	51	19	)	)	PUNCT
eurjchem-1239	51	20	electronically	electronically	ADV
eurjchem-1239	51	21	configured	configure	VERB
eurjchem-1239	51	22	transition	transition	NOUN
eurjchem-1239	51	23	state	state	NOUN
eurjchem-1239	51	24	(	(	PUNCT
eurjchem-1239	51	25	ts	ts	NOUN
eurjchem-1239	51	26	)	)	PUNCT
eurjchem-1239	51	27	appears	appear	VERB
eurjchem-1239	51	28	at	at	ADP
eurjchem-1239	51	29	c1···c2	c1···c2	NOUN
eurjchem-1239	51	30	distance	distance	NOUN
eurjchem-1239	51	31	of	of	ADP
eurjchem-1239	51	32	approximately	approximately	ADV
eurjchem-1239	51	33	3.6	3.6	NUM
eurjchem-1239	51	34	å	å	NOUN
eurjchem-1239	51	35	;	;	PUNCT
eurjchem-1239	51	36	(	(	PUNCT
eurjchem-1239	51	37	b	b	X
eurjchem-1239	51	38	)	)	PUNCT
eurjchem-1239	51	39	the	the	DET
eurjchem-1239	51	40	singlet	singlet	NOUN
eurjchem-1239	51	41	(	(	PUNCT
eurjchem-1239	51	42	s	s	NOUN
eurjchem-1239	51	43	)	)	PUNCT
eurjchem-1239	51	44	reaction	reaction	NOUN
eurjchem-1239	51	45	product	product	NOUN
eurjchem-1239	51	46	is	be	AUX
eurjchem-1239	51	47	more	more	ADV
eurjchem-1239	51	48	stable	stable	ADJ
eurjchem-1239	51	49	than	than	ADP
eurjchem-1239	51	50	the	the	DET
eurjchem-1239	51	51	triplet	triplet	NOUN
eurjchem-1239	51	52	(	(	PUNCT
eurjchem-1239	51	53	t	t	NOUN
eurjchem-1239	51	54	)	)	PUNCT
eurjchem-1239	51	55	product	product	NOUN
eurjchem-1239	51	56	;	;	PUNCT
eurjchem-1239	51	57	(	(	PUNCT
eurjchem-1239	51	58	c	c	X
eurjchem-1239	51	59	)	)	PUNCT
eurjchem-1239	51	60	the	the	DET
eurjchem-1239	51	61	activation	activation	NOUN
eurjchem-1239	51	62	energy	energy	NOUN
eurjchem-1239	51	63	ea	ea	NOUN
eurjchem-1239	51	64	=	=	SYM
eurjchem-1239	51	65	192.428	192.428	NUM
eurjchem-1239	51	66	kcal	kcal	NOUN
eurjchem-1239	51	67	/	/	SYM
eurjchem-1239	51	68	mol	mol	PROPN
eurjchem-1239	51	69	and	and	CCONJ
eurjchem-1239	51	70	the	the	DET
eurjchem-1239	51	71	(	(	PUNCT
eurjchem-1239	51	72	s	s	NOUN
eurjchem-1239	51	73	)	)	PUNCT
eurjchem-1239	51	74	reaction	reaction	NOUN
eurjchem-1239	51	75	energy	energy	NOUN
eurjchem-1239	51	76	is	be	AUX
eurjchem-1239	51	77	73.484	73.484	NUM
eurjchem-1239	51	78	kcal	kcal	PROPN
eurjchem-1239	51	79	/	/	SYM
eurjchem-1239	51	80	mol	mol	PROPN
eurjchem-1239	51	81	.	.	PUNCT
eurjchem-1239	52	1	on	on	ADP
eurjchem-1239	52	2	departing	depart	VERB
eurjchem-1239	52	3	from	from	ADP
eurjchem-1239	52	4	the	the	DET
eurjchem-1239	52	5	ts	ts	NOUN
eurjchem-1239	52	6	,	,	PUNCT
eurjchem-1239	52	7	the	the	DET
eurjchem-1239	52	8	h3	h3	NOUN
eurjchem-1239	52	9	atom	atom	NOUN
eurjchem-1239	52	10	migrates	migrate	VERB
eurjchem-1239	52	11	from	from	ADP
eurjchem-1239	52	12	c3	c3	PROPN
eurjchem-1239	52	13	to	to	ADP
eurjchem-1239	52	14	c1	c1	PROPN
eurjchem-1239	52	15	forming	form	VERB
eurjchem-1239	52	16	an	an	DET
eurjchem-1239	52	17	exo‐methylene	exo‐methylene	NUM
eurjchem-1239	52	18	group	group	NOUN
eurjchem-1239	52	19	which	which	PRON
eurjchem-1239	52	20	seems	seem	VERB
eurjchem-1239	52	21	to	to	PART
eurjchem-1239	52	22	stabilize	stabilize	VERB
eurjchem-1239	52	23	the	the	DET
eurjchem-1239	52	24	(	(	PUNCT
eurjchem-1239	52	25	s	s	NOUN
eurjchem-1239	52	26	)	)	PUNCT
eurjchem-1239	52	27	reaction	reaction	NOUN
eurjchem-1239	52	28	product	product	NOUN
eurjchem-1239	52	29	.	.	PUNCT
eurjchem-1239	53	1	the	the	DET
eurjchem-1239	53	2	formed	form	VERB
eurjchem-1239	53	3	h2‐c≡c‐c3‐c3a	h2‐c≡c‐c3‐c3a	PROPN
eurjchem-1239	53	4	group	group	NOUN
eurjchem-1239	53	5	remains	remain	VERB
eurjchem-1239	53	6	in	in	ADP
eurjchem-1239	53	7	the	the	DET
eurjchem-1239	53	8	plane	plane	NOUN
eurjchem-1239	53	9	of	of	ADP
eurjchem-1239	53	10	the	the	DET
eurjchem-1239	53	11	molecule	molecule	NOUN
eurjchem-1239	53	12	,	,	PUNCT
eurjchem-1239	53	13	figure	figure	NOUN
eurjchem-1239	53	14	2	2	NUM
eurjchem-1239	53	15	.	.	PUNCT
eurjchem-1239	53	16	no	no	DET
eurjchem-1239	53	17	h	h	NOUN
eurjchem-1239	53	18	atom	atom	NOUN
eurjchem-1239	53	19	migration	migration	NOUN
eurjchem-1239	53	20	results	result	NOUN
eurjchem-1239	53	21	for	for	ADP
eurjchem-1239	53	22	the	the	DET
eurjchem-1239	53	23	(	(	PUNCT
eurjchem-1239	53	24	t	t	NOUN
eurjchem-1239	53	25	)	)	PUNCT
eurjchem-1239	53	26	reaction	reaction	NOUN
eurjchem-1239	53	27	route	route	NOUN
eurjchem-1239	53	28	.	.	PUNCT
eurjchem-1239	54	1	the	the	DET
eurjchem-1239	54	2	same	same	ADJ
eurjchem-1239	54	3	treatment	treatment	NOUN
eurjchem-1239	54	4	shows	show	VERB
eurjchem-1239	54	5	that	that	SCONJ
eurjchem-1239	54	6	at	at	ADP
eurjchem-1239	54	7	the	the	DET
eurjchem-1239	54	8	ts	ts	ADP
eurjchem-1239	54	9	the	the	DET
eurjchem-1239	54	10	atoms	atom	NOUN
eurjchem-1239	54	11	h1c1‐c10a	h1c1‐c10a	PRON
eurjchem-1239	54	12	are	be	AUX
eurjchem-1239	54	13	tilted	tilt	VERB
eurjchem-1239	54	14	out	out	ADP
eurjchem-1239	54	15	of	of	ADP
eurjchem-1239	54	16	the	the	DET
eurjchem-1239	54	17	plane	plane	NOUN
eurjchem-1239	54	18	of	of	ADP
eurjchem-1239	54	19	the	the	DET
eurjchem-1239	54	20	aromatic	aromatic	ADJ
eurjchem-1239	54	21	residue	residue	NOUN
eurjchem-1239	54	22	,	,	PUNCT
eurjchem-1239	54	23	whereas	whereas	SCONJ
eurjchem-1239	54	24	the	the	DET
eurjchem-1239	54	25	h3	h3	NOUN
eurjchem-1239	54	26	atom	atom	NOUN
eurjchem-1239	54	27	is	be	AUX
eurjchem-1239	54	28	moved	move	VERB
eurjchem-1239	54	29	out	out	ADP
eurjchem-1239	54	30	of	of	ADP
eurjchem-1239	54	31	the	the	DET
eurjchem-1239	54	32	plane	plane	NOUN
eurjchem-1239	54	33	but	but	CCONJ
eurjchem-1239	54	34	in	in	ADP
eurjchem-1239	54	35	the	the	DET
eurjchem-1239	54	36	opposite	opposite	ADJ
eurjchem-1239	54	37	direction	direction	NOUN
eurjchem-1239	54	38	.	.	PUNCT
eurjchem-1239	55	1	the	the	DET
eurjchem-1239	55	2	formation	formation	NOUN
eurjchem-1239	55	3	of	of	ADP
eurjchem-1239	55	4	an	an	DET
eurjchem-1239	55	5	acetylenic	acetylenic	ADJ
eurjchem-1239	55	6	(	(	PUNCT
eurjchem-1239	55	7	c2	c2	PROPN
eurjchem-1239	55	8	)	)	PUNCT
eurjchem-1239	55	9	atom	atom	NOUN
eurjchem-1239	55	10	due	due	ADP
eurjchem-1239	55	11	to	to	ADP
eurjchem-1239	55	12	this	this	DET
eurjchem-1239	55	13	reaction	reaction	NOUN
eurjchem-1239	55	14	is	be	AUX
eurjchem-1239	55	15	apparent	apparent	ADJ
eurjchem-1239	55	16	on	on	ADP
eurjchem-1239	55	17	studying	study	VERB
eurjchem-1239	55	18	the	the	DET
eurjchem-1239	55	19	variation	variation	NOUN
eurjchem-1239	55	20	of	of	ADP
eurjchem-1239	55	21	the	the	DET
eurjchem-1239	55	22	atomic	atomic	ADJ
eurjchem-1239	55	23	charges	charge	NOUN
eurjchem-1239	55	24	at	at	ADP
eurjchem-1239	55	25	c1	c1	PROPN
eurjchem-1239	55	26	and	and	CCONJ
eurjchem-1239	55	27	c2	c2	PROPN
eurjchem-1239	55	28	atoms	atom	NOUN
eurjchem-1239	55	29	along	along	ADP
eurjchem-1239	55	30	the	the	DET
eurjchem-1239	55	31	reaction	reaction	NOUN
eurjchem-1239	55	32	path	path	NOUN
eurjchem-1239	55	33	,	,	PUNCT
eurjchem-1239	55	34	figure	figure	VERB
eurjchem-1239	55	35	3	3	NUM
eurjchem-1239	55	36	.	.	PUNCT
eurjchem-1239	56	1	the	the	DET
eurjchem-1239	56	2	charges	charge	NOUN
eurjchem-1239	56	3	of	of	ADP
eurjchem-1239	56	4	the	the	DET
eurjchem-1239	56	5	two	two	NUM
eurjchem-1239	56	6	atoms	atom	NOUN
eurjchem-1239	56	7	at	at	ADP
eurjchem-1239	56	8	the	the	DET
eurjchem-1239	56	9	initial	initial	ADJ
eurjchem-1239	56	10	geometry	geometry	NOUN
eurjchem-1239	56	11	are	be	AUX
eurjchem-1239	56	12	c1(‐	c1(‐	PROPN
eurjchem-1239	56	13	0.10	0.10	NUM
eurjchem-1239	56	14	)	)	PUNCT
eurjchem-1239	56	15	and	and	CCONJ
eurjchem-1239	56	16	c2(‐0.12	c2(‐0.12	NOUN
eurjchem-1239	56	17	)	)	PUNCT
eurjchem-1239	56	18	.	.	PUNCT
eurjchem-1239	57	1	they	they	PRON
eurjchem-1239	57	2	deviate	deviate	VERB
eurjchem-1239	57	3	more	more	ADV
eurjchem-1239	57	4	from	from	ADP
eurjchem-1239	57	5	each	each	DET
eurjchem-1239	57	6	other	other	ADJ
eurjchem-1239	57	7	at	at	ADP
eurjchem-1239	57	8	longer	long	ADJ
eurjchem-1239	57	9	distances	distance	NOUN
eurjchem-1239	57	10	to	to	PART
eurjchem-1239	57	11	meet	meet	VERB
eurjchem-1239	57	12	again	again	ADV
eurjchem-1239	57	13	at	at	ADP
eurjchem-1239	57	14	the	the	DET
eurjchem-1239	57	15	ts	ts	NOUN
eurjchem-1239	57	16	,	,	PUNCT
eurjchem-1239	57	17	3.6	3.6	NUM
eurjchem-1239	57	18	å	å	NOUN
eurjchem-1239	57	19	.	.	PUNCT
eurjchem-1239	58	1	at	at	ADP
eurjchem-1239	58	2	the	the	DET
eurjchem-1239	58	3	reaction	reaction	NOUN
eurjchem-1239	58	4	product	product	NOUN
eurjchem-1239	58	5	,	,	PUNCT
eurjchem-1239	58	6	their	their	PRON
eurjchem-1239	58	7	values	value	NOUN
eurjchem-1239	58	8	are	be	AUX
eurjchem-1239	58	9	(	(	PUNCT
eurjchem-1239	58	10	c1	c1	PROPN
eurjchem-1239	58	11	,	,	PUNCT
eurjchem-1239	58	12	‐0.32	‐0.32	NUM
eurjchem-1239	58	13	and	and	CCONJ
eurjchem-1239	58	14	c2	c2	PROPN
eurjchem-1239	58	15	,	,	PUNCT
eurjchem-1239	58	16	‐0.58	‐0.58	PROPN
eurjchem-1239	58	17	)	)	PUNCT
eurjchem-1239	58	18	.	.	PUNCT
eurjchem-1239	59	1	the	the	DET
eurjchem-1239	59	2	bigger	big	ADJ
eurjchem-1239	59	3	charge	charge	NOUN
eurjchem-1239	59	4	at	at	ADP
eurjchem-1239	59	5	c2	c2	PROPN
eurjchem-1239	59	6	indicates	indicate	VERB
eurjchem-1239	59	7	the	the	DET
eurjchem-1239	59	8	formation	formation	NOUN
eurjchem-1239	59	9	of	of	ADP
eurjchem-1239	59	10	a	a	DET
eurjchem-1239	59	11	(	(	PUNCT
eurjchem-1239	59	12	more	more	ADJ
eurjchem-1239	59	13	electro‐	electro‐	NOUN
eurjchem-1239	59	14	negative	negative	ADJ
eurjchem-1239	59	15	)	)	PUNCT
eurjchem-1239	59	16	sp	sp	ADP
eurjchem-1239	59	17	hybridized	hybridize	VERB
eurjchem-1239	59	18	c	c	PROPN
eurjchem-1239	59	19	atom	atom	NOUN
eurjchem-1239	59	20	.	.	PUNCT
eurjchem-1239	60	1	3.2	3.2	NUM
eurjchem-1239	60	2	.	.	PUNCT
eurjchem-1239	60	3	cleavage	cleavage	NOUN
eurjchem-1239	60	4	of	of	ADP
eurjchem-1239	60	5	the	the	DET
eurjchem-1239	60	6	c3‐c3a	c3‐c3a	NOUN
eurjchem-1239	60	7	bond	bond	VERB
eurjchem-1239	60	8	the	the	DET
eurjchem-1239	60	9	cleavage	cleavage	NOUN
eurjchem-1239	60	10	of	of	ADP
eurjchem-1239	60	11	this	this	DET
eurjchem-1239	60	12	bond	bond	NOUN
eurjchem-1239	60	13	proceeds	proceed	VERB
eurjchem-1239	60	14	through	through	ADP
eurjchem-1239	60	15	a	a	DET
eurjchem-1239	60	16	coplanar	coplanar	ADJ
eurjchem-1239	60	17	transition	transition	NOUN
eurjchem-1239	60	18	state	state	NOUN
eurjchem-1239	60	19	at	at	ADP
eurjchem-1239	60	20	the	the	DET
eurjchem-1239	60	21	c3‐c3a	c3‐c3a	NOUN
eurjchem-1239	60	22	bond	bond	NOUN
eurjchem-1239	60	23	distance	distance	NOUN
eurjchem-1239	60	24	of	of	ADP
eurjchem-1239	60	25	4.1	4.1	NUM
eurjchem-1239	60	26	å	å	NOUN
eurjchem-1239	60	27	,	,	PUNCT
eurjchem-1239	60	28	figure	figure	NOUN
eurjchem-1239	60	29	4	4	NUM
eurjchem-1239	60	30	.	.	PUNCT
eurjchem-1239	61	1	the	the	DET
eurjchem-1239	61	2	final	final	ADJ
eurjchem-1239	61	3	singlet	singlet	NOUN
eurjchem-1239	61	4	configured	configure	VERB
eurjchem-1239	61	5	reaction	reaction	NOUN
eurjchem-1239	61	6	product	product	NOUN
eurjchem-1239	61	7	shows	show	VERB
eurjchem-1239	61	8	a	a	DET
eurjchem-1239	61	9	coplanar	coplanar	ADJ
eurjchem-1239	61	10	geometry	geometry	NOUN
eurjchem-1239	61	11	.	.	PUNCT
eurjchem-1239	62	1	the	the	DET
eurjchem-1239	62	2	reaction	reaction	NOUN
eurjchem-1239	62	3	includes	include	VERB
eurjchem-1239	62	4	h2	h2	NOUN
eurjchem-1239	62	5	migration	migration	NOUN
eurjchem-1239	62	6	from	from	ADP
eurjchem-1239	62	7	c2	c2	PROPN
eurjchem-1239	62	8	to	to	ADP
eurjchem-1239	62	9	c3a	c3a	PROPN
eurjchem-1239	62	10	forming	form	VERB
eurjchem-1239	62	11	a	a	DET
eurjchem-1239	62	12	ch2	ch2	NOUN
eurjchem-1239	62	13	group	group	NOUN
eurjchem-1239	62	14	.	.	PUNCT
eurjchem-1239	63	1	the	the	DET
eurjchem-1239	63	2	conjugated	conjugate	VERB
eurjchem-1239	63	3	hc3≡c2‐c1=	hc3≡c2‐c1=	NUM
eurjchem-1239	63	4	group	group	NOUN
eurjchem-1239	63	5	remains	remain	VERB
eurjchem-1239	63	6	coplanar	coplanar	ADJ
eurjchem-1239	63	7	relative	relative	ADJ
eurjchem-1239	63	8	to	to	ADP
eurjchem-1239	63	9	the	the	DET
eurjchem-1239	63	10	rest	rest	NOUN
eurjchem-1239	63	11	of	of	ADP
eurjchem-1239	63	12	the	the	DET
eurjchem-1239	63	13	molecule	molecule	NOUN
eurjchem-1239	63	14	.	.	PUNCT
eurjchem-1239	64	1	the	the	DET
eurjchem-1239	64	2	formation	formation	NOUN
eurjchem-1239	64	3	of	of	ADP
eurjchem-1239	64	4	the	the	DET
eurjchem-1239	64	5	acetylenic	acetylenic	ADJ
eurjchem-1239	64	6	bond	bond	NOUN
eurjchem-1239	64	7	is	be	AUX
eurjchem-1239	64	8	concluded	conclude	VERB
eurjchem-1239	64	9	on	on	ADP
eurjchem-1239	64	10	the	the	DET
eurjchem-1239	64	11	basis	basis	NOUN
eurjchem-1239	64	12	of	of	ADP
eurjchem-1239	64	13	the	the	DET
eurjchem-1239	64	14	calculated	calculate	VERB
eurjchem-1239	64	15	c3	c3	PROPN
eurjchem-1239	64	16	charge	charge	NOUN
eurjchem-1239	64	17	density	density	NOUN
eurjchem-1239	64	18	,	,	PUNCT
eurjchem-1239	64	19	figure	figure	NOUN
eurjchem-1239	64	20	5	5	NUM
eurjchem-1239	64	21	,	,	PUNCT
eurjchem-1239	64	22	and	and	CCONJ
eurjchem-1239	64	23	the	the	DET
eurjchem-1239	64	24	length	length	NOUN
eurjchem-1239	64	25	of	of	ADP
eurjchem-1239	64	26	the	the	DET
eurjchem-1239	64	27	c3‐c2	c3‐c2	ADJ
eurjchem-1239	64	28	bond	bond	NOUN
eurjchem-1239	64	29	(	(	PUNCT
eurjchem-1239	64	30	1.220	1.220	NUM
eurjchem-1239	64	31	å	å	NOUN
eurjchem-1239	64	32	)	)	PUNCT
eurjchem-1239	64	33	.	.	PUNCT
eurjchem-1239	65	1	al‐yassiry	al‐yassiry	NOUN
eurjchem-1239	65	2	and	and	CCONJ
eurjchem-1239	65	3	shanshal	shanshal	ADJ
eurjchem-1239	65	4	/	/	SYM
eurjchem-1239	65	5	european	european	ADJ
eurjchem-1239	65	6	journal	journal	PROPN
eurjchem-1239	65	7	of	of	ADP
eurjchem-1239	65	8	chemistry	chemistry	NOUN
eurjchem-1239	65	9	6	6	NUM
eurjchem-1239	65	10	(	(	PUNCT
eurjchem-1239	65	11	3	3	NUM
eurjchem-1239	65	12	)	)	PUNCT
eurjchem-1239	65	13	(	(	PUNCT
eurjchem-1239	65	14	2015	2015	NUM
eurjchem-1239	65	15	)	)	PUNCT
eurjchem-1239	65	16	261‐269	261‐269	PROPN
eurjchem-1239	65	17	263	263	NUM
eurjchem-1239	65	18	figure	figure	NOUN
eurjchem-1239	65	19	2	2	NUM
eurjchem-1239	65	20	.	.	PUNCT
eurjchem-1239	66	1	molecular	molecular	ADJ
eurjchem-1239	66	2	conformations	conformation	NOUN
eurjchem-1239	66	3	of	of	ADP
eurjchem-1239	66	4	pyrene	pyrene	NOUN
eurjchem-1239	66	5	molecule	molecule	NOUN
eurjchem-1239	66	6	due	due	ADP
