id	sid	tid	token	lemma	pos
eurjchem-1561	1	1	untitled	untitle	VERB
eurjchem-1561	1	2	european	european	PROPN
eurjchem-1561	1	3	journal	journal	PROPN
eurjchem-1561	1	4	of	of	ADP
eurjchem-1561	1	5	chemistry	chemistry	NOUN
eurjchem-1561	1	6	8	8	NUM
eurjchem-1561	1	7	(	(	PUNCT
eurjchem-1561	1	8	3	3	NUM
eurjchem-1561	1	9	)	)	PUNCT
eurjchem-1561	1	10	(	(	PUNCT
eurjchem-1561	1	11	2017	2017	NUM
eurjchem-1561	1	12	)	)	PUNCT
eurjchem-1561	1	13	288‐292	288‐292	NUM
eurjchem-1561	1	14	european	european	PROPN
eurjchem-1561	1	15	journal	journal	PROPN
eurjchem-1561	1	16	of	of	ADP
eurjchem-1561	1	17	chemistry	chemistry	NOUN
eurjchem-1561	1	18	issn	issn	PROPN
eurjchem-1561	1	19	2153‐2249	2153‐2249	PROPN
eurjchem-1561	1	20	(	(	PUNCT
eurjchem-1561	1	21	print	print	NOUN
eurjchem-1561	1	22	)	)	PUNCT
eurjchem-1561	1	23	/	/	SYM
eurjchem-1561	1	24	issn	issn	PROPN
eurjchem-1561	1	25	2153‐2257	2153‐2257	NUM
eurjchem-1561	1	26	(	(	PUNCT
eurjchem-1561	1	27	online	online	ADJ
eurjchem-1561	1	28	)	)	PUNCT
eurjchem-1561	1	29			NOUN
eurjchem-1561	1	30	2017	2017	NUM
eurjchem-1561	1	31	atlanta	atlanta	PROPN
eurjchem-1561	1	32	publishing	publishing	PROPN
eurjchem-1561	1	33	house	house	PROPN
eurjchem-1561	1	34	llc	llc	PROPN
eurjchem-1561	1	35	‐	‐	PUNCT
eurjchem-1561	1	36	all	all	DET
eurjchem-1561	1	37	rights	right	NOUN
eurjchem-1561	1	38	reserved	reserve	VERB
eurjchem-1561	1	39	‐	‐	NOUN
eurjchem-1561	1	40	printed	print	VERB
eurjchem-1561	1	41	in	in	ADP
eurjchem-1561	1	42	the	the	DET
eurjchem-1561	1	43	usa	usa	PROPN
eurjchem-1561	1	44	http://dx.doi.org/10.5155/eurjchem.8.3.288-292.1561	http://dx.doi.org/10.5155/eurjchem.8.3.288-292.1561	PROPN
eurjchem-1561	1	45	european	european	PROPN
eurjchem-1561	1	46	journal	journal	PROPN
eurjchem-1561	1	47	of	of	ADP
eurjchem-1561	1	48	chemistry	chemistry	PROPN
eurjchem-1561	1	49	journal	journal	PROPN
eurjchem-1561	1	50	webpage	webpage	NOUN
eurjchem-1561	1	51	:	:	PUNCT
eurjchem-1561	1	52	www.eurjchem.com	www.eurjchem.com	X
eurjchem-1561	2	1	c‐c	c‐c	INTJ
eurjchem-1561	2	2	and	and	CCONJ
eurjchem-1561	2	3	c‐h	c‐h	PROPN
eurjchem-1561	2	4	bond	bond	NOUN
eurjchem-1561	2	5	cleavage	cleavage	NOUN
eurjchem-1561	2	6	reactions	reaction	NOUN
eurjchem-1561	2	7	in	in	ADP
eurjchem-1561	2	8	the	the	DET
eurjchem-1561	2	9	chrysene	chrysene	NOUN
eurjchem-1561	2	10	and	and	CCONJ
eurjchem-1561	2	11	perylene	perylene	ADJ
eurjchem-1561	2	12	aromatic	aromatic	ADJ
eurjchem-1561	2	13	molecules	molecule	NOUN
eurjchem-1561	2	14	:	:	PUNCT
eurjchem-1561	2	15	an	an	DET
eurjchem-1561	2	16	ab‐initio	ab‐initio	NOUN
eurjchem-1561	2	17	density	density	NOUN
eurjchem-1561	2	18	functional	functional	ADJ
eurjchem-1561	2	19	theory	theory	NOUN
eurjchem-1561	2	20	study	study	NOUN
eurjchem-1561	2	21	muthana	muthana	PROPN
eurjchem-1561	2	22	abduljabbar	abduljabbar	PROPN
eurjchem-1561	2	23	shanshal	shanshal	VERB
eurjchem-1561	2	24	*	*	PUNCT
eurjchem-1561	2	25	and	and	CCONJ
eurjchem-1561	2	26	qhatan	qhatan	PROPN
eurjchem-1561	2	27	adnan	adnan	PROPN
eurjchem-1561	2	28	yusuf	yusuf	PROPN
eurjchem-1561	2	29	department	department	PROPN
eurjchem-1561	2	30	of	of	ADP