eurjchem-1239	66	7	to	to	ADP
eurjchem-1239	66	8	c1‐c2	c1‐c2	PROPN
eurjchem-1239	66	9	bond	bond	NOUN
eurjchem-1239	66	10	cleavage	cleavage	NOUN
eurjchem-1239	66	11	reaction	reaction	NOUN
eurjchem-1239	66	12	,	,	PUNCT
eurjchem-1239	66	13	showing	show	VERB
eurjchem-1239	66	14	the	the	DET
eurjchem-1239	66	15	transition	transition	NOUN
eurjchem-1239	66	16	state	state	NOUN
eurjchem-1239	66	17	(	(	PUNCT
eurjchem-1239	66	18	t.s	t.s	PROPN
eurjchem-1239	66	19	.	.	PROPN
eurjchem-1239	66	20	)	)	PUNCT
eurjchem-1239	66	21	and	and	CCONJ
eurjchem-1239	66	22	the	the	DET
eurjchem-1239	66	23	singlet	singlet	NOUN
eurjchem-1239	66	24	and	and	CCONJ
eurjchem-1239	66	25	triplet	triplet	NOUN
eurjchem-1239	66	26	reaction	reaction	NOUN
eurjchem-1239	66	27	products	product	NOUN
eurjchem-1239	66	28	.	.	PUNCT
eurjchem-1239	67	1	figure	figure	VERB
eurjchem-1239	67	2	3	3	NUM
eurjchem-1239	67	3	.	.	PUNCT
eurjchem-1239	67	4	variation	variation	NOUN
eurjchem-1239	67	5	in	in	ADP
eurjchem-1239	67	6	atomic	atomic	ADJ
eurjchem-1239	67	7	charges	charge	NOUN
eurjchem-1239	67	8	for	for	ADP
eurjchem-1239	67	9	c1	c1	PROPN
eurjchem-1239	67	10	and	and	CCONJ
eurjchem-1239	67	11	c2	c2	PROPN
eurjchem-1239	67	12	atoms	atom	NOUN
eurjchem-1239	67	13	during	during	ADP
eurjchem-1239	67	14	(	(	PUNCT
eurjchem-1239	67	15	c1‐c2	c1‐c2	NOUN
eurjchem-1239	67	16	)	)	PUNCT
eurjchem-1239	67	17	bond	bond	NOUN
eurjchem-1239	67	18	breakage	breakage	NOUN
eurjchem-1239	67	19	in	in	ADP
eurjchem-1239	67	20	pyrene	pyrene	NOUN
eurjchem-1239	67	21	molecule	molecule	NOUN
eurjchem-1239	67	22	(	(	PUNCT
eurjchem-1239	67	23	singlet	singlet	ADJ
eurjchem-1239	67	24	state	state	NOUN
eurjchem-1239	67	25	)	)	PUNCT
eurjchem-1239	67	26	.	.	PUNCT
eurjchem-1239	68	1	figure	figure	VERB
eurjchem-1239	68	2	4	4	NUM
eurjchem-1239	68	3	.	.	PUNCT
eurjchem-1239	68	4	geometry	geometry	NOUN
eurjchem-1239	68	5	of	of	ADP
eurjchem-1239	68	6	the	the	DET
eurjchem-1239	68	7	transition	transition	NOUN
eurjchem-1239	68	8	state	state	NOUN
eurjchem-1239	68	9	,	,	PUNCT
eurjchem-1239	68	10	the	the	DET
eurjchem-1239	68	11	singlet	singlet	NOUN
eurjchem-1239	68	12	and	and	CCONJ
eurjchem-1239	68	13	the	the	DET
eurjchem-1239	68	14	triplet	triplet	NOUN
eurjchem-1239	68	15	final	final	ADJ
eurjchem-1239	68	16	products	product	NOUN
eurjchem-1239	68	17	of	of	ADP
eurjchem-1239	68	18	the	the	DET
eurjchem-1239	68	19	c3‐c3a	c3‐c3a	NOUN
eurjchem-1239	68	20	bond	bond	NOUN
eurjchem-1239	68	21	cleavage	cleavage	NOUN
eurjchem-1239	68	22	reaction	reaction	NOUN
eurjchem-1239	68	23	.	.	PUNCT
eurjchem-1239	69	1	264	264	NUM
eurjchem-1239	69	2	al‐yassiry	al‐yassiry	NOUN
eurjchem-1239	69	3	and	and	CCONJ
eurjchem-1239	69	4	shanshal	shanshal	ADJ
eurjchem-1239	69	5	/	/	SYM
eurjchem-1239	69	6	european	european	ADJ
eurjchem-1239	69	7	journal	journal	PROPN
eurjchem-1239	69	8	of	of	ADP
eurjchem-1239	69	9	chemistry	chemistry	NOUN
eurjchem-1239	69	10	6	6	NUM
eurjchem-1239	69	11	(	(	PUNCT
eurjchem-1239	69	12	3	3	NUM
eurjchem-1239	69	13	)	)	PUNCT
eurjchem-1239	69	14	(	(	PUNCT
eurjchem-1239	69	15	2015	2015	NUM
eurjchem-1239	69	16	)	)	PUNCT
eurjchem-1239	70	1	261‐269	261‐269	PROPN
eurjchem-1239	70	2	figure	figure	NOUN
eurjchem-1239	70	3	5	5	NUM
eurjchem-1239	70	4	.	.	PUNCT
eurjchem-1239	70	5	variation	variation	NOUN
eurjchem-1239	70	6	in	in	ADP
eurjchem-1239	70	7	atomic	atomic	ADJ
eurjchem-1239	70	8	charges	charge	NOUN
eurjchem-1239	70	9	for	for	ADP
eurjchem-1239	70	10	c3	c3	PROPN
eurjchem-1239	70	11	and	and	CCONJ
eurjchem-1239	70	12	c3a	c3a	PROPN
eurjchem-1239	70	13	atoms	atom	NOUN
eurjchem-1239	70	14	during	during	ADP
eurjchem-1239	70	15	(	(	PUNCT
eurjchem-1239	70	16	c3‐c3a	c3‐c3a	NOUN
eurjchem-1239	70	17	)	)	PUNCT
eurjchem-1239	70	18	bond	bond	NOUN
eurjchem-1239	70	19	breakage	breakage	NOUN
eurjchem-1239	70	20	in	in	ADP
eurjchem-1239	70	21	pyrene	pyrene	NOUN
eurjchem-1239	70	22	molecule	molecule	NOUN
eurjchem-1239	70	23	(	(	PUNCT
eurjchem-1239	70	24	singlet	singlet	ADJ
eurjchem-1239	70	25	state	state	NOUN
eurjchem-1239	70	26	)	)	PUNCT
eurjchem-1239	70	27	.	.	PUNCT
eurjchem-1239	71	1	figure	figure	VERB
eurjchem-1239	71	2	6	6	NUM
eurjchem-1239	71	3	.	.	PUNCT
eurjchem-1239	71	4	geometry	geometry	NOUN
eurjchem-1239	71	5	of	of	ADP
eurjchem-1239	71	6	the	the	DET
eurjchem-1239	71	7	transition	transition	NOUN
eurjchem-1239	71	8	state	state	NOUN
eurjchem-1239	71	9	,	,	PUNCT
eurjchem-1239	71	10	the	the	DET
eurjchem-1239	71	11	singlet	singlet	NOUN
eurjchem-1239	71	12	and	and	CCONJ
eurjchem-1239	71	13	the	the	DET
eurjchem-1239	71	14	triplet	triplet	NOUN
eurjchem-1239	71	15	final	final	ADJ
eurjchem-1239	71	16	products	product	NOUN
eurjchem-1239	71	17	of	of	ADP
eurjchem-1239	71	18	the	the	DET
eurjchem-1239	71	19	c3a‐c4	c3a‐c4	PROPN
eurjchem-1239	71	20	bond	bond	NOUN
eurjchem-1239	71	21	cleavage	cleavage	NOUN
eurjchem-1239	71	22	reaction	reaction	NOUN
eurjchem-1239	71	23	in	in	ADP
eurjchem-1239	71	24	pyrene	pyrene	NOUN
eurjchem-1239	71	25	molecule	molecule	NOUN
eurjchem-1239	71	26	.	.	PUNCT
eurjchem-1239	72	1	no	no	DET
eurjchem-1239	72	2	h	h	NOUN
eurjchem-1239	72	3	atom	atom	NOUN
eurjchem-1239	72	4	migration	migration	NOUN
eurjchem-1239	72	5	results	result	NOUN
eurjchem-1239	72	6	from	from	ADP
eurjchem-1239	72	7	the	the	DET
eurjchem-1239	72	8	treatment	treatment	NOUN
eurjchem-1239	72	9	for	for	ADP
eurjchem-1239	72	10	the	the	DET
eurjchem-1239	72	11	(	(	PUNCT
eurjchem-1239	72	12	t	t	NOUN
eurjchem-1239	72	13	)	)	PUNCT
eurjchem-1239	72	14	configured	configure	VERB
eurjchem-1239	72	15	reaction	reaction	NOUN
eurjchem-1239	72	16	.	.	PUNCT
eurjchem-1239	73	1	the	the	DET
eurjchem-1239	73	2	calculated	calculate	VERB
eurjchem-1239	73	3	energies	energy	NOUN
eurjchem-1239	73	4	for	for	ADP
eurjchem-1239	73	5	the	the	DET
eurjchem-1239	73	6	reaction	reaction	NOUN
eurjchem-1239	73	7	are	be	AUX
eurjchem-1239	73	8	;	;	PUNCT
eurjchem-1239	73	9	ea(s	ea(s	X
eurjchem-1239	73	10	)	)	PUNCT
eurjchem-1239	73	11	=	=	SYM
eurjchem-1239	73	12	201.125	201.125	NUM
eurjchem-1239	73	13	kcal	kcal	NOUN
eurjchem-1239	73	14	/	/	SYM
eurjchem-1239	73	15	mol	mol	NOUN
eurjchem-1239	73	16	,	,	PUNCT
eurjchem-1239	73	17	er(s	er(s	NUM
eurjchem-1239	73	18	)	)	PUNCT
eurjchem-1239	73	19	=	=	SYM
eurjchem-1239	73	20	70.383	70.383	NUM
eurjchem-1239	73	21	kcal	kcal	NOUN
eurjchem-1239	73	22	/	/	SYM
eurjchem-1239	73	23	mol	mol	PROPN
eurjchem-1239	73	24	and	and	CCONJ
eurjchem-1239	73	25	er(t	er(t	NOUN
eurjchem-1239	73	26	)	)	PUNCT
eurjchem-1239	73	27	=	=	SYM
eurjchem-1239	74	1	144.308	144.308	NUM
eurjchem-1239	74	2	kcal	kcal	NOUN
eurjchem-1239	74	3	/	/	SYM
eurjchem-1239	74	4	mol	mol	PROPN
eurjchem-1239	74	5	.	.	PROPN
eurjchem-1239	74	6	figure	figure	NOUN
eurjchem-1239	74	7	5	5	NUM
eurjchem-1239	74	8	shows	show	VERB
eurjchem-1239	74	9	the	the	DET
eurjchem-1239	74	10	variation	variation	NOUN
eurjchem-1239	74	11	in	in	ADP
eurjchem-1239	74	12	the	the	DET
eurjchem-1239	74	13	atomic	atomic	ADJ
eurjchem-1239	74	14	charges	charge	NOUN
eurjchem-1239	74	15	of	of	ADP
eurjchem-1239	74	16	c3	c3	PROPN
eurjchem-1239	74	17	and	and	CCONJ
eurjchem-1239	74	18	c3a	c3a	PROPN
eurjchem-1239	74	19	atoms	atom	NOUN
eurjchem-1239	74	20	along	along	ADP
eurjchem-1239	74	21	the	the	DET
eurjchem-1239	74	22	c3‐c3a	c3‐c3a	NOUN
eurjchem-1239	74	23	bond	bond	NOUN
eurjchem-1239	74	24	cleavage	cleavage	NOUN
eurjchem-1239	74	25	reaction	reaction	NOUN
eurjchem-1239	74	26	path	path	NOUN
eurjchem-1239	74	27	.	.	PUNCT
eurjchem-1239	75	1	3.3	3.3	NUM
eurjchem-1239	75	2	.	.	PUNCT
eurjchem-1239	75	3	cleavage	cleavage	NOUN
eurjchem-1239	75	4	of	of	ADP
eurjchem-1239	75	5	the	the	DET
eurjchem-1239	75	6	c3a‐c4	c3a‐c4	PROPN
eurjchem-1239	75	7	bond	bond	NOUN
eurjchem-1239	75	8	according	accord	VERB
eurjchem-1239	75	9	to	to	ADP
eurjchem-1239	75	10	the	the	DET
eurjchem-1239	75	11	dft	dft	PROPN
eurjchem-1239	75	12	study	study	NOUN
eurjchem-1239	75	13	carried	carry	VERB
eurjchem-1239	75	14	out	out	ADP
eurjchem-1239	75	15	for	for	ADP
eurjchem-1239	75	16	this	this	DET
eurjchem-1239	75	17	reaction	reaction	NOUN
eurjchem-1239	75	18	,	,	PUNCT
eurjchem-1239	75	19	the	the	DET
eurjchem-1239	75	20	bond	bond	NOUN
eurjchem-1239	75	21	cleavage	cleavage	NOUN
eurjchem-1239	75	22	proceeds	proceed	NOUN
eurjchem-1239	75	23	via	via	ADP
eurjchem-1239	75	24	a	a	DET
eurjchem-1239	75	25	(	(	PUNCT
eurjchem-1239	75	26	s	s	NOUN
eurjchem-1239	75	27	)	)	PUNCT
eurjchem-1239	75	28	ts	ts	ADV
eurjchem-1239	75	29	at	at	ADP
eurjchem-1239	75	30	a	a	DET
eurjchem-1239	75	31	c‐c	c‐c	NUM
eurjchem-1239	75	32	distance	distance	NOUN
eurjchem-1239	75	33	3.5	3.5	NUM
eurjchem-1239	75	34	å	å	NOUN
eurjchem-1239	75	35	,	,	PUNCT
eurjchem-1239	75	36	figure	figure	VERB
eurjchem-1239	75	37	6	6	NUM
eurjchem-1239	75	38	.	.	PUNCT
eurjchem-1239	76	1	the	the	DET
eurjchem-1239	76	2	final	final	ADJ
eurjchem-1239	76	3	reaction	reaction	NOUN
eurjchem-1239	76	4	product	product	NOUN
eurjchem-1239	76	5	possesses	possess	VERB
eurjchem-1239	76	6	an	an	DET
eurjchem-1239	76	7	(	(	PUNCT
eurjchem-1239	76	8	s	s	NOUN
eurjchem-1239	76	9	)	)	PUNCT
eurjchem-1239	76	10	electron	electron	NOUN
eurjchem-1239	76	11	configuration	configuration	NOUN
eurjchem-1239	76	12	too	too	ADV
eurjchem-1239	76	13	.	.	PUNCT
eurjchem-1239	77	1	it	it	PRON
eurjchem-1239	77	2	falls	fall	VERB
eurjchem-1239	77	3	energetically	energetically	ADV
eurjchem-1239	77	4	lower	low	ADJ
eurjchem-1239	77	5	than	than	ADP
eurjchem-1239	77	6	the	the	DET
eurjchem-1239	77	7	triplet	triplet	NOUN
eurjchem-1239	77	8	final	final	ADJ
eurjchem-1239	77	9	state	state	NOUN
eurjchem-1239	77	10	.	.	PUNCT
eurjchem-1239	78	1	the	the	DET
eurjchem-1239	78	2	calculated	calculate	VERB
eurjchem-1239	78	3	energy	energy	NOUN
eurjchem-1239	78	4	values	value	NOUN
eurjchem-1239	78	5	for	for	ADP
eurjchem-1239	78	6	the	the	DET
eurjchem-1239	78	7	reaction	reaction	NOUN
eurjchem-1239	78	8	are	be	AUX
eurjchem-1239	78	9	;	;	PUNCT
eurjchem-1239	78	10	ea	ea	X
eurjchem-1239	78	11	=	=	SYM
eurjchem-1239	78	12	173.615	173.615	NUM
eurjchem-1239	78	13	kcal	kcal	NOUN
eurjchem-1239	78	14	/	/	SYM
eurjchem-1239	78	15	mol	mol	NOUN
eurjchem-1239	78	16	,	,	PUNCT
eurjchem-1239	78	17	er(s	er(s	NUM
eurjchem-1239	78	18	)	)	PUNCT
eurjchem-1239	78	19	=	=	PUNCT
eurjchem-1239	79	1	56.497	56.497	NUM
eurjchem-1239	79	2	kcal	kcal	NOUN
eurjchem-1239	79	3	/	/	SYM
eurjchem-1239	79	4	mol	mol	PROPN
eurjchem-1239	79	5	and	and	CCONJ
eurjchem-1239	79	6	er(t	er(t	NOUN
eurjchem-1239	79	7	)	)	PUNCT
eurjchem-1239	79	8	=	=	SYM
eurjchem-1239	79	9	131.648	131.648	NUM
eurjchem-1239	79	10	kcal	kcal	PROPN
eurjchem-1239	79	11	/	/	SYM
eurjchem-1239	79	12	mol	mol	PROPN
eurjchem-1239	79	13	.	.	PROPN
eurjchem-1239	79	14	figure	figure	NOUN
eurjchem-1239	79	15	6	6	NUM
eurjchem-1239	79	16	shows	show	VERB
eurjchem-1239	79	17	that	that	SCONJ
eurjchem-1239	79	18	all	all	DET
eurjchem-1239	79	19	three	three	NUM
eurjchem-1239	79	20	reaction	reaction	NOUN
eurjchem-1239	79	21	species	specie	NOUN
eurjchem-1239	79	22	possess	possess	VERB
eurjchem-1239	79	23	coplanar	coplanar	ADJ
eurjchem-1239	79	24	conformations	conformation	NOUN
eurjchem-1239	79	25	.	.	PUNCT
eurjchem-1239	80	1	the	the	DET
eurjchem-1239	80	2	stable	stable	ADJ
eurjchem-1239	80	3	final	final	ADJ
eurjchem-1239	80	4	(	(	PUNCT
eurjchem-1239	80	5	s	s	NOUN
eurjchem-1239	80	6	)	)	PUNCT
eurjchem-1239	80	7	product	product	NOUN
eurjchem-1239	80	8	is	be	AUX
eurjchem-1239	80	9	formed	form	VERB
eurjchem-1239	80	10	via	via	ADP
eurjchem-1239	80	11	h	h	PROPN
eurjchem-1239	80	12	atom	atom	NOUN
eurjchem-1239	80	13	migration	migration	NOUN
eurjchem-1239	80	14	from	from	ADP
eurjchem-1239	80	15	c5	c5	PROPN
eurjchem-1239	80	16	to	to	ADP
eurjchem-1239	80	17	c3a	c3a	PROPN
eurjchem-1239	80	18	.	.	PUNCT
eurjchem-1239	81	1	no	no	DET
eurjchem-1239	81	2	such	such	ADJ
eurjchem-1239	81	3	h	h	NOUN
eurjchem-1239	81	4	migration	migration	NOUN
eurjchem-1239	81	5	results	result	NOUN
eurjchem-1239	81	6	for	for	ADP
eurjchem-1239	81	7	the	the	DET
eurjchem-1239	81	8	(	(	PUNCT
eurjchem-1239	81	9	t	t	NOUN
eurjchem-1239	81	10	)	)	PUNCT
eurjchem-1239	81	11	final	final	ADJ
eurjchem-1239	81	12	product	product	NOUN
eurjchem-1239	81	13	.	.	PUNCT
eurjchem-1239	82	1	the	the	DET
eurjchem-1239	82	2	h	h	NOUN
eurjchem-1239	82	3	migration	migration	NOUN
eurjchem-1239	82	4	forms	form	VERB
eurjchem-1239	82	5	a	a	DET
eurjchem-1239	82	6	5a‐acetinyl‐	5a‐acetinyl‐	NUM
eurjchem-1239	82	7	derivative	derivative	NOUN
eurjchem-1239	82	8	of	of	ADP
eurjchem-1239	82	9	phenanthrene	phenanthrene	NOUN
eurjchem-1239	82	10	.	.	PUNCT
eurjchem-1239	83	1	figure	figure	NOUN
eurjchem-1239	83	2	7	7	NUM
eurjchem-1239	83	3	shows	show	VERB
eurjchem-1239	83	4	the	the	DET
eurjchem-1239	83	5	variation	variation	NOUN
eurjchem-1239	83	6	of	of	ADP
eurjchem-1239	83	7	the	the	DET
eurjchem-1239	83	8	calculated	calculated	ADJ
eurjchem-1239	83	9	atomic	atomic	ADJ
eurjchem-1239	83	10	charges	charge	NOUN
eurjchem-1239	83	11	for	for	ADP
eurjchem-1239	83	12	atoms	atom	NOUN
eurjchem-1239	83	13	c3a	c3a	NOUN
eurjchem-1239	83	14	and	and	CCONJ
eurjchem-1239	83	15	c4	c4	NOUN
eurjchem-1239	83	16	.	.	PUNCT
eurjchem-1239	84	1	a	a	DET
eurjchem-1239	84	2	study	study	NOUN
eurjchem-1239	84	3	of	of	ADP
eurjchem-1239	84	4	the	the	DET
eurjchem-1239	84	5	graphs	graph	NOUN
eurjchem-1239	84	6	reveals	reveal	VERB
eurjchem-1239	84	7	that	that	SCONJ
eurjchem-1239	84	8	the	the	DET
eurjchem-1239	84	9	charges	charge	NOUN
eurjchem-1239	84	10	of	of	ADP
eurjchem-1239	84	11	both	both	DET
eurjchem-1239	84	12	atoms	atom	NOUN
eurjchem-1239	84	13	approach	approach	VERB
eurjchem-1239	84	14	each	each	DET
eurjchem-1239	84	15	other	other	ADJ
eurjchem-1239	84	16	at	at	ADP
eurjchem-1239	84	17	the	the	DET
eurjchem-1239	84	18	transition	transition	NOUN
eurjchem-1239	84	19	state	state	NOUN
eurjchem-1239	84	20	and	and	CCONJ
eurjchem-1239	84	21	depart	depart	NOUN
eurjchem-1239	84	22	at	at	ADP
eurjchem-1239	84	23	the	the	DET
eurjchem-1239	84	24	(	(	PUNCT
eurjchem-1239	84	25	s	s	NOUN
eurjchem-1239	84	26	)	)	PUNCT
eurjchem-1239	84	27	final	final	ADJ
eurjchem-1239	84	28	product	product	NOUN
eurjchem-1239	84	29	.	.	PUNCT
eurjchem-1239	85	1	the	the	DET
eurjchem-1239	85	2	value	value	NOUN
eurjchem-1239	85	3	of	of	ADP
eurjchem-1239	85	4	the	the	DET
eurjchem-1239	85	5	(	(	PUNCT
eurjchem-1239	85	6	negative	negative	ADJ
eurjchem-1239	85	7	)	)	PUNCT
eurjchem-1239	85	8	charge	charge	NOUN
eurjchem-1239	85	9	at	at	ADP
eurjchem-1239	85	10	c4	c4	NOUN
eurjchem-1239	85	11	is	be	AUX
eurjchem-1239	85	12	higher	high	ADJ
eurjchem-1239	85	13	than	than	ADP
eurjchem-1239	85	14	at	at	ADP
eurjchem-1239	85	15	c3a	c3a	X
eurjchem-1239	85	16	.	.	PUNCT
eurjchem-1239	86	1	at	at	ADP
eurjchem-1239	86	2	the	the	DET
eurjchem-1239	86	3	(	(	PUNCT
eurjchem-1239	86	4	s	s	NOUN
eurjchem-1239	86	5	)	)	PUNCT
eurjchem-1239	86	6	final	final	ADJ
eurjchem-1239	86	7	product	product	NOUN
eurjchem-1239	86	8	the	the	DET
eurjchem-1239	86	9	c4‐c5	c4‐c5	ADJ
eurjchem-1239	86	10	bond	bond	NOUN
eurjchem-1239	86	11	length	length	NOUN
eurjchem-1239	86	12	is	be	AUX
eurjchem-1239	86	13	1.218	1.218	NUM
eurjchem-1239	86	14	å	å	NOUN
eurjchem-1239	86	15	,	,	PUNCT
eurjchem-1239	86	16	indicating	indicate	VERB
eurjchem-1239	86	17	the	the	DET
eurjchem-1239	86	18	acetylenic	acetylenic	ADJ
eurjchem-1239	86	19	bond	bond	NOUN
eurjchem-1239	86	20	nature	nature	NOUN
eurjchem-1239	86	21	.	.	PUNCT
eurjchem-1239	87	1	3.4	3.4	NUM
eurjchem-1239	87	2	.	.	PUNCT
eurjchem-1239	87	3	cleavage	cleavage	NOUN
eurjchem-1239	87	4	of	of	ADP
eurjchem-1239	87	5	c3a‐c10b	c3a‐c10b	PUNCT
eurjchem-1239	87	6	bond	bond	VERB
eurjchem-1239	87	7	the	the	DET
eurjchem-1239	87	8	cleavage	cleavage	NOUN
eurjchem-1239	87	9	of	of	ADP
eurjchem-1239	87	10	this	this	DET
eurjchem-1239	87	11	central	central	ADJ
eurjchem-1239	87	12	bond	bond	NOUN
eurjchem-1239	87	13	is	be	AUX
eurjchem-1239	87	14	expected	expect	VERB
eurjchem-1239	87	15	to	to	PART
eurjchem-1239	87	16	proceed	proceed	VERB
eurjchem-1239	87	17	under	under	ADP
eurjchem-1239	87	18	considerable	considerable	ADJ
eurjchem-1239	87	19	strain	strain	NOUN
eurjchem-1239	87	20	.	.	PUNCT
eurjchem-1239	88	1	in	in	ADP
eurjchem-1239	88	2	fact	fact	NOUN
eurjchem-1239	88	3	the	the	DET
eurjchem-1239	88	4	potential	potential	ADJ
eurjchem-1239	88	5	energy	energy	NOUN
eurjchem-1239	88	6	curve	curve	NOUN
eurjchem-1239	88	7	for	for	ADP
eurjchem-1239	88	8	both	both	DET
eurjchem-1239	88	9	electron	electron	NOUN
eurjchem-1239	88	10	configurations	configuration	NOUN
eurjchem-1239	88	11	,	,	PUNCT
eurjchem-1239	88	12	(	(	PUNCT
eurjchem-1239	88	13	s	s	X
eurjchem-1239	88	14	)	)	PUNCT
eurjchem-1239	88	15	and	and	CCONJ
eurjchem-1239	88	16	(	(	PUNCT
eurjchem-1239	88	17	t	t	NOUN
eurjchem-1239	88	18	)	)	PUNCT
eurjchem-1239	88	19	exhibit	exhibit	VERB
eurjchem-1239	88	20	narrow	narrow	ADJ
eurjchem-1239	88	21	and	and	CCONJ
eurjchem-1239	88	22	sharp	sharp	ADJ
eurjchem-1239	88	23	minima	minima	NOUN
eurjchem-1239	88	24	followed	follow	VERB
eurjchem-1239	88	25	by	by	ADP
eurjchem-1239	88	26	rapid	rapid	ADJ
eurjchem-1239	88	27	elevation	elevation	NOUN
eurjchem-1239	88	28	of	of	ADP
eurjchem-1239	88	29	the	the	DET
eurjchem-1239	88	30	total	total	ADJ
eurjchem-1239	88	31	molecular	molecular	ADJ
eurjchem-1239	88	32	energy	energy	NOUN
eurjchem-1239	88	33	,	,	PUNCT
eurjchem-1239	88	34	figure	figure	NOUN
eurjchem-1239	88	35	8	8	NUM
eurjchem-1239	88	36	.	.	PUNCT
eurjchem-1239	89	1	the	the	DET
eurjchem-1239	89	2	resulting	result	VERB
eurjchem-1239	89	3	(	(	PUNCT
eurjchem-1239	89	4	t	t	NOUN
eurjchem-1239	89	5	)	)	PUNCT
eurjchem-1239	89	6	product	product	NOUN
eurjchem-1239	89	7	is	be	AUX
eurjchem-1239	89	8	more	more	ADV
eurjchem-1239	89	9	stable	stable	ADJ
eurjchem-1239	89	10	than	than	ADP
eurjchem-1239	89	11	the	the	DET
eurjchem-1239	89	12	(	(	PUNCT
eurjchem-1239	89	13	s	s	NOUN
eurjchem-1239	89	14	)	)	PUNCT
eurjchem-1239	89	15	product	product	NOUN
eurjchem-1239	89	16	.	.	PUNCT
eurjchem-1239	90	1	the	the	DET
eurjchem-1239	90	2	calculated	calculated	ADJ
eurjchem-1239	90	3	ea	ea	NOUN
eurjchem-1239	90	4	=	=	SYM
eurjchem-1239	90	5	206.523	206.523	NUM
eurjchem-1239	90	6	kcal	kcal	NOUN
eurjchem-1239	90	7	/	/	SYM
eurjchem-1239	90	8	mol	mol	PROPN
eurjchem-1239	90	9	,	,	PUNCT
eurjchem-1239	90	10	er	er	INTJ
eurjchem-1239	90	11	(	(	PUNCT
eurjchem-1239	90	12	t	t	NOUN
eurjchem-1239	90	13	)	)	PUNCT
eurjchem-1239	90	14	is	be	AUX
eurjchem-1239	90	15	184.788	184.788	NUM
eurjchem-1239	90	16	kcal	kcal	NOUN
eurjchem-1239	90	17	/	/	SYM
eurjchem-1239	90	18	mol	mol	NOUN
eurjchem-1239	90	19	and	and	CCONJ
eurjchem-1239	90	20	er(s	er(s	NUM
eurjchem-1239	90	21	)	)	PUNCT
eurjchem-1239	91	1	=	=	PUNCT
eurjchem-1239	91	2	194.975	194.975	NUM
eurjchem-1239	91	3	kcal	kcal	NOUN
eurjchem-1239	91	4	/	/	SYM
eurjchem-1239	91	5	mol	mol	PROPN
eurjchem-1239	91	6	.	.	PUNCT
eurjchem-1239	92	1	both	both	PRON
eurjchem-1239	92	2	ts	ts	ADP
eurjchem-1239	92	3	and	and	CCONJ
eurjchem-1239	92	4	(	(	PUNCT
eurjchem-1239	92	5	t	t	NOUN
eurjchem-1239	92	6	)	)	PUNCT
eurjchem-1239	92	7	final	final	ADJ
eurjchem-1239	92	8	product	product	NOUN
eurjchem-1239	92	9	are	be	AUX
eurjchem-1239	92	10	calculated	calculate	VERB
eurjchem-1239	92	11	to	to	PART
eurjchem-1239	92	12	be	be	AUX
eurjchem-1239	92	13	coplanar	coplanar	ADJ
eurjchem-1239	92	14	,	,	PUNCT
eurjchem-1239	92	15	figure	figure	NOUN
eurjchem-1239	92	16	9	9	NUM
eurjchem-1239	92	17	.	.	PUNCT
eurjchem-1239	93	1	for	for	ADP
eurjchem-1239	93	2	all	all	DET
eurjchem-1239	93	3	3	3	NUM
eurjchem-1239	93	4	species	specie	NOUN
eurjchem-1239	93	5	,	,	PUNCT
eurjchem-1239	93	6	the	the	DET
eurjchem-1239	93	7	ts	ts	ADJ
eurjchem-1239	93	8	and	and	CCONJ
eurjchem-1239	93	9	final	final	ADJ
eurjchem-1239	93	10	products	product	NOUN
eurjchem-1239	93	11	,	,	PUNCT
eurjchem-1239	93	12	the	the	DET
eurjchem-1239	93	13	(	(	PUNCT
eurjchem-1239	93	14	4n+2	4n+2	PROPN
eurjchem-1239	93	15	)	)	PUNCT
eurjchem-1239	93	16	electron	electron	NOUN
eurjchem-1239	93	17	rule	rule	NOUN
eurjchem-1239	93	18	is	be	AUX
eurjchem-1239	93	19	satisfied	satisfied	ADJ
eurjchem-1239	93	20	.	.	PUNCT
eurjchem-1239	94	1	as	as	ADP
eurjchem-1239	94	2	for	for	ADP
eurjchem-1239	94	3	the	the	DET
eurjchem-1239	94	4	atomic	atomic	ADJ
eurjchem-1239	94	5	charges	charge	NOUN
eurjchem-1239	94	6	for	for	ADP
eurjchem-1239	94	7	both	both	CCONJ
eurjchem-1239	94	8	c3a	c3a	X
eurjchem-1239	94	9	and	and	CCONJ
eurjchem-1239	94	10	c10b	c10b	ADP
eurjchem-1239	94	11	atoms	atom	NOUN
eurjchem-1239	94	12	,	,	PUNCT
eurjchem-1239	94	13	they	they	PRON
eurjchem-1239	94	14	have	have	VERB
eurjchem-1239	94	15	equal	equal	ADJ
eurjchem-1239	94	16	values	value	NOUN
eurjchem-1239	94	17	at	at	ADP
eurjchem-1239	94	18	the	the	DET
eurjchem-1239	94	19	initial	initial	ADJ
eurjchem-1239	94	20	geometry	geometry	NOUN
eurjchem-1239	94	21	of	of	ADP
eurjchem-1239	94	22	the	the	DET
eurjchem-1239	94	23	molecule	molecule	NOUN
eurjchem-1239	94	24	and	and	CCONJ
eurjchem-1239	94	25	differ	differ	VERB
eurjchem-1239	94	26	along	along	ADP
eurjchem-1239	94	27	the	the	DET
eurjchem-1239	94	28	reaction	reaction	NOUN
eurjchem-1239	94	29	path	path	NOUN
eurjchem-1239	94	30	to	to	PART
eurjchem-1239	94	31	meet	meet	VERB
eurjchem-1239	94	32	at	at	ADP
eurjchem-1239	94	33	a	a	DET
eurjchem-1239	94	34	common	common	ADJ
eurjchem-1239	94	35	value	value	NOUN
eurjchem-1239	94	36	at	at	ADP
eurjchem-1239	94	37	r	r	NOUN
eurjchem-1239	94	38	=	=	SYM
eurjchem-1239	94	39	3.6	3.6	NUM
eurjchem-1239	94	40	å	å	NOUN
eurjchem-1239	94	41	,	,	PUNCT
eurjchem-1239	94	42	figure	figure	NOUN
eurjchem-1239	94	43	10	10	NUM
eurjchem-1239	94	44	.	.	PUNCT
eurjchem-1239	94	45	al‐yassiry	al‐yassiry	NOUN
eurjchem-1239	94	46	and	and	CCONJ
eurjchem-1239	94	47	shanshal	shanshal	ADJ
eurjchem-1239	94	48	/	/	SYM
eurjchem-1239	94	49	european	european	ADJ
eurjchem-1239	94	50	journal	journal	PROPN
eurjchem-1239	94	51	of	of	ADP
eurjchem-1239	94	52	chemistry	chemistry	NOUN
eurjchem-1239	94	53	6	6	NUM
eurjchem-1239	94	54	(	(	PUNCT
eurjchem-1239	94	55	3	3	NUM
eurjchem-1239	94	56	)	)	PUNCT
eurjchem-1239	94	57	(	(	PUNCT
eurjchem-1239	94	58	2015	2015	NUM
eurjchem-1239	94	59	)	)	PUNCT
eurjchem-1239	94	60	261‐269	261‐269	PROPN
eurjchem-1239	94	61	265	265	NUM
eurjchem-1239	94	62	figure	figure	NOUN
eurjchem-1239	94	63	7	7	NUM
eurjchem-1239	94	64	.	.	PUNCT
eurjchem-1239	94	65	variation	variation	NOUN
eurjchem-1239	94	66	in	in	ADP
eurjchem-1239	94	67	atomic	atomic	ADJ
eurjchem-1239	94	68	charges	charge	NOUN
eurjchem-1239	94	69	for	for	ADP
eurjchem-1239	94	70	c3a	c3a	NOUN
eurjchem-1239	94	71	and	and	CCONJ
eurjchem-1239	94	72	c4	c4	NOUN
eurjchem-1239	94	73	atoms	atom	NOUN
eurjchem-1239	94	74	during	during	ADP
eurjchem-1239	94	75	(	(	PUNCT
eurjchem-1239	94	76	c3a‐c4	c3a‐c4	NOUN
eurjchem-1239	94	77	)	)	PUNCT
eurjchem-1239	94	78	bond	bond	NOUN
eurjchem-1239	94	79	breakage	breakage	NOUN
eurjchem-1239	94	80	in	in	ADP
eurjchem-1239	94	81	pyrene	pyrene	NOUN
eurjchem-1239	94	82	molecule	molecule	NOUN
eurjchem-1239	94	83	(	(	PUNCT
eurjchem-1239	94	84	singlet	singlet	ADJ
eurjchem-1239	94	85	state	state	NOUN
eurjchem-1239	94	86	)	)	PUNCT
eurjchem-1239	94	87	.	.	PUNCT
eurjchem-1239	95	1	figure	figure	VERB
eurjchem-1239	95	2	8	8	NUM
eurjchem-1239	95	3	.	.	PUNCT
eurjchem-1239	96	1	potential	potential	ADJ
eurjchem-1239	96	2	energy	energy	NOUN
eurjchem-1239	96	3	curve	curve	NOUN
eurjchem-1239	96	4	for	for	ADP
eurjchem-1239	96	5	(	(	PUNCT
eurjchem-1239	96	6	c3a‐c10b	c3a‐c10b	NOUN
eurjchem-1239	96	7	)	)	PUNCT
eurjchem-1239	96	8	bond	bond	NOUN
eurjchem-1239	96	9	breakage	breakage	NOUN
eurjchem-1239	96	10	in	in	ADP
eurjchem-1239	96	11	pyrene	pyrene	NOUN
eurjchem-1239	96	12	molecule	molecule	NOUN
eurjchem-1239	96	13	according	accord	VERB
eurjchem-1239	96	14	to	to	ADP
eurjchem-1239	96	15	dft	dft	PROPN
eurjchem-1239	96	16	calculation	calculation	NOUN
eurjchem-1239	96	17	.	.	PUNCT
eurjchem-1239	97	1	(	(	PUNCT
eurjchem-1239	97	2	ea	ea	X
eurjchem-1239	97	3	=	=	SYM
eurjchem-1239	97	4	206.523	206.523	NUM
eurjchem-1239	97	5	,	,	PUNCT
eurjchem-1239	97	6	er	er	INTJ
eurjchem-1239	97	7	singlet	singlet	NOUN
eurjchem-1239	97	8	=	=	PUNCT
eurjchem-1239	97	9	194.975	194.975	NUM
eurjchem-1239	97	10	,	,	PUNCT
eurjchem-1239	97	11	er	er	INTJ
eurjchem-1239	97	12	triplet	triplet	NOUN
eurjchem-1239	97	13	=	=	SYM
eurjchem-1239	97	14	184.788	184.788	NUM
eurjchem-1239	97	15	kcal	kcal	NOUN
eurjchem-1239	97	16	/	/	SYM
eurjchem-1239	97	17	mol	mol	NOUN
eurjchem-1239	97	18	)	)	PUNCT
eurjchem-1239	97	19	.	.	PUNCT
eurjchem-1239	98	1	figure	figure	NOUN
eurjchem-1239	98	2	9	9	NUM
eurjchem-1239	98	3	.	.	PUNCT
eurjchem-1239	98	4	geometry	geometry	NOUN
eurjchem-1239	98	5	of	of	ADP
eurjchem-1239	98	6	the	the	DET
eurjchem-1239	98	7	transition	transition	NOUN
eurjchem-1239	98	8	state	state	NOUN
eurjchem-1239	98	9	,	,	PUNCT
eurjchem-1239	98	10	the	the	DET
eurjchem-1239	98	11	singlet	singlet	NOUN
eurjchem-1239	98	12	and	and	CCONJ
eurjchem-1239	98	13	the	the	DET
eurjchem-1239	98	14	triplet	triplet	NOUN
eurjchem-1239	98	15	final	final	ADJ
eurjchem-1239	98	16	products	product	NOUN
eurjchem-1239	98	17	of	of	ADP
eurjchem-1239	98	18	the	the	DET
eurjchem-1239	98	19	c3a‐c10b	c3a‐c10b	NUM
eurjchem-1239	98	20	bond	bond	NOUN
eurjchem-1239	98	21	cleavage	cleavage	NOUN
eurjchem-1239	98	22	reaction	reaction	NOUN
eurjchem-1239	98	23	in	in	ADP
eurjchem-1239	98	24	pyrene	pyrene	NOUN
eurjchem-1239	98	25	molecule	molecule	NOUN
eurjchem-1239	98	26	.	.	PUNCT
eurjchem-1239	99	1	3.5	3.5	NUM
eurjchem-1239	99	2	.	.	PUNCT
eurjchem-1239	99	3	cleavage	cleavage	NOUN
eurjchem-1239	99	4	of	of	ADP
eurjchem-1239	99	5	c4‐c5	c4‐c5	ADJ
eurjchem-1239	99	6	bond	bond	NOUN
eurjchem-1239	99	7	this	this	DET
eurjchem-1239	99	8	bond	bond	NOUN
eurjchem-1239	99	9	cleaves	cleave	VERB
eurjchem-1239	99	10	at	at	ADP
eurjchem-1239	99	11	a	a	DET
eurjchem-1239	99	12	bond	bond	NOUN
eurjchem-1239	99	13	distance	distance	NOUN
eurjchem-1239	99	14	>	>	X
eurjchem-1239	99	15	3.1å	3.1å	NUM
eurjchem-1239	99	16	of	of	ADP
eurjchem-1239	99	17	the	the	DET
eurjchem-1239	99	18	(	(	PUNCT
eurjchem-1239	99	19	s	s	NOUN
eurjchem-1239	99	20	)	)	PUNCT
eurjchem-1239	99	21	transition	transition	NOUN
eurjchem-1239	99	22	state	state	NOUN
eurjchem-1239	99	23	,	,	PUNCT
eurjchem-1239	99	24	figure	figure	VERB
eurjchem-1239	99	25	11	11	NUM
eurjchem-1239	99	26	.	.	PUNCT
eurjchem-1239	100	1	the	the	DET
eurjchem-1239	100	2	calculated	calculate	VERB
eurjchem-1239	100	3	activation	activation	NOUN
eurjchem-1239	100	4	energy	energy	NOUN
eurjchem-1239	100	5	of	of	ADP
eurjchem-1239	100	6	this	this	DET
eurjchem-1239	100	7	reaction	reaction	NOUN
eurjchem-1239	100	8	is	be	AUX
eurjchem-1239	100	9	207.192	207.192	NUM
eurjchem-1239	100	10	kcal	kcal	PROPN
eurjchem-1239	100	11	/	/	SYM
eurjchem-1239	100	12	mol	mol	PROPN
eurjchem-1239	100	13	,	,	PUNCT
eurjchem-1239	100	14	the	the	DET
eurjchem-1239	100	15	reaction	reaction	NOUN
eurjchem-1239	100	16	energies	energy	NOUN
eurjchem-1239	100	17	for	for	ADP
eurjchem-1239	100	18	the	the	DET
eurjchem-1239	100	19	two	two	NUM
eurjchem-1239	100	20	differently	differently	ADV
eurjchem-1239	100	21	electron‐configured	electron‐configure	VERB
eurjchem-1239	100	22	products	product	NOUN
eurjchem-1239	100	23	fall	fall	VERB
eurjchem-1239	100	24	near	near	ADP
eurjchem-1239	100	25	each	each	DET
eurjchem-1239	100	26	other	other	ADJ
eurjchem-1239	100	27	,	,	PUNCT
eurjchem-1239	100	28	i.e.	i.e.	X
eurjchem-1239	100	29	er(s	er(s	NUM
eurjchem-1239	100	30	)	)	PUNCT
eurjchem-1239	100	31	=	=	SYM
eurjchem-1239	100	32	193.152	193.152	NUM
eurjchem-1239	100	33	kcal	kcal	NOUN
eurjchem-1239	100	34	/	/	SYM
eurjchem-1239	100	35	mol	mol	PROPN
eurjchem-1239	100	36	and	and	CCONJ
eurjchem-1239	100	37	er(t	er(t	NOUN
eurjchem-1239	100	38	)	)	PUNCT
eurjchem-1239	101	1	=	=	SYM
eurjchem-1239	101	2	191.503	191.503	NUM
eurjchem-1239	101	3	kcal	kcal	NOUN
eurjchem-1239	101	4	/	/	SYM
eurjchem-1239	101	5	mol	mol	PROPN
eurjchem-1239	101	6	.	.	PROPN
eurjchem-1239	101	7	figure	figure	NOUN
eurjchem-1239	101	8	12	12	NUM
eurjchem-1239	101	9	shows	show	VERB
eurjchem-1239	101	10	the	the	DET
eurjchem-1239	101	11	calculated	calculated	ADJ
eurjchem-1239	101	12	geometries	geometry	NOUN
eurjchem-1239	101	13	of	of	ADP
eurjchem-1239	101	14	the	the	DET
eurjchem-1239	101	15	reaction	reaction	NOUN
eurjchem-1239	101	16	transition	transition	NOUN
eurjchem-1239	101	17	state	state	NOUN
eurjchem-1239	101	18	(	(	PUNCT
eurjchem-1239	101	19	s	s	PROPN
eurjchem-1239	101	20	)	)	PUNCT
eurjchem-1239	101	21	,	,	PUNCT
eurjchem-1239	101	22	the	the	DET
eurjchem-1239	101	23	(	(	PUNCT
eurjchem-1239	101	24	s	s	NOUN
eurjchem-1239	101	25	)	)	PUNCT
eurjchem-1239	101	26	and	and	CCONJ
eurjchem-1239	101	27	(	(	PUNCT
eurjchem-1239	101	28	t	t	NOUN
eurjchem-1239	101	29	)	)	PUNCT
eurjchem-1239	101	30	reaction	reaction	NOUN
eurjchem-1239	101	31	products	product	NOUN
eurjchem-1239	101	32	.	.	PUNCT
eurjchem-1239	102	1	figure	figure	NOUN
eurjchem-1239	102	2	13	13	NUM
eurjchem-1239	102	3	shows	show	VERB
eurjchem-1239	102	4	the	the	DET
eurjchem-1239	102	5	symmetric	symmetric	ADJ
eurjchem-1239	102	6	behavior	behavior	NOUN
eurjchem-1239	102	7	of	of	ADP
eurjchem-1239	102	8	the	the	DET
eurjchem-1239	102	9	c4	c4	NOUN
eurjchem-1239	102	10	and	and	CCONJ
eurjchem-1239	102	11	c5	c5	PROPN
eurjchem-1239	102	12	atomic	atomic	ADJ
eurjchem-1239	102	13	charges	charge	NOUN
eurjchem-1239	102	14	along	along	ADP
eurjchem-1239	102	15	the	the	DET
eurjchem-1239	102	16	entire	entire	ADJ
eurjchem-1239	102	17	reaction	reaction	NOUN
eurjchem-1239	102	18	path	path	NOUN
eurjchem-1239	102	19	.	.	PUNCT
eurjchem-1239	103	1	266	266	NUM
eurjchem-1239	103	2	al‐yassiry	al‐yassiry	NUM
eurjchem-1239	103	3	and	and	CCONJ
eurjchem-1239	103	4	shanshal	shanshal	ADJ
eurjchem-1239	103	5	/	/	SYM
eurjchem-1239	103	6	european	european	ADJ
eurjchem-1239	103	7	journal	journal	PROPN
eurjchem-1239	103	8	of	of	ADP
eurjchem-1239	103	9	chemistry	chemistry	NOUN
eurjchem-1239	103	10	6	6	NUM
eurjchem-1239	103	11	(	(	PUNCT
eurjchem-1239	103	12	3	3	NUM
eurjchem-1239	103	13	)	)	PUNCT
eurjchem-1239	103	14	(	(	PUNCT
eurjchem-1239	103	15	2015	2015	NUM
eurjchem-1239	103	16	)	)	PUNCT
eurjchem-1239	103	17	261‐269	261‐269	PROPN
eurjchem-1239	103	18	figure	figure	NOUN
eurjchem-1239	103	19	10	10	NUM
eurjchem-1239	103	20	.	.	PUNCT
eurjchem-1239	104	1	variation	variation	NOUN
eurjchem-1239	104	2	in	in	ADP
eurjchem-1239	104	3	atomic	atomic	ADJ
eurjchem-1239	104	4	charges	charge	NOUN
eurjchem-1239	104	5	for	for	ADP
eurjchem-1239	104	6	c3a	c3a	NOUN
eurjchem-1239	104	7	and	and	CCONJ
eurjchem-1239	104	8	c10b	c10b	ADP
eurjchem-1239	104	9	atoms	atom	NOUN
eurjchem-1239	104	10	during	during	ADP
eurjchem-1239	104	11	(	(	PUNCT
eurjchem-1239	104	12	c3a‐c10b	c3a‐c10b	NOUN
eurjchem-1239	104	13	)	)	PUNCT
eurjchem-1239	104	14	bond	bond	NOUN
eurjchem-1239	104	15	breakage	breakage	NOUN
eurjchem-1239	104	16	reaction	reaction	NOUN
eurjchem-1239	104	17	in	in	ADP
eurjchem-1239	104	18	pyrene	pyrene	NOUN
eurjchem-1239	104	19	molecule	molecule	NOUN
eurjchem-1239	104	20	(	(	PUNCT
eurjchem-1239	104	21	singlet	singlet	ADJ
eurjchem-1239	104	22	state	state	NOUN
eurjchem-1239	104	23	)	)	PUNCT
eurjchem-1239	104	24	.	.	PUNCT
eurjchem-1239	105	1	figure	figure	VERB
eurjchem-1239	105	2	11	11	NUM
eurjchem-1239	105	3	.	.	PUNCT
eurjchem-1239	106	1	potential	potential	ADJ
eurjchem-1239	106	2	energy	energy	NOUN
eurjchem-1239	106	3	curve	curve	NOUN
eurjchem-1239	106	4	for	for	ADP
eurjchem-1239	106	5	(	(	PUNCT
eurjchem-1239	106	6	c4‐c5	c4‐c5	ADJ
eurjchem-1239	106	7	)	)	PUNCT
eurjchem-1239	106	8	bond	bond	NOUN
eurjchem-1239	106	9	breakage	breakage	NOUN
eurjchem-1239	106	10	in	in	ADP
eurjchem-1239	106	11	pyrene	pyrene	NOUN
eurjchem-1239	106	12	molecule	molecule	NOUN
eurjchem-1239	106	13	according	accord	VERB
eurjchem-1239	106	14	to	to	ADP
eurjchem-1239	106	15	dft	dft	PROPN
eurjchem-1239	106	16	calculation	calculation	NOUN
eurjchem-1239	106	17	(	(	PUNCT
eurjchem-1239	106	18	ea	ea	X
eurjchem-1239	106	19	=	=	SYM
eurjchem-1239	106	20	207.192	207.192	NUM
eurjchem-1239	106	21	,	,	PUNCT
eurjchem-1239	106	22	er	er	INTJ
eurjchem-1239	106	23	singlet	singlet	NOUN
eurjchem-1239	106	24	=	=	SYM
eurjchem-1239	106	25	193.152	193.152	NUM
eurjchem-1239	106	26	,	,	PUNCT
eurjchem-1239	106	27	er	er	INTJ
eurjchem-1239	106	28	triplet	triplet	NOUN
eurjchem-1239	106	29	=	=	SYM
eurjchem-1239	106	30	191.503	191.503	NUM
eurjchem-1239	106	31	kcal	kcal	NOUN
eurjchem-1239	106	32	/	/	SYM
eurjchem-1239	106	33	mol	mol	NOUN
eurjchem-1239	106	34	)	)	PUNCT
eurjchem-1239	106	35	.	.	PUNCT
eurjchem-1239	107	1	figure	figure	NOUN
eurjchem-1239	107	2	12	12	NUM
eurjchem-1239	107	3	.	.	PUNCT
eurjchem-1239	108	1	geometry	geometry	NOUN
eurjchem-1239	108	2	of	of	ADP
eurjchem-1239	108	3	the	the	DET
eurjchem-1239	108	4	transition	transition	NOUN
eurjchem-1239	108	5	state	state	NOUN
eurjchem-1239	108	6	,	,	PUNCT
eurjchem-1239	108	7	the	the	DET
eurjchem-1239	108	8	singlet	singlet	NOUN
eurjchem-1239	108	9	and	and	CCONJ
eurjchem-1239	108	10	the	the	DET
eurjchem-1239	108	11	triplet	triplet	NOUN
eurjchem-1239	108	12	final	final	ADJ
eurjchem-1239	108	13	products	product	NOUN
eurjchem-1239	108	14	of	of	ADP
eurjchem-1239	108	15	the	the	DET
eurjchem-1239	108	16	c4‐c5	c4‐c5	ADJ
eurjchem-1239	108	17	bond	bond	NOUN
eurjchem-1239	108	18	cleavage	cleavage	NOUN
eurjchem-1239	108	19	reaction	reaction	NOUN
eurjchem-1239	108	20	in	in	ADP
eurjchem-1239	108	21	pyrene	pyrene	NOUN
eurjchem-1239	108	22	molecule	molecule	NOUN
eurjchem-1239	108	23	.	.	PUNCT
eurjchem-1239	109	1	3.6	3.6	NUM
eurjchem-1239	109	2	.	.	PUNCT
eurjchem-1239	109	3	cleavage	cleavage	NOUN
eurjchem-1239	109	4	of	of	ADP
eurjchem-1239	109	5	the	the	DET
eurjchem-1239	109	6	c10b‐c10c	c10b‐c10c	PROPN
eurjchem-1239	109	7	bond	bond	NOUN
eurjchem-1239	109	8	cleavage	cleavage	NOUN
eurjchem-1239	109	9	of	of	ADP
eurjchem-1239	109	10	the	the	DET
eurjchem-1239	109	11	c10b‐c10c	c10b‐c10c	PROPN
eurjchem-1239	109	12	central	central	ADJ
eurjchem-1239	109	13	bond	bond	NOUN
eurjchem-1239	109	14	in	in	ADP
eurjchem-1239	109	15	the	the	DET
eurjchem-1239	109	16	molecule	molecule	NOUN
eurjchem-1239	109	17	causes	cause	VERB
eurjchem-1239	109	18	the	the	DET
eurjchem-1239	109	19	motion	motion	NOUN
eurjchem-1239	109	20	of	of	ADP
eurjchem-1239	109	21	the	the	DET
eurjchem-1239	109	22	two	two	NUM
eurjchem-1239	109	23	atoms	atom	NOUN
eurjchem-1239	109	24	to	to	ADP
eurjchem-1239	109	25	the	the	DET
eurjchem-1239	109	26	opposite	opposite	ADJ
eurjchem-1239	109	27	sides	side	NOUN
eurjchem-1239	109	28	,	,	PUNCT
eurjchem-1239	109	29	relative	relative	ADJ
eurjchem-1239	109	30	to	to	ADP
eurjchem-1239	109	31	the	the	DET
eurjchem-1239	109	32	molecular	molecular	ADJ
eurjchem-1239	109	33	plane	plane	NOUN
eurjchem-1239	109	34	.	.	PUNCT
eurjchem-1239	110	1	according	accord	VERB
eurjchem-1239	110	2	to	to	ADP
eurjchem-1239	110	3	the	the	DET
eurjchem-1239	110	4	calculation	calculation	NOUN
eurjchem-1239	110	5	results	result	VERB
eurjchem-1239	110	6	the	the	DET
eurjchem-1239	110	7	motion	motion	NOUN
eurjchem-1239	110	8	leads	lead	VERB
eurjchem-1239	110	9	to	to	ADP
eurjchem-1239	110	10	(	(	PUNCT
eurjchem-1239	110	11	s	s	NOUN
eurjchem-1239	110	12	)	)	PUNCT
eurjchem-1239	110	13	transition	transition	NOUN
eurjchem-1239	110	14	state	state	NOUN
eurjchem-1239	110	15	and	and	CCONJ
eurjchem-1239	110	16	proceeds	proceed	NOUN
eurjchem-1239	110	17	to	to	ADP
eurjchem-1239	110	18	the	the	DET
eurjchem-1239	110	19	(	(	PUNCT
eurjchem-1239	110	20	t	t	NOUN
eurjchem-1239	110	21	)	)	PUNCT
eurjchem-1239	110	22	final	final	ADJ
eurjchem-1239	110	23	product	product	NOUN
eurjchem-1239	110	24	,	,	PUNCT
eurjchem-1239	110	25	figure	figure	NOUN
eurjchem-1239	110	26	14	14	NUM
eurjchem-1239	110	27	.	.	PUNCT
eurjchem-1239	111	1	the	the	DET
eurjchem-1239	111	2	transition	transition	NOUN
eurjchem-1239	111	3	state	state	NOUN
eurjchem-1239	111	4	falls	fall	VERB
eurjchem-1239	111	5	at	at	ADP
eurjchem-1239	111	6	the	the	DET
eurjchem-1239	111	7	c10b‐c10c	c10b‐c10c	PROPN
eurjchem-1239	111	8	distance	distance	NOUN
eurjchem-1239	111	9	3.0	3.0	NUM
eurjchem-1239	111	10	å	å	NOUN
eurjchem-1239	111	11	followed	follow	VERB
eurjchem-1239	111	12	by	by	ADP
eurjchem-1239	111	13	the	the	DET
eurjchem-1239	111	14	formation	formation	NOUN
eurjchem-1239	111	15	of	of	ADP
eurjchem-1239	111	16	the	the	DET
eurjchem-1239	111	17	(	(	PUNCT
eurjchem-1239	111	18	t	t	NOUN
eurjchem-1239	111	19	)	)	PUNCT
eurjchem-1239	111	20	final	final	ADJ
eurjchem-1239	111	21	product	product	NOUN
eurjchem-1239	111	22	.	.	PUNCT
eurjchem-1239	112	1	the	the	DET
eurjchem-1239	112	2	calculated	calculate	VERB
eurjchem-1239	112	3	activation	activation	NOUN
eurjchem-1239	112	4	energy	energy	NOUN
eurjchem-1239	112	5	for	for	ADP
eurjchem-1239	112	6	the	the	DET
eurjchem-1239	112	7	reaction	reaction	NOUN
eurjchem-1239	112	8	is	be	AUX
eurjchem-1239	112	9	200.458	200.458	NUM
eurjchem-1239	112	10	kcal	kcal	NOUN
eurjchem-1239	112	11	/	/	SYM
eurjchem-1239	112	12	mol	mol	PROPN
eurjchem-1239	112	13	and	and	CCONJ
eurjchem-1239	112	14	the	the	DET
eurjchem-1239	112	15	reaction	reaction	NOUN
eurjchem-1239	112	16	energy	energy	NOUN
eurjchem-1239	112	17	is	be	AUX
eurjchem-1239	112	18	188.400	188.400	NUM
eurjchem-1239	112	19	kcal	kcal	NOUN
eurjchem-1239	112	20	/	/	SYM
eurjchem-1239	112	21	mol	mol	PROPN
eurjchem-1239	112	22	.	.	PUNCT
eurjchem-1239	113	1	the	the	DET
eurjchem-1239	113	2	atomic	atomic	ADJ
eurjchem-1239	113	3	charges	charge	NOUN
eurjchem-1239	113	4	of	of	ADP
eurjchem-1239	113	5	both	both	DET
eurjchem-1239	113	6	atoms	atom	NOUN
eurjchem-1239	113	7	remain	remain	VERB
eurjchem-1239	113	8	similar	similar	ADJ
eurjchem-1239	113	9	throughout	throughout	ADP
eurjchem-1239	113	10	the	the	DET
eurjchem-1239	113	11	reaction	reaction	NOUN
eurjchem-1239	113	12	.	.	PUNCT
eurjchem-1239	114	1	al‐yassiry	al‐yassiry	NOUN
eurjchem-1239	114	2	and	and	CCONJ
eurjchem-1239	114	3	shanshal	shanshal	ADJ
eurjchem-1239	114	4	/	/	SYM
eurjchem-1239	114	5	european	european	ADJ
eurjchem-1239	114	6	journal	journal	PROPN
eurjchem-1239	114	7	of	of	ADP
eurjchem-1239	114	8	chemistry	chemistry	NOUN
eurjchem-1239	114	9	6	6	NUM
eurjchem-1239	114	10	(	(	PUNCT
eurjchem-1239	114	11	3	3	NUM
eurjchem-1239	114	12	)	)	PUNCT
eurjchem-1239	114	13	(	(	PUNCT
eurjchem-1239	114	14	2015	2015	NUM
eurjchem-1239	114	15	)	)	PUNCT
eurjchem-1239	114	16	261‐269	261‐269	PROPN
eurjchem-1239	114	17	267	267	NUM
eurjchem-1239	114	18	figure	figure	NOUN
eurjchem-1239	114	19	13	13	NUM
eurjchem-1239	114	20	.	.	PUNCT
eurjchem-1239	115	1	variation	variation	NOUN
eurjchem-1239	115	2	in	in	ADP
eurjchem-1239	115	3	atomic	atomic	ADJ
eurjchem-1239	115	4	charges	charge	NOUN
eurjchem-1239	115	5	for	for	ADP
eurjchem-1239	115	6	c4	c4	NOUN
eurjchem-1239	115	7	and	and	CCONJ
eurjchem-1239	115	8	c5	c5	PROPN
eurjchem-1239	115	9	atoms	atom	NOUN
eurjchem-1239	115	10	during	during	ADP
eurjchem-1239	115	11	(	(	PUNCT
eurjchem-1239	115	12	c4‐c5	c4‐c5	ADJ
eurjchem-1239	115	13	)	)	PUNCT
eurjchem-1239	115	14	bond	bond	NOUN
eurjchem-1239	115	15	breakage	breakage	NOUN
eurjchem-1239	115	16	reaction	reaction	NOUN
eurjchem-1239	115	17	in	in	ADP
eurjchem-1239	115	18	pyrene	pyrene	NOUN
eurjchem-1239	115	19	molecule	molecule	NOUN
eurjchem-1239	115	20	(	(	PUNCT
eurjchem-1239	115	21	singlet	singlet	ADJ
eurjchem-1239	115	22	state	state	NOUN
eurjchem-1239	115	23	)	)	PUNCT
eurjchem-1239	115	24	.	.	PUNCT
eurjchem-1239	116	1	figure	figure	VERB
eurjchem-1239	116	2	14	14	NUM
eurjchem-1239	116	3	.	.	PUNCT
eurjchem-1239	117	1	geometry	geometry	NOUN
eurjchem-1239	117	2	of	of	ADP
eurjchem-1239	117	3	the	the	DET
eurjchem-1239	117	4	transition	transition	NOUN
eurjchem-1239	117	5	state	state	NOUN
eurjchem-1239	117	6	,	,	PUNCT
eurjchem-1239	117	7	and	and	CCONJ
eurjchem-1239	117	8	the	the	DET
eurjchem-1239	117	9	triplet	triplet	NOUN
eurjchem-1239	117	10	final	final	ADJ
eurjchem-1239	117	11	product	product	NOUN
eurjchem-1239	117	12	of	of	ADP
eurjchem-1239	117	13	the	the	DET
eurjchem-1239	117	14	c10b‐c10c	c10b‐c10c	PROPN
eurjchem-1239	117	15	bond	bond	NOUN
eurjchem-1239	117	16	cleavage	cleavage	NOUN
eurjchem-1239	117	17	reaction	reaction	NOUN
eurjchem-1239	117	18	in	in	ADP
eurjchem-1239	117	19	pyrene	pyrene	NOUN
eurjchem-1239	117	20	molecule	molecule	NOUN
eurjchem-1239	117	21	.	.	PUNCT
eurjchem-1239	118	1	figure	figure	NOUN
eurjchem-1239	118	2	15	15	NUM
eurjchem-1239	118	3	.	.	PUNCT
eurjchem-1239	119	1	geometry	geometry	NOUN
eurjchem-1239	119	2	of	of	ADP
eurjchem-1239	119	3	the	the	DET
eurjchem-1239	119	4	transition	transition	NOUN
eurjchem-1239	119	5	state	state	NOUN
eurjchem-1239	119	6	,	,	PUNCT
eurjchem-1239	119	7	and	and	CCONJ
eurjchem-1239	119	8	the	the	DET
eurjchem-1239	119	9	triplet	triplet	NOUN
eurjchem-1239	119	10	final	final	ADJ
eurjchem-1239	119	11	product	product	NOUN
eurjchem-1239	119	12	for	for	ADP
eurjchem-1239	119	13	the	the	DET
eurjchem-1239	119	14	c1‐h1	c1‐h1	PROPN
eurjchem-1239	119	15	bond	bond	NOUN
eurjchem-1239	119	16	cleavage	cleavage	NOUN
eurjchem-1239	119	17	reaction	reaction	NOUN
eurjchem-1239	119	18	in	in	ADP
eurjchem-1239	119	19	pyrene	pyrene	NOUN
eurjchem-1239	119	20	molecule	molecule	NOUN
eurjchem-1239	119	21	.	.	PUNCT
eurjchem-1239	120	1	figure	figure	NOUN
eurjchem-1239	120	2	16	16	NUM
eurjchem-1239	120	3	.	.	PUNCT
eurjchem-1239	121	1	variation	variation	NOUN
eurjchem-1239	121	2	in	in	ADP
eurjchem-1239	121	3	atomic	atomic	ADJ
eurjchem-1239	121	4	charges	charge	NOUN
eurjchem-1239	121	5	for	for	ADP
eurjchem-1239	121	6	c1	c1	PROPN
eurjchem-1239	121	7	and	and	CCONJ
eurjchem-1239	121	8	h1	h1	VERB
eurjchem-1239	121	9	atoms	atom	NOUN
eurjchem-1239	121	10	during	during	ADP
eurjchem-1239	121	11	(	(	PUNCT
eurjchem-1239	121	12	c1‐h1	c1‐h1	X
eurjchem-1239	121	13	)	)	PUNCT
eurjchem-1239	121	14	bond	bond	NOUN
eurjchem-1239	121	15	breakage	breakage	NOUN
eurjchem-1239	121	16	in	in	ADP
eurjchem-1239	121	17	pyrene	pyrene	NOUN
eurjchem-1239	121	18	molecule	molecule	NOUN
eurjchem-1239	121	19	(	(	PUNCT
eurjchem-1239	121	20	triplet	triplet	NOUN
eurjchem-1239	121	21	state	state	NOUN
eurjchem-1239	121	22	)	)	PUNCT
eurjchem-1239	121	23	.	.	PUNCT
eurjchem-1239	122	1	4	4	X
eurjchem-1239	122	2	.	.	X
eurjchem-1239	122	3	cleavage	cleavage	NOUN
eurjchem-1239	122	4	of	of	ADP
eurjchem-1239	122	5	the	the	DET
eurjchem-1239	122	6	c‐h	c‐h	PROPN
eurjchem-1239	122	7	bonds	bond	NOUN
eurjchem-1239	122	8	due	due	ADJ
eurjchem-1239	122	9	to	to	ADP
eurjchem-1239	122	10	its	its	PRON
eurjchem-1239	122	11	symmetry	symmetry	NOUN
eurjchem-1239	122	12	,	,	PUNCT
eurjchem-1239	122	13	d2h	d2h	PROPN
eurjchem-1239	122	14	,	,	PUNCT
eurjchem-1239	122	15	three	three	NUM
eurjchem-1239	122	16	different	different	ADJ
eurjchem-1239	122	17	types	type	NOUN
eurjchem-1239	122	18	of	of	ADP
eurjchem-1239	122	19	c‐h	c‐h	PROPN
eurjchem-1239	122	20	bonds	bond	NOUN
eurjchem-1239	122	21	exist	exist	VERB
eurjchem-1239	122	22	for	for	ADP
eurjchem-1239	122	23	pyrene	pyrene	NOUN
eurjchem-1239	122	24	molecule	molecule	NOUN
eurjchem-1239	122	25	.	.	PUNCT
eurjchem-1239	123	1	these	these	PRON
eurjchem-1239	123	2	are	be	AUX
eurjchem-1239	123	3	c1‐h1	c1‐h1	NOUN
eurjchem-1239	123	4	,	,	PUNCT
eurjchem-1239	123	5	c2‐h2	c2‐h2	NOUN
eurjchem-1239	123	6	and	and	CCONJ
eurjchem-1239	123	7	c4‐h4	c4‐h4	NOUN
eurjchem-1239	123	8	bonds	bond	NOUN
eurjchem-1239	123	9	.	.	PUNCT
eurjchem-1239	124	1	for	for	ADP
eurjchem-1239	124	2	all	all	DET
eurjchem-1239	124	3	three	three	NUM
eurjchem-1239	124	4	bonds	bond	NOUN
eurjchem-1239	124	5	,	,	PUNCT
eurjchem-1239	124	6	the	the	DET
eurjchem-1239	124	7	dft	dft	PROPN
eurjchem-1239	124	8	calculation	calculation	NOUN
eurjchem-1239	124	9	shows	show	VERB
eurjchem-1239	124	10	a	a	DET
eurjchem-1239	124	11	(	(	PUNCT
eurjchem-1239	124	12	s	s	NOUN
eurjchem-1239	124	13	)	)	PUNCT
eurjchem-1239	124	14	transition	transition	NOUN
eurjchem-1239	124	15	state	state	NOUN
eurjchem-1239	124	16	followed	follow	VERB
eurjchem-1239	124	17	by	by	ADP
eurjchem-1239	124	18	a	a	DET
eurjchem-1239	124	19	(	(	PUNCT
eurjchem-1239	124	20	t	t	NOUN
eurjchem-1239	124	21	)	)	PUNCT
eurjchem-1239	124	22	final	final	ADJ
eurjchem-1239	124	23	product	product	NOUN
eurjchem-1239	124	24	.	.	PUNCT
eurjchem-1239	125	1	as	as	ADP
eurjchem-1239	125	2	for	for	ADP
eurjchem-1239	125	3	the	the	DET
eurjchem-1239	125	4	c1‐h1	c1‐h1	PROPN
eurjchem-1239	125	5	bond	bond	NOUN
eurjchem-1239	125	6	the	the	DET
eurjchem-1239	125	7	h1	h1	PROPN
eurjchem-1239	125	8	atom	atom	NOUN
eurjchem-1239	125	9	departs	depart	VERB
eurjchem-1239	125	10	from	from	ADP
eurjchem-1239	125	11	c1	c1	PROPN
eurjchem-1239	125	12	atom	atom	NOUN
eurjchem-1239	125	13	to	to	ADP
eurjchem-1239	125	14	the	the	DET
eurjchem-1239	125	15	direction	direction	NOUN
eurjchem-1239	125	16	of	of	ADP
eurjchem-1239	125	17	h9	h9	NOUN
eurjchem-1239	125	18	and	and	CCONJ
eurjchem-1239	125	19	h10	h10	NOUN
eurjchem-1239	125	20	atoms	atom	NOUN
eurjchem-1239	125	21	to	to	PART
eurjchem-1239	125	22	reach	reach	VERB
eurjchem-1239	125	23	the	the	DET
eurjchem-1239	125	24	planar	planar	ADJ
eurjchem-1239	125	25	ts	ts	ADP
eurjchem-1239	125	26	at	at	ADP
eurjchem-1239	125	27	c1‐h1	c1‐h1	NOUN
eurjchem-1239	125	28	distance	distance	NOUN
eurjchem-1239	125	29	5.2	5.2	NUM
eurjchem-1239	125	30	å	å	NOUN
eurjchem-1239	125	31	.	.	PUNCT
eurjchem-1239	126	1	further	further	ADJ
eurjchem-1239	126	2	motion	motion	NOUN
eurjchem-1239	126	3	of	of	ADP
eurjchem-1239	126	4	h1	h1	PROPN
eurjchem-1239	126	5	leads	lead	VERB
eurjchem-1239	126	6	to	to	ADP
eurjchem-1239	126	7	the	the	DET
eurjchem-1239	126	8	planar	planar	ADJ
eurjchem-1239	126	9	(	(	PUNCT
eurjchem-1239	126	10	t	t	NOUN
eurjchem-1239	126	11	)	)	PUNCT
eurjchem-1239	126	12	final	final	ADJ
eurjchem-1239	126	13	product	product	NOUN
eurjchem-1239	126	14	(	(	PUNCT
eurjchem-1239	126	15	figure	figure	NOUN
eurjchem-1239	126	16	15	15	NUM
eurjchem-1239	126	17	)	)	PUNCT
eurjchem-1239	126	18	.	.	PUNCT
eurjchem-1239	127	1	figure	figure	NOUN
eurjchem-1239	127	2	16	16	NUM
eurjchem-1239	127	3	shows	show	VERB
eurjchem-1239	127	4	the	the	DET
eurjchem-1239	127	5	variation	variation	NOUN
eurjchem-1239	127	6	of	of	ADP
eurjchem-1239	127	7	the	the	DET
eurjchem-1239	127	8	c1	c1	PROPN
eurjchem-1239	127	9	and	and	CCONJ
eurjchem-1239	127	10	h1	h1	PROPN
eurjchem-1239	127	11	atomic	atomic	ADJ
eurjchem-1239	127	12	charges	charge	NOUN
eurjchem-1239	127	13	due	due	ADP
eurjchem-1239	127	14	to	to	ADP
eurjchem-1239	127	15	the	the	DET
eurjchem-1239	127	16	cleavage	cleavage	NOUN
eurjchem-1239	127	17	reaction	reaction	NOUN
eurjchem-1239	127	18	.	.	PUNCT
eurjchem-1239	128	1	268	268	NUM
eurjchem-1239	128	2	al‐yassiry	al‐yassiry	NOUN
eurjchem-1239	128	3	and	and	CCONJ
eurjchem-1239	128	4	shanshal	shanshal	ADJ
eurjchem-1239	128	5	/	/	SYM
eurjchem-1239	128	6	european	european	ADJ
eurjchem-1239	128	7	journal	journal	PROPN
eurjchem-1239	128	8	of	of	ADP
eurjchem-1239	128	9	chemistry	chemistry	NOUN
eurjchem-1239	128	10	6	6	NUM
eurjchem-1239	128	11	(	(	PUNCT
eurjchem-1239	128	12	3	3	NUM
eurjchem-1239	128	13	)	)	PUNCT
eurjchem-1239	128	14	(	(	PUNCT
eurjchem-1239	128	15	2015	2015	NUM
eurjchem-1239	128	16	)	)	PUNCT
eurjchem-1239	128	17	261‐269	261‐269	PROPN
eurjchem-1239	128	18	figure	figure	NOUN
eurjchem-1239	128	19	17	17	NUM
eurjchem-1239	128	20	.	.	PUNCT
eurjchem-1239	129	1	geometry	geometry	NOUN
eurjchem-1239	129	2	of	of	ADP
eurjchem-1239	129	3	the	the	DET
eurjchem-1239	129	4	transition	transition	NOUN
eurjchem-1239	129	5	state	state	NOUN
eurjchem-1239	129	6	,	,	PUNCT
eurjchem-1239	129	7	and	and	CCONJ
eurjchem-1239	129	8	the	the	DET
eurjchem-1239	129	9	triplet	triplet	NOUN
eurjchem-1239	129	10	final	final	ADJ
eurjchem-1239	129	11	product	product	NOUN
eurjchem-1239	129	12	for	for	ADP
eurjchem-1239	129	13	the	the	DET
eurjchem-1239	129	14	c2‐h2	c2‐h2	NOUN
eurjchem-1239	129	15	bond	bond	NOUN
eurjchem-1239	129	16	cleavage	cleavage	NOUN
eurjchem-1239	129	17	reaction	reaction	NOUN
eurjchem-1239	129	18	of	of	ADP
eurjchem-1239	129	19	pyrene	pyrene	NOUN
eurjchem-1239	129	20	molecule	molecule	NOUN
eurjchem-1239	129	21	.	.	PUNCT
eurjchem-1239	130	1	figure	figure	NOUN
eurjchem-1239	130	2	18	18	NUM
eurjchem-1239	130	3	.	.	PUNCT
eurjchem-1239	131	1	geometry	geometry	NOUN
eurjchem-1239	131	2	of	of	ADP
eurjchem-1239	131	3	the	the	DET
eurjchem-1239	131	4	transition	transition	NOUN
eurjchem-1239	131	5	state	state	NOUN
eurjchem-1239	131	6	,	,	PUNCT
eurjchem-1239	131	7	and	and	CCONJ
eurjchem-1239	131	8	the	the	DET
eurjchem-1239	131	9	triplet	triplet	NOUN
eurjchem-1239	131	10	final	final	ADJ
eurjchem-1239	131	11	product	product	NOUN
eurjchem-1239	131	12	for	for	ADP
eurjchem-1239	131	13	the	the	DET
eurjchem-1239	131	14	c4‐h4	c4‐h4	NOUN
eurjchem-1239	131	15	bond	bond	NOUN
eurjchem-1239	131	16	cleavage	cleavage	NOUN
eurjchem-1239	131	17	reaction	reaction	NOUN
eurjchem-1239	131	18	in	in	ADP
eurjchem-1239	131	19	pyrene	pyrene	NOUN
eurjchem-1239	131	20	molecule	molecule	NOUN
eurjchem-1239	131	21	.	.	PUNCT
eurjchem-1239	132	1	the	the	DET
eurjchem-1239	132	2	reaction	reaction	NOUN
eurjchem-1239	132	3	starts	start	VERB
eurjchem-1239	132	4	with	with	ADP
eurjchem-1239	132	5	a	a	DET
eurjchem-1239	132	6	h1	h1	NOUN
eurjchem-1239	132	7	charge	charge	NOUN
eurjchem-1239	132	8	of	of	ADP
eurjchem-1239	132	9	+0.2	+0.2	NOUN
eurjchem-1239	132	10	to	to	PART
eurjchem-1239	132	11	end	end	VERB
eurjchem-1239	132	12	at	at	ADP
eurjchem-1239	132	13	the	the	DET
eurjchem-1239	132	14	charge	charge	NOUN
eurjchem-1239	132	15	+0.0	+0.0	ADP
eurjchem-1239	132	16	,	,	PUNCT
eurjchem-1239	132	17	confirming	confirm	VERB
eurjchem-1239	132	18	the	the	DET
eurjchem-1239	132	19	neutrality	neutrality	NOUN
eurjchem-1239	132	20	of	of	ADP
eurjchem-1239	132	21	the	the	DET
eurjchem-1239	132	22	departing	depart	VERB
eurjchem-1239	132	23	h	h	NOUN
eurjchem-1239	132	24	atom	atom	NOUN
eurjchem-1239	132	25	.	.	PUNCT
eurjchem-1239	133	1	the	the	DET
eurjchem-1239	133	2	calculated	calculate	VERB
eurjchem-1239	133	3	activation	activation	NOUN
eurjchem-1239	133	4	energy	energy	NOUN
eurjchem-1239	133	5	of	of	ADP
eurjchem-1239	133	6	the	the	DET
eurjchem-1239	133	7	reaction	reaction	NOUN
eurjchem-1239	133	8	ea	ea	PROPN
eurjchem-1239	133	9	=	=	SYM
eurjchem-1239	133	10	163.535	163.535	NUM
eurjchem-1239	133	11	kcal	kcal	NOUN
eurjchem-1239	133	12	/	/	SYM
eurjchem-1239	133	13	mol	mol	ADP
eurjchem-1239	133	14	the	the	DET
eurjchem-1239	133	15	calculated	calculate	VERB
eurjchem-1239	133	16	reaction	reaction	NOUN
eurjchem-1239	133	17	energy	energy	NOUN
eurjchem-1239	133	18	er	er	INTJ
eurjchem-1239	133	19	=	=	SYM
eurjchem-1239	133	20	117.690	117.690	NUM
eurjchem-1239	133	21	kcal	kcal	NOUN
eurjchem-1239	133	22	/	/	SYM
eurjchem-1239	133	23	mol	mol	PROPN
eurjchem-1239	133	24	.	.	PUNCT
eurjchem-1239	134	1	as	as	ADP
eurjchem-1239	134	2	for	for	ADP
eurjchem-1239	134	3	c2‐h2	c2‐h2	NOUN
eurjchem-1239	134	4	bond	bond	NOUN
eurjchem-1239	134	5	,	,	PUNCT
eurjchem-1239	134	6	the	the	DET
eurjchem-1239	134	7	cleavage	cleavage	NOUN
eurjchem-1239	134	8	reaction	reaction	NOUN
eurjchem-1239	134	9	proceeds	proceed	VERB
eurjchem-1239	134	10	through	through	ADP
eurjchem-1239	134	11	the	the	DET
eurjchem-1239	134	12	coplanar	coplanar	NOUN
eurjchem-1239	134	13	ts	ts	ADV
eurjchem-1239	134	14	towards	towards	ADP
eurjchem-1239	134	15	the	the	DET
eurjchem-1239	134	16	(	(	PUNCT
eurjchem-1239	134	17	t	t	NOUN
eurjchem-1239	134	18	)	)	PUNCT
eurjchem-1239	134	19	final	final	ADJ
eurjchem-1239	134	20	product	product	NOUN
eurjchem-1239	134	21	maintaining	maintain	VERB
eurjchem-1239	134	22	the	the	DET
eurjchem-1239	134	23	c2v	c2v	PROPN
eurjchem-1239	134	24	symmetry	symmetry	NOUN
eurjchem-1239	134	25	,	,	PUNCT
eurjchem-1239	134	26	figure	figure	VERB
eurjchem-1239	134	27	17	17	NUM
eurjchem-1239	134	28	.	.	PUNCT
eurjchem-1239	135	1	in	in	ADP
eurjchem-1239	135	2	a	a	DET
eurjchem-1239	135	3	similar	similar	ADJ
eurjchem-1239	135	4	behavior	behavior	NOUN
eurjchem-1239	135	5	to	to	ADP
eurjchem-1239	135	6	the	the	DET
eurjchem-1239	135	7	reaction	reaction	NOUN
eurjchem-1239	135	8	of	of	ADP
eurjchem-1239	135	9	c1‐h1	c1‐h1	DET
eurjchem-1239	135	10	bond	bond	VERB
eurjchem-1239	135	11	the	the	DET
eurjchem-1239	135	12	h2	h2	PROPN
eurjchem-1239	135	13	atom	atom	NOUN
eurjchem-1239	135	14	starts	start	VERB
eurjchem-1239	135	15	the	the	DET
eurjchem-1239	135	16	reaction	reaction	NOUN
eurjchem-1239	135	17	with	with	ADP
eurjchem-1239	135	18	a	a	DET
eurjchem-1239	135	19	positive	positive	ADJ
eurjchem-1239	135	20	(	(	PUNCT
eurjchem-1239	135	21	+0.2	+0.2	NOUN
eurjchem-1239	135	22	)	)	PUNCT
eurjchem-1239	135	23	charge	charge	NOUN
eurjchem-1239	135	24	to	to	PART
eurjchem-1239	135	25	end	end	VERB
eurjchem-1239	135	26	with	with	ADP
eurjchem-1239	135	27	a	a	DET
eurjchem-1239	135	28	charge	charge	NOUN
eurjchem-1239	135	29	value	value	NOUN
eurjchem-1239	135	30	(	(	PUNCT
eurjchem-1239	135	31	0.0	0.0	NUM
eurjchem-1239	135	32	)	)	PUNCT
eurjchem-1239	135	33	.	.	PUNCT
eurjchem-1239	136	1	for	for	ADP
eurjchem-1239	136	2	this	this	DET
eurjchem-1239	136	3	reaction	reaction	NOUN
eurjchem-1239	136	4	the	the	DET
eurjchem-1239	136	5	calculated	calculated	ADJ
eurjchem-1239	136	6	activation	activation	NOUN
eurjchem-1239	136	7	energy	energy	NOUN
eurjchem-1239	136	8	ea	ea	NOUN
eurjchem-1239	136	9	=	=	SYM
eurjchem-1239	136	10	165.116	165.116	NUM
eurjchem-1239	136	11	kcal	kcal	NOUN
eurjchem-1239	136	12	/	/	SYM
eurjchem-1239	136	13	mol	mol	PROPN
eurjchem-1239	136	14	and	and	CCONJ
eurjchem-1239	136	15	the	the	DET
eurjchem-1239	136	16	calculated	calculate	VERB
eurjchem-1239	136	17	reaction	reaction	NOUN
eurjchem-1239	136	18	energy	energy	NOUN
eurjchem-1239	136	19	er	er	INTJ
eurjchem-1239	136	20	=	=	SYM
eurjchem-1239	136	21	117.350	117.350	NUM
eurjchem-1239	136	22	kcal	kcal	PROPN
eurjchem-1239	136	23	/	/	SYM
eurjchem-1239	136	24	mol	mol	PROPN
eurjchem-1239	136	25	.	.	PUNCT
eurjchem-1239	137	1	the	the	DET
eurjchem-1239	137	2	cleavage	cleavage	NOUN
eurjchem-1239	137	3	of	of	ADP
eurjchem-1239	137	4	c4‐h4	c4‐h4	NOUN
eurjchem-1239	137	5	bond	bond	NOUN
eurjchem-1239	137	6	was	be	AUX
eurjchem-1239	137	7	studied	study	VERB
eurjchem-1239	137	8	too	too	ADV
eurjchem-1239	137	9	,	,	PUNCT
eurjchem-1239	137	10	figure	figure	NOUN
eurjchem-1239	137	11	18	18	NUM
eurjchem-1239	137	12	.	.	PUNCT
eurjchem-1239	138	1	this	this	DET
eurjchem-1239	138	2	reaction	reaction	NOUN
eurjchem-1239	138	3	proceeds	proceed	VERB
eurjchem-1239	138	4	with	with	ADP
eurjchem-1239	138	5	a	a	DET
eurjchem-1239	138	6	(	(	PUNCT
eurjchem-1239	138	7	s	s	NOUN
eurjchem-1239	138	8	)	)	PUNCT
eurjchem-1239	138	9	electron	electron	NOUN
eurjchem-1239	138	10	configuration	configuration	NOUN
eurjchem-1239	138	11	up	up	ADP
eurjchem-1239	138	12	to	to	ADP
eurjchem-1239	138	13	the	the	DET
eurjchem-1239	138	14	transition	transition	NOUN
eurjchem-1239	138	15	state	state	NOUN
eurjchem-1239	138	16	.	.	PUNCT
eurjchem-1239	139	1	it	it	PRON
eurjchem-1239	139	2	follows	follow	VERB
eurjchem-1239	139	3	then	then	ADV
eurjchem-1239	139	4	the	the	DET
eurjchem-1239	139	5	(	(	PUNCT
eurjchem-1239	139	6	t	t	NOUN
eurjchem-1239	139	7	)	)	PUNCT
eurjchem-1239	139	8	path	path	NOUN
eurjchem-1239	139	9	towards	towards	ADP
eurjchem-1239	139	10	the	the	DET
eurjchem-1239	139	11	final	final	ADJ
eurjchem-1239	139	12	product	product	NOUN
eurjchem-1239	139	13	.	.	PUNCT
eurjchem-1239	140	1	its	its	PRON
eurjchem-1239	140	2	calculated	calculated	ADJ
eurjchem-1239	140	3	ea	ea	X
eurjchem-1239	140	4	=	=	SYM
eurjchem-1239	140	5	163.785	163.785	NUM
eurjchem-1239	140	6	kcal	kcal	PROPN
eurjchem-1239	140	7	/	/	SYM
eurjchem-1239	140	8	mol	mol	PROPN
eurjchem-1239	140	9	,	,	PUNCT
eurjchem-1239	140	10	its	its	PRON
eurjchem-1239	140	11	reaction	reaction	NOUN
eurjchem-1239	140	12	energy	energy	NOUN
eurjchem-1239	140	13	is	be	AUX
eurjchem-1239	140	14	117.293	117.293	NUM
eurjchem-1239	140	15	kcal	kcal	PROPN
eurjchem-1239	140	16	/	/	SYM
eurjchem-1239	140	17	mol	mol	PROPN
eurjchem-1239	140	18	.	.	PROPN
eurjchem-1239	140	19	similar	similar	ADJ
eurjchem-1239	140	20	to	to	ADP
eurjchem-1239	140	21	the	the	DET
eurjchem-1239	140	22	charge	charge	NOUN
eurjchem-1239	140	23	variation	variation	NOUN
eurjchem-1239	140	24	of	of	ADP
eurjchem-1239	140	25	the	the	DET
eurjchem-1239	140	26	former	former	ADJ
eurjchem-1239	140	27	reactions	reaction	NOUN
eurjchem-1239	140	28	,	,	PUNCT
eurjchem-1239	140	29	the	the	DET
eurjchem-1239	140	30	h4	h4	PROPN
eurjchem-1239	140	31	atom	atom	NOUN
eurjchem-1239	140	32	starts	start	VERB
eurjchem-1239	140	33	the	the	DET
eurjchem-1239	140	34	reaction	reaction	NOUN
eurjchem-1239	140	35	with	with	ADP
eurjchem-1239	140	36	a	a	DET
eurjchem-1239	140	37	positive	positive	ADJ
eurjchem-1239	140	38	charge	charge	NOUN
eurjchem-1239	140	39	(	(	PUNCT
eurjchem-1239	140	40	+0.22	+0.22	NOUN
eurjchem-1239	140	41	)	)	PUNCT
eurjchem-1239	140	42	to	to	PART
eurjchem-1239	140	43	end	end	VERB
eurjchem-1239	140	44	it	it	PRON
eurjchem-1239	140	45	with	with	ADP
eurjchem-1239	140	46	a	a	DET
eurjchem-1239	140	47	neutral	neutral	ADJ
eurjchem-1239	140	48	charge	charge	NOUN
eurjchem-1239	140	49	(	(	PUNCT
eurjchem-1239	140	50	0.0	0.0	NUM
eurjchem-1239	140	51	)	)	PUNCT
eurjchem-1239	140	52	at	at	ADP
eurjchem-1239	140	53	the	the	DET
eurjchem-1239	140	54	final	final	ADJ
eurjchem-1239	140	55	product	product	NOUN
eurjchem-1239	140	56	.	.	PUNCT
eurjchem-1239	141	1	5	5	X
eurjchem-1239	141	2	.	.	X
eurjchem-1239	141	3	conclusion	conclusion	NOUN
eurjchem-1239	141	4	whereas	whereas	SCONJ
eurjchem-1239	141	5	all	all	DET
eurjchem-1239	141	6	the	the	DET
eurjchem-1239	141	7	c‐h	c‐h	PROPN
eurjchem-1239	141	8	bond	bond	NOUN
eurjchem-1239	141	9	cleavage	cleavage	NOUN
eurjchem-1239	141	10	reactions	reaction	NOUN
eurjchem-1239	141	11	for	for	ADP
eurjchem-1239	141	12	pyrene	pyrene	NOUN
eurjchem-1239	141	13	proceed	proceed	VERB
eurjchem-1239	141	14	in	in	ADP
eurjchem-1239	141	15	a	a	DET
eurjchem-1239	141	16	similar	similar	ADJ
eurjchem-1239	141	17	pattern	pattern	NOUN
eurjchem-1239	141	18	for	for	ADP
eurjchem-1239	141	19	all	all	DET
eurjchem-1239	141	20	such	such	ADJ
eurjchem-1239	141	21	bonds	bond	NOUN
eurjchem-1239	141	22	,	,	PUNCT
eurjchem-1239	141	23	maintaining	maintain	VERB
eurjchem-1239	141	24	the	the	DET
eurjchem-1239	141	25	planarity	planarity	NOUN
eurjchem-1239	141	26	of	of	ADP
eurjchem-1239	141	27	the	the	DET
eurjchem-1239	141	28	molecule	molecule	NOUN
eurjchem-1239	141	29	,	,	PUNCT
eurjchem-1239	141	30	the	the	DET
eurjchem-1239	141	31	c‐c	c‐c	NOUN
eurjchem-1239	141	32	cleavage	cleavage	NOUN
eurjchem-1239	141	33	reactions	reaction	NOUN
eurjchem-1239	141	34	show	show	VERB
eurjchem-1239	141	35	different	different	ADJ
eurjchem-1239	141	36	conformational	conformational	ADJ
eurjchem-1239	141	37	changes	change	NOUN
eurjchem-1239	141	38	along	along	ADP
eurjchem-1239	141	39	the	the	DET
eurjchem-1239	141	40	reaction	reaction	NOUN
eurjchem-1239	141	41	path	path	NOUN
eurjchem-1239	141	42	depending	depend	VERB
eurjchem-1239	141	43	on	on	ADP
eurjchem-1239	141	44	the	the	DET
eurjchem-1239	141	45	location	location	NOUN
eurjchem-1239	141	46	of	of	ADP
eurjchem-1239	141	47	the	the	DET
eurjchem-1239	141	48	bond	bond	NOUN
eurjchem-1239	141	49	.	.	PUNCT
eurjchem-1239	142	1	molecular	molecular	ADJ
eurjchem-1239	142	2	strain	strain	NOUN
eurjchem-1239	142	3	at	at	ADP
eurjchem-1239	142	4	the	the	DET
eurjchem-1239	142	5	transition	transition	NOUN
eurjchem-1239	142	6	state	state	NOUN
eurjchem-1239	142	7	may	may	AUX
eurjchem-1239	142	8	cause	cause	VERB
eurjchem-1239	142	9	the	the	DET
eurjchem-1239	142	10	change	change	NOUN
eurjchem-1239	142	11	of	of	ADP
eurjchem-1239	142	12	electron	electron	NOUN
eurjchem-1239	142	13	configuration	configuration	NOUN
eurjchem-1239	142	14	from	from	ADP
eurjchem-1239	142	15	(	(	PUNCT
eurjchem-1239	142	16	s	s	NOUN
eurjchem-1239	142	17	)	)	PUNCT
eurjchem-1239	142	18	to	to	ADP
eurjchem-1239	142	19	(	(	PUNCT
eurjchem-1239	142	20	t	t	PROPN
eurjchem-1239	142	21	)	)	PUNCT
eurjchem-1239	142	22	state	state	NOUN
eurjchem-1239	142	23	,	,	PUNCT
eurjchem-1239	142	24	such	such	ADJ
eurjchem-1239	142	25	as	as	ADP
eurjchem-1239	142	26	for	for	ADP
eurjchem-1239	142	27	c10‐c10b	c10‐c10b	NOUN
eurjchem-1239	142	28	bond	bond	NOUN
eurjchem-1239	142	29	,	,	PUNCT
eurjchem-1239	142	30	accompanied	accompany	VERB
eurjchem-1239	142	31	with	with	ADP
eurjchem-1239	142	32	severe	severe	ADJ
eurjchem-1239	142	33	deviation	deviation	NOUN
eurjchem-1239	142	34	of	of	ADP
eurjchem-1239	142	35	the	the	DET
eurjchem-1239	142	36	conformation	conformation	NOUN
eurjchem-1239	142	37	from	from	ADP
eurjchem-1239	142	38	planarity	planarity	NOUN
eurjchem-1239	142	39	.	.	PUNCT
eurjchem-1239	143	1	sigmatropic	sigmatropic	PROPN
eurjchem-1239	143	2	h	h	PROPN
eurjchem-1239	143	3	atom	atom	NOUN
eurjchem-1239	143	4	shift	shift	NOUN
eurjchem-1239	143	5	reactions	reaction	NOUN
eurjchem-1239	143	6	[	[	X
eurjchem-1239	143	7	29	29	NUM
eurjchem-1239	143	8	]	]	PUNCT
eurjchem-1239	143	9	towards	towards	ADP
eurjchem-1239	143	10	the	the	DET
eurjchem-1239	143	11	formation	formation	NOUN
eurjchem-1239	143	12	of	of	ADP
eurjchem-1239	143	13	ch2	ch2	NOUN
eurjchem-1239	143	14	groups	group	NOUN
eurjchem-1239	143	15	are	be	AUX
eurjchem-1239	143	16	predicted	predict	VERB
eurjchem-1239	143	17	for	for	ADP
eurjchem-1239	143	18	many	many	ADJ
eurjchem-1239	143	19	c‐c	c‐c	NUM
eurjchem-1239	143	20	cleavage	cleavage	NOUN
eurjchem-1239	143	21	reactions	reaction	NOUN
eurjchem-1239	143	22	.	.	PUNCT
eurjchem-1239	144	1	the	the	DET
eurjchem-1239	144	2	obtained	obtain	VERB
eurjchem-1239	144	3	results	result	NOUN
eurjchem-1239	144	4	provide	provide	VERB
eurjchem-1239	144	5	new	new	ADJ
eurjchem-1239	144	6	and	and	CCONJ
eurjchem-1239	144	7	significant	significant	ADJ
eurjchem-1239	144	8	knowledge	knowledge	NOUN
eurjchem-1239	144	9	to	to	ADP
eurjchem-1239	144	10	the	the	DET
eurjchem-1239	144	11	bond	bond	NOUN
eurjchem-1239	144	12	cleavage	cleavage	NOUN
eurjchem-1239	144	13	reactions	reaction	NOUN
eurjchem-1239	144	14	of	of	ADP
eurjchem-1239	144	15	polyaromatic	polyaromatic	ADJ
eurjchem-1239	144	16	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	144	17	.	.	PUNCT
eurjchem-1239	145	1	references	reference	NOUN
eurjchem-1239	145	2	[	[	X
eurjchem-1239	145	3	1	1	NUM
eurjchem-1239	145	4	]	]	PUNCT
eurjchem-1239	145	5	.	.	PUNCT
eurjchem-1239	146	1	harvey	harvey	PROPN
eurjchem-1239	146	2	,	,	PUNCT
eurjchem-1239	146	3	r.	r.	PROPN
eurjchem-1239	146	4	g.	g.	PROPN
eurjchem-1239	146	5	polycyclic	polycyclic	PROPN
eurjchem-1239	146	6	aromatic	aromatic	ADJ
eurjchem-1239	146	7	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	146	8	;	;	PUNCT
eurjchem-1239	146	9	chemistry	chemistry	NOUN
eurjchem-1239	146	10	and	and	CCONJ
eurjchem-1239	146	11	carcinogenity	carcinogenity	NOUN
eurjchem-1239	146	12	,	,	PUNCT
eurjchem-1239	146	13	cambridge	cambridge	PROPN
eurjchem-1239	146	14	university	university	PROPN
eurjchem-1239	146	15	press	press	PROPN
eurjchem-1239	146	16	,	,	PUNCT
eurjchem-1239	146	17	cambridge	cambridge	PROPN
eurjchem-1239	146	18	,	,	PUNCT
eurjchem-1239	146	19	1991	1991	NUM
eurjchem-1239	146	20	.	.	PUNCT
eurjchem-1239	147	1	[	[	X
eurjchem-1239	147	2	2	2	NUM
eurjchem-1239	147	3	]	]	PUNCT
eurjchem-1239	147	4	.	.	PUNCT
eurjchem-1239	147	5	harvey	harvey	PROPN
eurjchem-1239	147	6	,	,	PUNCT
eurjchem-1239	147	7	r.	r.	PROPN
eurjchem-1239	147	8	g.	g.	PROPN
eurjchem-1239	147	9	polycyclic	polycyclic	PROPN
eurjchem-1239	147	10	aromatic	aromatic	ADJ
eurjchem-1239	147	11	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	147	12	,	,	PUNCT
eurjchem-1239	147	13	wiley‐vch	wiley‐vch	PROPN
eurjchem-1239	147	14	,	,	PUNCT
eurjchem-1239	147	15	new	new	PROPN
eurjchem-1239	147	16	york	york	PROPN
eurjchem-1239	147	17	,	,	PUNCT
eurjchem-1239	147	18	1997	1997	NUM
eurjchem-1239	147	19	.	.	PUNCT
eurjchem-1239	148	1	[	[	X
eurjchem-1239	148	2	3	3	NUM
eurjchem-1239	148	3	]	]	PUNCT
eurjchem-1239	148	4	.	.	PUNCT
eurjchem-1239	149	1	ren	ren	PROPN
eurjchem-1239	149	2	,	,	PUNCT
eurjchem-1239	149	3	r.	r.	PROPN
eurjchem-1239	149	4	l.	l.	PROPN
eurjchem-1239	149	5	;	;	PUNCT
eurjchem-1239	149	6	itoh	itoh	PROPN
eurjchem-1239	149	7	,	,	PUNCT
eurjchem-1239	149	8	h.	h.	PROPN
eurjchem-1239	149	9	;	;	PUNCT
eurjchem-1239	149	10	ouchi	ouchi	PROPN
eurjchem-1239	149	11	,	,	PUNCT
eurjchem-1239	149	12	k.	k.	PROPN
eurjchem-1239	149	13	fuel	fuel	PROPN
eurjchem-1239	149	14	1989	1989	NUM
eurjchem-1239	149	15	,	,	PUNCT
eurjchem-1239	149	16	68	68	NUM
eurjchem-1239	149	17	,	,	PUNCT
eurjchem-1239	149	18	58‐65	58‐65	NUM
eurjchem-1239	149	19	.	.	PUNCT
eurjchem-1239	150	1	[	[	X
eurjchem-1239	150	2	4	4	NUM
eurjchem-1239	150	3	]	]	PUNCT
eurjchem-1239	150	4	.	.	PUNCT
eurjchem-1239	151	1	ninomiza	ninomiza	PROPN
eurjchem-1239	151	2	,	,	PUNCT
eurjchem-1239	151	3	y.	y.	PROPN
eurjchem-1239	151	4	d.	d.	PROPN
eurjchem-1239	151	5	;	;	PUNCT
eurjchem-1239	151	6	suzuki	suzuki	PROPN
eurjchem-1239	151	7	,	,	PUNCT
eurjchem-1239	151	8	z.	z.	PROPN
eurjchem-1239	151	9	y.	y.	PROPN
eurjchem-1239	151	10	fuel	fuel	PROPN
eurjchem-1239	151	11	2000	2000	NUM
eurjchem-1239	151	12	,	,	PUNCT
eurjchem-1239	151	13	79	79	NUM
eurjchem-1239	151	14	,	,	PUNCT
eurjchem-1239	151	15	449‐457	449‐457	NUM
eurjchem-1239	151	16	.	.	PUNCT
eurjchem-1239	152	1	[	[	X
eurjchem-1239	152	2	5	5	NUM
eurjchem-1239	152	3	]	]	PUNCT
eurjchem-1239	152	4	.	.	PUNCT
eurjchem-1239	152	5	guerrin	guerrin	NOUN
eurjchem-1239	152	6	,	,	PUNCT
eurjchem-1239	152	7	m.	m.	PROPN
eurjchem-1239	152	8	r.	r.	PROPN
eurjchem-1239	152	9	energy	energy	PROPN
eurjchem-1239	152	10	sources	source	NOUN
eurjchem-1239	152	11	of	of	ADP
eurjchem-1239	152	12	polycyclic	polycyclic	ADJ
eurjchem-1239	152	13	aromatic	aromatic	ADJ
eurjchem-1239	152	14	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	152	15	,	,	PUNCT
eurjchem-1239	152	16	in	in	ADP
eurjchem-1239	152	17	polycyclic	polycyclic	ADJ
eurjchem-1239	152	18	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	152	19	and	and	CCONJ
eurjchem-1239	152	20	cancer	cancer	NOUN
eurjchem-1239	152	21	,	,	PUNCT
eurjchem-1239	152	22	academic	academic	PROPN
eurjchem-1239	152	23	press	press	PROPN
eurjchem-1239	152	24	inc	inc	PROPN
eurjchem-1239	152	25	.	.	PROPN
eurjchem-1239	152	26	n.	n.	PROPN
eurjchem-1239	152	27	york	york	PROPN
eurjchem-1239	152	28	,	,	PUNCT
eurjchem-1239	152	29	1978	1978	NUM
eurjchem-1239	152	30	.	.	PUNCT
eurjchem-1239	153	1	[	[	X
eurjchem-1239	153	2	6	6	NUM
eurjchem-1239	153	3	]	]	PUNCT
eurjchem-1239	153	4	.	.	PUNCT
eurjchem-1239	154	1	luch	luch	PROPN
eurjchem-1239	154	2	,	,	PUNCT
eurjchem-1239	154	3	a.	a.	NOUN
eurjchem-1239	154	4	the	the	DET
eurjchem-1239	154	5	carcinogenic	carcinogenic	ADJ
eurjchem-1239	154	6	effects	effect	NOUN
eurjchem-1239	154	7	of	of	ADP
eurjchem-1239	154	8	polycyclic	polycyclic	ADJ
eurjchem-1239	154	9	aromatic	aromatic	ADJ
eurjchem-1239	154	10	hydrocarbons	hydrocarbon	NOUN
eurjchem-1239	154	11	,	,	PUNCT
eurjchem-1239	154	12	imperial	imperial	ADJ
eurjchem-1239	154	13	college	college	NOUN
eurjchem-1239	154	14	press	press	NOUN
eurjchem-1239	154	15	,	,	PUNCT
eurjchem-1239	154	16	singapore	singapore	PROPN
eurjchem-1239	154	17	,	,	PUNCT
eurjchem-1239	154	18	2005	2005	NUM
eurjchem-1239	154	19	.	.	PUNCT
eurjchem-1239	155	1	[	[	X
eurjchem-1239	155	2	7	7	NUM
eurjchem-1239	155	3	]	]	PUNCT
eurjchem-1239	155	4	.	.	PUNCT
eurjchem-1239	156	1	frenklach	frenklach	NOUN
eurjchem-1239	156	2	,	,	PUNCT
eurjchem-1239	156	3	m.	m.	NOUN
eurjchem-1239	156	4	;	;	PUNCT
eurjchem-1239	156	5	wang	wang	PROPN
eurjchem-1239	156	6	,	,	PUNCT
eurjchem-1239	156	7	h.	h.	PROPN
eurjchem-1239	156	8	proc	proc	PROPN
eurjchem-1239	156	9	.	.	PUNCT
eurjchem-1239	157	1	combust	combust	PROPN
eurjchem-1239	157	2	.	.	PUNCT
eurjchem-1239	157	3	inst	inst	PROPN
eurjchem-1239	157	4	.	.	PROPN
eurjchem-1239	157	5	1991	1991	NUM
eurjchem-1239	157	6	,	,	PUNCT
eurjchem-1239	157	7	23	23	NUM
eurjchem-1239	157	8	,	,	PUNCT
eurjchem-1239	157	9	1559‐1566	1559‐1566	NUM
eurjchem-1239	157	10	.	.	PUNCT
eurjchem-1239	158	1	[	[	X
eurjchem-1239	158	2	8	8	NUM
eurjchem-1239	158	3	]	]	PUNCT
eurjchem-1239	158	4	.	.	PUNCT
eurjchem-1239	159	1	frenklach	frenklach	NOUN
eurjchem-1239	159	2	,	,	PUNCT
eurjchem-1239	159	3	m.	m.	NOUN
eurjchem-1239	159	4	;	;	PUNCT
eurjchem-1239	159	5	moriatry	moriatry	NOUN
eurjchem-1239	159	6	,	,	PUNCT
eurjchem-1239	159	7	n.	n.	PROPN
eurjchem-1239	159	8	w.	w.	PROPN
eurjchem-1239	159	9	;	;	PUNCT
eurjchem-1239	159	10	brown	brown	PROPN
eurjchem-1239	159	11	,	,	PUNCT
eurjchem-1239	159	12	n.	n.	PROPN
eurjchem-1239	159	13	proc	proc	PROPN
eurjchem-1239	159	14	.	.	PUNCT
eurjchem-1239	160	1	combust	combust	PROPN
eurjchem-1239	160	2	inst	inst	PROPN
eurjchem-1239	160	3	.	.	PUNCT
eurjchem-1239	161	1	1998	1998	NUM
eurjchem-1239	161	2	,	,	PUNCT
eurjchem-1239	161	3	27	27	NUM
eurjchem-1239	161	4	,	,	PUNCT
eurjchem-1239	161	5	1655‐1661	1655‐1661	NUM
eurjchem-1239	161	6	.	.	PUNCT
eurjchem-1239	162	1	[	[	X
eurjchem-1239	162	2	9	9	NUM
eurjchem-1239	162	3	]	]	PUNCT
eurjchem-1239	162	4	.	.	PUNCT
eurjchem-1239	163	1	ling	ling	PROPN
eurjchem-1239	163	2	,	,	PUNCT
eurjchem-1239	163	3	y.	y.	PROPN
eurjchem-1239	163	4	;	;	PUNCT
eurjchem-1239	163	5	martin	martin	PROPN
eurjchem-1239	163	6	,	,	PUNCT
eurjchem-1239	163	7	j.	j.	PROPN
eurjchem-1239	163	8	m.	m.	PROPN
eurjchem-1239	163	9	l.	l.	PROPN
eurjchem-1239	163	10	;	;	PUNCT
eurjchem-1239	163	11	lifschitz	lifschitz	PROPN
eurjchem-1239	163	12	,	,	PUNCT
eurjchem-1239	163	13	c.	c.	PROPN
eurjchem-1239	163	14	j.	j.	PROPN
eurjchem-1239	163	15	phys	phys	PROPN
eurjchem-1239	163	16	.	.	PUNCT
eurjchem-1239	164	1	chem	chem	PROPN
eurjchem-1239	164	2	.	.	PUNCT
eurjchem-1239	165	1	a	a	DET
eurjchem-1239	165	2	1997	1997	NUM
eurjchem-1239	165	3	,	,	PUNCT
eurjchem-1239	165	4	101	101	NUM
eurjchem-1239	165	5	,	,	PUNCT
eurjchem-1239	165	6	219‐	219‐	NUM
eurjchem-1239	165	7	226	226	NUM
eurjchem-1239	165	8	.	.	PUNCT
eurjchem-1239	166	1	[	[	X
eurjchem-1239	166	2	10	10	NUM
eurjchem-1239	166	3	]	]	PUNCT
eurjchem-1239	166	4	.	.	PUNCT
eurjchem-1239	167	1	mebel	mebel	NOUN
eurjchem-1239	167	2	,	,	PUNCT
eurjchem-1239	167	3	a.	a.	NOUN
eurjchem-1239	167	4	m.	m.	NOUN
eurjchem-1239	167	5	;	;	PUNCT
eurjchem-1239	167	6	lin	lin	PROPN
eurjchem-1239	167	7	,	,	PUNCT
eurjchem-1239	167	8	s.	s.	PROPN
eurjchem-1239	167	9	h.	h.	PROPN
eurjchem-1239	167	10	;	;	PUNCT
eurjchem-1239	167	11	yang	yang	PROPN
eurjchem-1239	167	12	,	,	PUNCT
eurjchem-1239	167	13	x.	x.	PROPN
eurjchem-1239	167	14	m.	m.	PROPN
eurjchem-1239	167	15	;	;	PUNCT
eurjchem-1239	167	16	lee	lee	PROPN
eurjchem-1239	167	17	,	,	PUNCT
eurjchem-1239	167	18	y.	y.	PROPN
eurjchem-1239	167	19	t.	t.	PROPN
eurjchem-1239	167	20	j.	j.	PROPN
eurjchem-1239	167	21	phys	phys	PROPN
eurjchem-1239	167	22	.	.	PUNCT
eurjchem-1239	168	1	chem	chem	PROPN
eurjchem-1239	168	2	.	.	PUNCT
eurjchem-1239	169	1	a	a	DET
eurjchem-1239	169	2	1997	1997	NUM
eurjchem-1239	169	3	,	,	PUNCT
eurjchem-1239	169	4	101	101	NUM
eurjchem-1239	169	5	,	,	PUNCT
eurjchem-1239	169	6	6781‐6789	6781‐6789	NUM
eurjchem-1239	169	7	.	.	PUNCT
eurjchem-1239	170	1	[	[	X
eurjchem-1239	170	2	11	11	NUM
eurjchem-1239	170	3	]	]	PUNCT
eurjchem-1239	170	4	.	.	PUNCT
eurjchem-1239	171	1	boehm	boehm	PROPN
eurjchem-1239	171	2	,	,	PUNCT
eurjchem-1239	171	3	h.	h.	PROPN
eurjchem-1239	171	4	;	;	PUNCT
eurjchem-1239	171	5	jander	jander	PROPN
eurjchem-1239	171	6	,	,	PUNCT
eurjchem-1239	171	7	h.	h.	PROPN
eurjchem-1239	171	8	phys	phys	PROPN
eurjchem-1239	171	9	.	.	PUNCT
eurjchem-1239	172	1	chem	chem	PROPN
eurjchem-1239	172	2	.	.	PUNCT
eurjchem-1239	173	1	chem	chem	NOUN
eurjchem-1239	173	2	.	.	PUNCT
eurjchem-1239	174	1	phys	phy	NOUN
eurjchem-1239	174	2	.	.	PUNCT
eurjchem-1239	175	1	1999	1999	NUM
eurjchem-1239	175	2	,	,	PUNCT
eurjchem-1239	175	3	1	1	NUM
eurjchem-1239	175	4	,	,	PUNCT
eurjchem-1239	175	5	3775‐3781	3775‐3781	NUM
eurjchem-1239	175	6	.	.	PUNCT
eurjchem-1239	176	1	[	[	X
eurjchem-1239	176	2	12	12	NUM
eurjchem-1239	176	3	]	]	PUNCT
eurjchem-1239	176	4	.	.	PUNCT
eurjchem-1239	177	1	may	may	AUX
eurjchem-1239	177	2	,	,	PUNCT
eurjchem-1239	177	3	k.	k.	PROPN
eurjchem-1239	177	4	;	;	PUNCT
eurjchem-1239	177	5	dopperich	dopperich	PROPN
eurjchem-1239	177	6	,	,	PUNCT
eurjchem-1239	177	7	s.	s.	PROPN
eurjchem-1239	177	8	;	;	PUNCT
eurjchem-1239	177	9	furda	furda	PROPN
eurjchem-1239	177	10	f.	f.	PROPN
eurjchem-1239	177	11	;	;	PUNCT
eurjchem-1239	177	12	untereiner	untereiner	PROPN
eurjchem-1239	177	13	,	,	PUNCT
eurjchem-1239	177	14	b.	b.	PROPN
eurjchem-1239	178	1	v.	v.	PROPN
eurjchem-1239	178	2	ahlrichs	ahlrichs	PROPN
eurjchem-1239	178	3	,	,	PUNCT
eurjchem-1239	178	4	r.	r.	PROPN
eurjchem-1239	178	5	phys	phys	PROPN
eurjchem-1239	178	6	.	.	PUNCT
eurjchem-1239	179	1	chem	chem	PROPN
eurjchem-1239	179	2	.	.	PUNCT
eurjchem-1239	180	1	chem	chem	NOUN
eurjchem-1239	180	2	.	.	PUNCT
eurjchem-1239	181	1	phys	phy	NOUN
eurjchem-1239	181	2	.	.	PUNCT
eurjchem-1239	182	1	2000	2000	NUM
eurjchem-1239	182	2	,	,	PUNCT
eurjchem-1239	182	3	2	2	NUM
eurjchem-1239	182	4	,	,	PUNCT
eurjchem-1239	182	5	5084‐5088	5084‐5088	NUM
eurjchem-1239	182	6	.	.	PUNCT
eurjchem-1239	183	1	[	[	X
eurjchem-1239	183	2	13	13	NUM
eurjchem-1239	183	3	]	]	PUNCT
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eurjchem-1239	184	2	,	,	PUNCT
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eurjchem-1239	185	1	v.	v.	PROPN
eurjchem-1239	185	2	;	;	PUNCT
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eurjchem-1239	185	4	,	,	PUNCT
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eurjchem-1239	185	6	;	;	PUNCT
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eurjchem-1239	185	8	,	,	PUNCT
eurjchem-1239	185	9	r.	r.	PROPN
eurjchem-1239	185	10	phys	phys	PROPN
eurjchem-1239	185	11	.	.	PUNCT
eurjchem-1239	186	1	chem	chem	PROPN
eurjchem-1239	186	2	.	.	PUNCT
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eurjchem-1239	187	3	.	.	PUNCT
eurjchem-1239	188	1	2004	2004	NUM
eurjchem-1239	188	2	,	,	PUNCT
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eurjchem-1239	188	4	,	,	PUNCT
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eurjchem-1239	188	6	.	.	PUNCT
eurjchem-1239	189	1	[	[	X
eurjchem-1239	189	2	14	14	NUM
eurjchem-1239	189	3	]	]	PUNCT
eurjchem-1239	189	4	.	.	PUNCT
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eurjchem-1239	190	2	,	,	PUNCT
eurjchem-1239	190	3	m.	m.	NOUN
eurjchem-1239	190	4	;	;	PUNCT
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eurjchem-1239	190	6	,	,	PUNCT
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eurjchem-1239	190	8	h.	h.	PROPN
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eurjchem-1239	190	23	.	.	PUNCT
eurjchem-1239	191	1	[	[	X
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eurjchem-1239	191	3	]	]	PUNCT
eurjchem-1239	191	4	.	.	PUNCT
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eurjchem-1239	192	2	,	,	PUNCT
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eurjchem-1239	192	4	;	;	PUNCT
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eurjchem-1239	192	6	,	,	PUNCT
eurjchem-1239	192	7	h.	h.	PROPN
eurjchem-1239	192	8	jordan	jordan	PROPN
eurjchem-1239	192	9	j.	j.	PROPN
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eurjchem-1239	192	11	.	.	PUNCT
eurjchem-1239	193	1	2012	2012	NUM
eurjchem-1239	193	2	,	,	PUNCT
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eurjchem-1239	193	4	,	,	PUNCT
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eurjchem-1239	193	6	.	.	PUNCT
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eurjchem-1239	194	3	]	]	PUNCT
eurjchem-1239	194	4	.	.	PUNCT
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eurjchem-1239	194	6	,	,	PUNCT
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eurjchem-1239	194	8	c.	c.	PROPN
eurjchem-1239	194	9	j.	j.	PROPN
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eurjchem-1239	194	11	.	.	PUNCT
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eurjchem-1239	194	13	.	.	PUNCT
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eurjchem-1239	195	2	.	.	PUNCT
eurjchem-1239	196	1	1951	1951	NUM
eurjchem-1239	196	2	,	,	PUNCT
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eurjchem-1239	196	4	)	)	PUNCT
eurjchem-1239	196	5	,	,	PUNCT
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eurjchem-1239	196	7	.	.	PUNCT
eurjchem-1239	197	1	[	[	X
eurjchem-1239	197	2	17	17	NUM
eurjchem-1239	197	3	]	]	PUNCT
eurjchem-1239	197	4	.	.	PUNCT
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eurjchem-1239	198	2	,	,	PUNCT
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eurjchem-1239	198	4	;	;	PUNCT
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eurjchem-1239	198	6	,	,	PUNCT
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eurjchem-1239	198	8	j.	j.	PROPN
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eurjchem-1239	198	10	.	.	PUNCT
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eurjchem-1239	199	2	.	.	PROPN
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eurjchem-1239	199	4	,	,	PUNCT
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eurjchem-1239	199	6	,	,	PUNCT
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eurjchem-1239	199	8	.	.	PUNCT
eurjchem-1239	200	1	[	[	X
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eurjchem-1239	200	3	]	]	PUNCT
eurjchem-1239	200	4	.	.	PUNCT
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eurjchem-1239	201	2	,	,	PUNCT
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eurjchem-1239	201	4	;	;	PUNCT
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eurjchem-1239	201	6	,	,	PUNCT
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eurjchem-1239	201	9	.	.	PUNCT
eurjchem-1239	202	1	rev	rev	PROPN
eurjchem-1239	202	2	.	.	PROPN
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eurjchem-1239	202	4	,	,	PUNCT
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eurjchem-1239	202	6	,	,	PUNCT
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eurjchem-1239	202	8	.	.	PUNCT
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eurjchem-1239	203	3	]	]	PUNCT
eurjchem-1239	203	4	.	.	PUNCT
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eurjchem-1239	204	6	.	.	PUNCT
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eurjchem-1239	205	2	.	.	PUNCT
eurjchem-1239	206	1	a	a	DET
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eurjchem-1239	206	3	,	,	PUNCT
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eurjchem-1239	206	5	,	,	PUNCT
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eurjchem-1239	206	7	.	.	PUNCT
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eurjchem-1239	207	3	]	]	PUNCT
eurjchem-1239	207	4	.	.	PUNCT
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eurjchem-1239	208	2	,	,	PUNCT
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eurjchem-1239	208	4	;	;	PUNCT
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eurjchem-1239	208	9	,	,	PUNCT
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eurjchem-1239	208	13	.	.	PUNCT
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eurjchem-1239	210	3	,	,	PUNCT
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eurjchem-1239	210	5	,	,	PUNCT
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eurjchem-1239	210	7	.	.	PUNCT
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eurjchem-1239	211	3	]	]	PUNCT
eurjchem-1239	211	4	.	.	PUNCT
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eurjchem-1239	212	2	,	,	PUNCT
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eurjchem-1239	212	4	;	;	PUNCT
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eurjchem-1239	212	12	.	.	PUNCT
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eurjchem-1239	213	2	,	,	PUNCT
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eurjchem-1239	213	5	,	,	PUNCT
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eurjchem-1239	213	7	.	.	PUNCT
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eurjchem-1239	214	3	]	]	PUNCT
eurjchem-1239	214	4	.	.	PUNCT
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eurjchem-1239	215	2	,	,	PUNCT
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eurjchem-1239	215	10	j.	j.	PROPN
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eurjchem-1239	215	12	.	.	PUNCT
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eurjchem-1239	216	2	,	,	PUNCT
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eurjchem-1239	216	5	,	,	PUNCT
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eurjchem-1239	216	7	.	.	PUNCT
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eurjchem-1239	217	3	]	]	PUNCT
eurjchem-1239	217	4	.	.	PUNCT
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eurjchem-1239	218	2	,	,	PUNCT
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eurjchem-1239	218	4	;	;	PUNCT
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eurjchem-1239	218	6	,	,	PUNCT
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eurjchem-1239	218	9	;	;	PUNCT
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eurjchem-1239	218	17	.	.	PUNCT
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eurjchem-1239	219	2	,	,	PUNCT
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eurjchem-1239	219	4	,	,	PUNCT
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eurjchem-1239	220	3	]	]	PUNCT
eurjchem-1239	220	4	.	.	PUNCT
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eurjchem-1239	221	2	,	,	PUNCT
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eurjchem-1239	221	5	;	;	PUNCT
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eurjchem-1239	221	10	;	;	PUNCT
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eurjchem-1239	221	15	;	;	PUNCT
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eurjchem-1239	222	2	.	.	PUNCT
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eurjchem-1239	223	2	,	,	PUNCT
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eurjchem-1239	223	6	.	.	PUNCT
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eurjchem-1239	224	4	.	.	PUNCT
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eurjchem-1239	225	12	.	.	PUNCT
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eurjchem-1239	226	2	.	.	PUNCT
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eurjchem-1239	227	3	,	,	PUNCT
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eurjchem-1239	228	4	.	.	PUNCT
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eurjchem-1239	229	4	;	;	PUNCT
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eurjchem-1239	229	6	,	,	PUNCT
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eurjchem-1239	229	8	;	;	PUNCT
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eurjchem-1239	230	5	.	.	PROPN
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eurjchem-1239	230	7	.	.	PUNCT
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eurjchem-1239	231	2	.	.	PUNCT
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eurjchem-1239	232	2	,	,	PUNCT
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eurjchem-1239	233	4	.	.	PUNCT
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eurjchem-1239	234	2	,	,	PUNCT
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eurjchem-1239	235	3	]	]	PUNCT
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eurjchem-1239	235	9	;	;	PUNCT
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eurjchem-1239	235	14	;	;	PUNCT
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eurjchem-1239	235	19	;	;	PUNCT
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eurjchem-1239	235	24	;	;	PUNCT
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eurjchem-1239	235	28	a.	a.	PROPN
eurjchem-1239	235	29	;	;	PUNCT
eurjchem-1239	235	30	cheeseman	cheeseman	PROPN
eurjchem-1239	235	31	,	,	PUNCT
eurjchem-1239	235	32	j.	j.	PROPN
eurjchem-1239	235	33	r.	r.	PROPN
eurjchem-1239	235	34	;	;	PUNCT
eurjchem-1239	235	35	montgomery	montgomery	PROPN
eurjchem-1239	235	36	,	,	PUNCT
eurjchem-1239	235	37	jr	jr	PROPN
eurjchem-1239	235	38	.	.	PROPN
eurjchem-1239	235	39	,	,	PUNCT
eurjchem-1239	235	40	j.	j.	PROPN
eurjchem-1239	235	41	a.	a.	PROPN
eurjchem-1239	235	42	;	;	PUNCT
eurjchem-1239	235	43	vreven	vreven	VERB
eurjchem-1239	235	44	,	,	PUNCT
eurjchem-1239	235	45	t.	t.	PROPN
eurjchem-1239	235	46	;	;	PUNCT
eurjchem-1239	235	47	kudin	kudin	PROPN
eurjchem-1239	235	48	,	,	PUNCT
eurjchem-1239	235	49	k.	k.	PROPN
eurjchem-1239	235	50	n.	n.	PROPN
eurjchem-1239	235	51	;	;	PUNCT
eurjchem-1239	235	52	burant	burant	PROPN
eurjchem-1239	235	53	,	,	PUNCT
eurjchem-1239	235	54	j.	j.	PROPN
eurjchem-1239	235	55	c.	c.	PROPN
eurjchem-1239	235	56	;	;	PUNCT
eurjchem-1239	235	57	millam	millam	PROPN
eurjchem-1239	235	58	,	,	PUNCT
eurjchem-1239	235	59	j.	j.	PROPN
eurjchem-1239	235	60	m.	m.	PROPN
eurjchem-1239	235	61	;	;	PUNCT
eurjchem-1239	235	62	iyengar	iyengar	PROPN
eurjchem-1239	235	63	,	,	PUNCT
eurjchem-1239	235	64	s.	s.	PROPN
eurjchem-1239	235	65	s.	s.	PROPN
eurjchem-1239	235	66	;	;	PUNCT
eurjchem-1239	235	67	tomasi	tomasi	PROPN
eurjchem-1239	235	68	,	,	PUNCT
eurjchem-1239	235	69	j.	j.	PROPN
eurjchem-1239	235	70	;	;	PUNCT
eurjchem-1239	235	71	barone	barone	PROPN
eurjchem-1239	235	72	,	,	PUNCT
eurjchem-1239	235	73	v.	v.	PROPN
eurjchem-1239	235	74	;	;	PUNCT
eurjchem-1239	235	75	mennucci	mennucci	PROPN
eurjchem-1239	235	76	,	,	PUNCT
eurjchem-1239	235	77	b.	b.	PROPN
eurjchem-1239	235	78	;	;	PUNCT
eurjchem-1239	235	79	cossi	cossi	PROPN
eurjchem-1239	235	80	,	,	PUNCT
eurjchem-1239	235	81	m.	m.	NOUN
eurjchem-1239	235	82	;	;	PUNCT
eurjchem-1239	235	83	scalmani	scalmani	PROPN
eurjchem-1239	235	84	,	,	PUNCT
eurjchem-1239	235	85	g.	g.	PROPN
eurjchem-1239	235	86	;	;	PUNCT
eurjchem-1239	235	87	rega	rega	PROPN
eurjchem-1239	235	88	,	,	PUNCT
eurjchem-1239	235	89	n.	n.	NOUN
eurjchem-1239	235	90	;	;	PUNCT
eurjchem-1239	235	91	petersson	petersson	PROPN
eurjchem-1239	235	92	,	,	PUNCT
eurjchem-1239	235	93	g.	g.	PROPN
eurjchem-1239	235	94	a.	a.	PROPN
eurjchem-1239	235	95	;	;	PUNCT
eurjchem-1239	235	96	nakatsuji	nakatsuji	PROPN
eurjchem-1239	235	97	,	,	PUNCT
eurjchem-1239	235	98	h.	h.	PROPN
eurjchem-1239	235	99	;	;	PUNCT
eurjchem-1239	235	100	hada	hada	PROPN
eurjchem-1239	235	101	,	,	PUNCT
eurjchem-1239	235	102	m.	m.	NOUN
eurjchem-1239	235	103	;	;	PUNCT
eurjchem-1239	235	104	ehara	ehara	PROPN
eurjchem-1239	235	105	,	,	PUNCT
eurjchem-1239	235	106	m.	m.	NOUN
eurjchem-1239	235	107	;	;	PUNCT
eurjchem-1239	235	108	toyota	toyota	PROPN
eurjchem-1239	235	109	,	,	PUNCT
eurjchem-1239	235	110	k.	k.	PROPN
eurjchem-1239	235	111	;	;	PUNCT
eurjchem-1239	235	112	fukuda	fukuda	PROPN
eurjchem-1239	235	113	,	,	PUNCT
eurjchem-1239	235	114	r.	r.	PROPN
eurjchem-1239	235	115	;	;	PUNCT
eurjchem-1239	235	116	hasegawa	hasegawa	PROPN
eurjchem-1239	235	117	,	,	PUNCT
eurjchem-1239	235	118	j.	j.	PROPN
eurjchem-1239	235	119	;	;	PUNCT
eurjchem-1239	235	120	ishida	ishida	PROPN
eurjchem-1239	235	121	,	,	PUNCT
eurjchem-1239	235	122	m.	m.	NOUN
eurjchem-1239	235	123	;	;	PUNCT
eurjchem-1239	235	124	nakajima	nakajima	PROPN
eurjchem-1239	235	125	,	,	PUNCT
eurjchem-1239	235	126	t.	t.	PROPN
eurjchem-1239	235	127	;	;	PUNCT
eurjchem-1239	235	128	honda	honda	NOUN
eurjchem-1239	235	129	,	,	PUNCT
eurjchem-1239	235	130	y.	y.	PROPN
eurjchem-1239	235	131	;	;	PUNCT
eurjchem-1239	235	132	kitao	kitao	PROPN
eurjchem-1239	235	133	,	,	PUNCT
eurjchem-1239	235	134	o.	o.	PROPN
eurjchem-1239	235	135	;	;	PUNCT
eurjchem-1239	235	136	nakai	nakai	PROPN
eurjchem-1239	235	137	,	,	PUNCT
eurjchem-1239	235	138	h.	h.	PROPN
eurjchem-1239	235	139	;	;	PUNCT
eurjchem-1239	235	140	klene	klene	PROPN
eurjchem-1239	235	141	,	,	PUNCT
eurjchem-1239	235	142	m.	m.	NOUN
eurjchem-1239	235	143	;	;	PUNCT
eurjchem-1239	235	144	li	li	PROPN
eurjchem-1239	235	145	,	,	PUNCT
eurjchem-1239	235	146	x.	x.	PROPN
eurjchem-1239	235	147	;	;	PUNCT
eurjchem-1239	235	148	knox	knox	PROPN
eurjchem-1239	235	149	,	,	PUNCT
eurjchem-1239	235	150	j.	j.	PROPN
eurjchem-1239	235	151	e.	e.	PROPN
eurjchem-1239	235	152	;	;	PUNCT
eurjchem-1239	235	153	p.	p.	PROPN
eurjchem-1239	235	154	hratchian	hratchian	PROPN
eurjchem-1239	235	155	,	,	PUNCT
eurjchem-1239	235	156	h.	h.	PROPN
eurjchem-1239	235	157	;	;	PUNCT
eurjchem-1239	235	158	cross	cross	PROPN
eurjchem-1239	235	159	,	,	PUNCT
eurjchem-1239	235	160	j.	j.	PROPN
eurjchem-1239	235	161	b.	b.	PROPN
eurjchem-1239	235	162	;	;	PUNCT
eurjchem-1239	235	163	adamo	adamo	PROPN
eurjchem-1239	235	164	,	,	PUNCT
eurjchem-1239	235	165	c.	c.	PROPN
eurjchem-1239	235	166	;	;	PUNCT
eurjchem-1239	235	167	jaramillo	jaramillo	PROPN
eurjchem-1239	235	168	,	,	PUNCT
eurjchem-1239	235	169	j.	j.	PROPN
eurjchem-1239	235	170	;	;	PUNCT
eurjchem-1239	235	171	gomperts	gomperts	PROPN
eurjchem-1239	235	172	,	,	PUNCT
eurjchem-1239	235	173	r.	r.	PROPN
eurjchem-1239	235	174	;	;	PUNCT
eurjchem-1239	235	175	stratmann	stratmann	PROPN
eurjchem-1239	235	176	,	,	PUNCT
eurjchem-1239	235	177	r.	r.	PROPN
eurjchem-1239	235	178	e.	e.	PROPN
eurjchem-1239	235	179	;	;	PUNCT
eurjchem-1239	235	180	yazyev	yazyev	PROPN
eurjchem-1239	235	181	,	,	PUNCT
eurjchem-1239	235	182	o.	o.	PROPN
eurjchem-1239	235	183	;	;	PUNCT
eurjchem-1239	235	184	austin	austin	PROPN
eurjchem-1239	235	185	,	,	PUNCT
eurjchem-1239	235	186	a.	a.	PROPN
eurjchem-1239	235	187	j.	j.	PROPN
eurjchem-1239	235	188	,	,	PUNCT
eurjchem-1239	235	189	cammi	cammi	PROPN
eurjchem-1239	235	190	,	,	PUNCT
eurjchem-1239	235	191	r.	r.	PROPN
eurjchem-1239	235	192	;	;	PUNCT
eurjchem-1239	235	193	pomelli	pomelli	PROPN
eurjchem-1239	235	194	,	,	PUNCT
eurjchem-1239	235	195	c.	c.	NOUN
eurjchem-1239	235	196	;	;	PUNCT
eurjchem-1239	235	197	ochterski	ochterski	PROPN
eurjchem-1239	235	198	,	,	PUNCT
eurjchem-1239	235	199	j.	j.	PROPN
eurjchem-1239	235	200	w.	w.	PROPN
eurjchem-1239	235	201	;	;	PUNCT
eurjchem-1239	235	202	ayala	ayala	PROPN
eurjchem-1239	235	203	,	,	PUNCT
eurjchem-1239	235	204	p.	p.	PROPN
eurjchem-1239	235	205	y.	y.	PROPN
eurjchem-1239	235	206	;	;	PUNCT
eurjchem-1239	235	207	morokuma	morokuma	PROPN
eurjchem-1239	235	208	,	,	PUNCT
eurjchem-1239	235	209	k.	k.	PROPN
eurjchem-1239	235	210	;	;	PUNCT
eurjchem-1239	235	211	voth	voth	PROPN
eurjchem-1239	235	212	,	,	PUNCT
eurjchem-1239	235	213	g.	g.	PROPN
eurjchem-1239	235	214	a.	a.	PROPN
eurjchem-1239	235	215	;	;	PUNCT
eurjchem-1239	235	216	salvador	salvador	PROPN
eurjchem-1239	235	217	,	,	PUNCT
eurjchem-1239	235	218	p.	p.	PROPN
eurjchem-1239	235	219	;	;	PUNCT
eurjchem-1239	235	220	dannenberg	dannenberg	PROPN
eurjchem-1239	235	221	,	,	PUNCT
eurjchem-1239	235	222	j.	j.	PROPN
eurjchem-1239	235	223	j.	j.	PROPN
eurjchem-1239	235	224	;	;	PUNCT
eurjchem-1239	235	225	zakrzewski	zakrzewski	PROPN
eurjchem-1239	235	226	,	,	PUNCT
eurjchem-1239	235	227	v.	v.	PROPN
eurjchem-1239	235	228	g.	g.	PROPN
eurjchem-1239	235	229	;	;	PUNCT
eurjchem-1239	235	230	dapprich	dapprich	PROPN
eurjchem-1239	235	231	,	,	PUNCT
eurjchem-1239	235	232	s.	s.	PROPN
eurjchem-1239	235	233	;	;	PUNCT
eurjchem-1239	235	234	daniels	daniels	PROPN
eurjchem-1239	235	235	,	,	PUNCT
eurjchem-1239	235	236	a.	a.	PROPN
eurjchem-1239	235	237	d.	d.	PROPN
eurjchem-1239	235	238	;	;	PUNCT
eurjchem-1239	235	239	strain	strain	NOUN
eurjchem-1239	235	240	,	,	PUNCT
eurjchem-1239	235	241	m.	m.	NOUN
eurjchem-1239	235	242	c.	c.	PROPN
eurjchem-1239	235	243	;	;	PUNCT
eurjchem-1239	235	244	farkas	farkas	PROPN
eurjchem-1239	235	245	,	,	PUNCT
eurjchem-1239	235	246	o.	o.	PROPN
eurjchem-1239	235	247	;	;	PUNCT
eurjchem-1239	235	248	malick	malick	PROPN
eurjchem-1239	235	249	,	,	PUNCT
eurjchem-1239	235	250	d.	d.	PROPN
eurjchem-1239	235	251	k.	k.	PROPN
eurjchem-1239	235	252	;	;	PUNCT
eurjchem-1239	235	253	rabuck	rabuck	VERB
eurjchem-1239	235	254	,	,	PUNCT
eurjchem-1239	235	255	a.	a.	PROPN
eurjchem-1239	235	256	d.	d.	PROPN
eurjchem-1239	235	257	;	;	PUNCT
eurjchem-1239	235	258	raghavachari	raghavachari	PROPN
eurjchem-1239	235	259	,	,	PUNCT
eurjchem-1239	235	260	k.	k.	PROPN
eurjchem-1239	235	261	;	;	PUNCT
eurjchem-1239	235	262	foresman	foresman	PROPN
eurjchem-1239	235	263	,	,	PUNCT
eurjchem-1239	235	264	j.	j.	PROPN
eurjchem-1239	235	265	b.	b.	PROPN
eurjchem-1239	235	266	;	;	PUNCT
eurjchem-1239	235	267	ortiz	ortiz	PROPN
eurjchem-1239	235	268	,	,	PUNCT
eurjchem-1239	235	269	j.	j.	PROPN
eurjchem-1239	235	270	v.	v.	PROPN
eurjchem-1239	235	271	;	;	PUNCT
eurjchem-1239	235	272	cui	cui	PROPN
eurjchem-1239	235	273	,	,	PUNCT
eurjchem-1239	235	274	q.	q.	PROPN
eurjchem-1239	235	275	;	;	PUNCT
eurjchem-1239	235	276	baboul	baboul	ADJ
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eurjchem-1239	235	278	a.	a.	NOUN
eurjchem-1239	235	279	g.	g.	PROPN
eurjchem-1239	235	280	;	;	PUNCT
eurjchem-1239	235	281	clifford	clifford	PROPN
eurjchem-1239	235	282	,	,	PUNCT
eurjchem-1239	235	283	s.	s.	PROPN
eurjchem-1239	235	284	;	;	PUNCT
eurjchem-1239	235	285	cioslowski	cioslowski	PROPN
eurjchem-1239	235	286	,	,	PUNCT
eurjchem-1239	235	287	j.	j.	PROPN
eurjchem-1239	235	288	;	;	PUNCT
eurjchem-1239	235	289	stefanov	stefanov	PROPN
eurjchem-1239	235	290	,	,	PUNCT
eurjchem-1239	235	291	b.	b.	PROPN
eurjchem-1239	235	292	b.	b.	PROPN
eurjchem-1239	235	293	;	;	PUNCT
eurjchem-1239	236	1	liu	liu	PROPN
eurjchem-1239	236	2	,	,	PUNCT
eurjchem-1239	236	3	g.	g.	PROPN
eurjchem-1239	236	4	;	;	PUNCT
eurjchem-1239	236	5	liashenko	liashenko	PROPN
eurjchem-1239	236	6	,	,	PUNCT
eurjchem-1239	236	7	a.	a.	NOUN
eurjchem-1239	236	8	;	;	PUNCT
eurjchem-1239	236	9	al‐yassiry	al‐yassiry	NUM
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eurjchem-1239	236	14	journal	journal	PROPN
eurjchem-1239	236	15	of	of	ADP
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eurjchem-1239	236	17	6	6	NUM
eurjchem-1239	236	18	(	(	PUNCT
eurjchem-1239	236	19	3	3	NUM
eurjchem-1239	236	20	)	)	PUNCT
eurjchem-1239	236	21	(	(	PUNCT
eurjchem-1239	236	22	2015	2015	NUM
eurjchem-1239	236	23	)	)	PUNCT
eurjchem-1239	236	24	261‐269	261‐269	PROPN
eurjchem-1239	236	25	269	269	NUM
eurjchem-1239	236	26	piskorz	piskorz	ADJ
eurjchem-1239	236	27	,	,	PUNCT
eurjchem-1239	236	28	p.	p.	NOUN
eurjchem-1239	236	29	;	;	PUNCT
eurjchem-1239	236	30	komaromi	komaromi	NOUN
eurjchem-1239	236	31	,	,	PUNCT
eurjchem-1239	236	32	i.	i.	NOUN
eurjchem-1239	236	33	;	;	PUNCT
eurjchem-1239	236	34	martin	martin	PROPN
eurjchem-1239	236	35	,	,	PUNCT
eurjchem-1239	236	36	r.	r.	PROPN
eurjchem-1239	236	37	l.	l.	PROPN
eurjchem-1239	236	38	;	;	PUNCT
eurjchem-1239	236	39	fox	fox	PROPN
eurjchem-1239	236	40	,	,	PUNCT
eurjchem-1239	236	41	d.	d.	PROPN
eurjchem-1239	236	42	j.	j.	PROPN
eurjchem-1239	236	43	;	;	PUNCT
eurjchem-1239	236	44	keith	keith	PROPN
eurjchem-1239	236	45	,	,	PUNCT
eurjchem-1239	236	46	t.	t.	PROPN
eurjchem-1239	236	47	;	;	PUNCT
eurjchem-1239	236	48	al‐laham	al‐laham	PROPN
eurjchem-1239	236	49	,	,	PUNCT
eurjchem-1239	236	50	m.	m.	NOUN
eurjchem-1239	236	51	a.	a.	PROPN
eurjchem-1239	236	52	;	;	PUNCT
eurjchem-1239	236	53	peng	peng	PROPN
eurjchem-1239	236	54	,	,	PUNCT
eurjchem-1239	236	55	c.	c.	PROPN
eurjchem-1239	236	56	y.	y.	PROPN
eurjchem-1239	236	57	;	;	PUNCT
eurjchem-1239	236	58	nanayakkara	nanayakkara	PROPN
eurjchem-1239	236	59	,	,	PUNCT
eurjchem-1239	236	60	a.	a.	NOUN
eurjchem-1239	236	61	;	;	PUNCT
eurjchem-1239	236	62	challacombe	challacombe	ADJ
eurjchem-1239	236	63	,	,	PUNCT
eurjchem-1239	236	64	m.	m.	NOUN
eurjchem-1239	236	65	;	;	PUNCT
eurjchem-1239	236	66	gill	gill	PROPN
eurjchem-1239	236	67	,	,	PUNCT
eurjchem-1239	236	68	p.	p.	PROPN
eurjchem-1239	236	69	m.	m.	PROPN
eurjchem-1239	236	70	w.	w.	PROPN
eurjchem-1239	236	71	;	;	PUNCT
eurjchem-1239	236	72	johnson	johnson	PROPN
eurjchem-1239	236	73	,	,	PUNCT
eurjchem-1239	236	74	b.	b.	PROPN
eurjchem-1239	236	75	;	;	PUNCT
eurjchem-1239	236	76	chen	chen	PROPN
eurjchem-1239	236	77	,	,	PUNCT
eurjchem-1239	236	78	w.	w.	PROPN
eurjchem-1239	236	79	;	;	PUNCT
eurjchem-1239	236	80	wong	wong	PROPN
eurjchem-1239	236	81	,	,	PUNCT
eurjchem-1239	236	82	m.	m.	PROPN
eurjchem-1239	236	83	w.	w.	PROPN
eurjchem-1239	236	84	;	;	PUNCT
eurjchem-1239	236	85	gonzalez	gonzalez	PROPN
eurjchem-1239	236	86	,	,	PUNCT
eurjchem-1239	236	87	c.	c.	PROPN
eurjchem-1239	236	88	;	;	PUNCT
eurjchem-1239	236	89	and	and	CCONJ
eurjchem-1239	236	90	pople	pople	NOUN
eurjchem-1239	236	91	,	,	PUNCT
eurjchem-1239	236	92	j.	j.	PROPN
eurjchem-1239	236	93	a.	a.	PROPN
eurjchem-1239	236	94	;	;	PUNCT
eurjchem-1239	236	95	gaussian	gaussian	PROPN
eurjchem-1239	236	96	,	,	PUNCT
eurjchem-1239	236	97	inc	inc	PROPN
eurjchem-1239	236	98	.	.	PROPN
eurjchem-1239	236	99	pittsburgh	pittsburgh	PROPN
eurjchem-1239	236	100	,	,	PUNCT
eurjchem-1239	236	101	pa	pa	PROPN
eurjchem-1239	236	102	,	,	PUNCT
eurjchem-1239	236	103	2003	2003	NUM
eurjchem-1239	236	104	.	.	PUNCT
eurjchem-1239	237	1	[	[	X
eurjchem-1239	237	2	29	29	NUM
eurjchem-1239	237	3	]	]	PUNCT
eurjchem-1239	237	4	.	.	PUNCT
eurjchem-1239	238	1	dewar	dewar	PROPN
eurjchem-1239	238	2	,	,	PUNCT
eurjchem-1239	238	3	m.	m.	NOUN
eurjchem-1239	238	4	j.	j.	PROPN
eurjchem-1239	238	5	s.	s.	PROPN
eurjchem-1239	239	1	the	the	DET
eurjchem-1239	239	2	molecular	molecular	ADJ
eurjchem-1239	239	3	orbital	orbital	ADJ
eurjchem-1239	239	4	theory	theory	NOUN
eurjchem-1239	239	5	of	of	ADP
eurjchem-1239	239	6	organic	organic	ADJ
eurjchem-1239	239	7	chemistry	chemistry	NOUN
eurjchem-1239	239	8	,	,	PUNCT
eurjchem-1239	239	9	mcgraw‐hill	mcgraw‐hill	PROPN
eurjchem-1239	239	10	,	,	PUNCT
eurjchem-1239	239	11	n.	n.	PROPN
eurjchem-1239	239	12	york	york	PROPN
eurjchem-1239	239	13	,	,	PUNCT
eurjchem-1239	239	14	1969	1969	NUM
eurjchem-1239	239	15	,	,	PUNCT
eurjchem-1239	239	16	pp	pp	ADV
eurjchem-1239	239	17	.	.	PUNCT
eurjchem-1239	240	1	169‐190	169‐190	NUM
eurjchem-1239	240	2	.	.	PUNCT