eurjchem-1561	2	31	chemistry	chemistry	NOUN
eurjchem-1561	2	32	,	,	PUNCT
eurjchem-1561	2	33	college	college	NOUN
eurjchem-1561	2	34	of	of	ADP
eurjchem-1561	2	35	science	science	NOUN
eurjchem-1561	2	36	,	,	PUNCT
eurjchem-1561	2	37	university	university	NOUN
eurjchem-1561	2	38	of	of	ADP
eurjchem-1561	2	39	baghdad	baghdad	PROPN
eurjchem-1561	2	40	,	,	PUNCT
eurjchem-1561	2	41	jadirriya	jadirriya	NOUN
eurjchem-1561	2	42	,	,	PUNCT
eurjchem-1561	2	43	baghdad	baghdad	PROPN
eurjchem-1561	2	44	,	,	PUNCT
eurjchem-1561	2	45	00964‐01	00964‐01	NUM
eurjchem-1561	2	46	,	,	PUNCT
eurjchem-1561	2	47	iraq	iraq	PROPN
eurjchem-1561	2	48	dedicated	dedicate	VERB
eurjchem-1561	2	49	to	to	PART
eurjchem-1561	2	50	prof	prof	PROPN
eurjchem-1561	2	51	.	.	PUNCT
eurjchem-1561	3	1	rehab	rehab	PROPN
eurjchem-1561	3	2	m.	m.	NOUN
eurjchem-1561	3	3	kubba	kubba	PROPN
eurjchem-1561	3	4	,	,	PUNCT
eurjchem-1561	3	5	university	university	NOUN
eurjchem-1561	3	6	of	of	ADP
eurjchem-1561	3	7	baghdad	baghdad	PROPN
eurjchem-1561	3	8	*	*	PUNCT
eurjchem-1561	3	9	corresponding	correspond	VERB
eurjchem-1561	3	10	author	author	NOUN
eurjchem-1561	3	11	at	at	ADP
eurjchem-1561	3	12	:	:	PUNCT
eurjchem-1561	3	13	department	department	NOUN
eurjchem-1561	3	14	of	of	ADP
eurjchem-1561	3	15	chemistry	chemistry	NOUN
eurjchem-1561	3	16	,	,	PUNCT
eurjchem-1561	3	17	college	college	NOUN
eurjchem-1561	3	18	of	of	ADP
eurjchem-1561	3	19	science	science	NOUN
eurjchem-1561	3	20	,	,	PUNCT
eurjchem-1561	3	21	university	university	NOUN
eurjchem-1561	3	22	of	of	ADP
eurjchem-1561	3	23	baghdad	baghdad	PROPN
eurjchem-1561	3	24	,	,	PUNCT
eurjchem-1561	3	25	jadirriya	jadirriya	NOUN
eurjchem-1561	3	26	,	,	PUNCT
eurjchem-1561	3	27	baghdad	baghdad	PROPN
eurjchem-1561	3	28	,	,	PUNCT
eurjchem-1561	3	29	00964‐01	00964‐01	NUM
eurjchem-1561	3	30	,	,	PUNCT
eurjchem-1561	3	31	iraq	iraq	PROPN
eurjchem-1561	3	32	.	.	PUNCT
eurjchem-1561	4	1	tel	tel	PROPN
eurjchem-1561	4	2	.	.	PUNCT
eurjchem-1561	4	3	:	:	PUNCT
eurjchem-1561	5	1	+964.790.2824400	+964.790.2824400	X
eurjchem-1561	5	2	.	.	PUNCT
eurjchem-1561	6	1	fax	fax	NOUN
eurjchem-1561	6	2	:	:	PUNCT
eurjchem-1561	6	3	+964.790.2824400	+964.790.2824400	NOUN
eurjchem-1561	6	4	.	.	PUNCT
eurjchem-1561	6	5	e‐mail	e‐mail	PUNCT
eurjchem-1561	7	1	address	address	NOUN
eurjchem-1561	7	2	:	:	PUNCT
eurjchem-1561	7	3	mshanshal2003@yahoo.com	mshanshal2003@yahoo.com	X
eurjchem-1561	8	1	(	(	PUNCT
eurjchem-1561	8	2	m.a	m.a	PROPN
eurjchem-1561	8	3	.	.	PROPN
eurjchem-1561	8	4	shanshal	shanshal	PROPN
eurjchem-1561	8	5	)	)	PUNCT
eurjchem-1561	8	6	.	.	PUNCT
eurjchem-1561	9	1	article	article	NOUN
eurjchem-1561	9	2	information	information	PROPN
eurjchem-1561	9	3	abstract	abstract	ADJ
eurjchem-1561	9	4	doi	doi	PROPN
eurjchem-1561	9	5	:	:	PUNCT
eurjchem-1561	9	6	 	 	SPACE
eurjchem-1561	9	7	10.5155	10.5155	NUM
eurjchem-1561	9	8	/	/	SYM
eurjchem-1561	9	9	eurjchem.8.3.288	eurjchem.8.3.288	PROPN
eurjchem-1561	9	10	-	-	PUNCT
eurjchem-1561	9	11	292.1561	292.1561	NUM
eurjchem-1561	9	12	received	receive	VERB
eurjchem-1561	9	13	:	:	PUNCT
eurjchem-1561	9	14	07	07	NUM
eurjchem-1561	9	15	march	march	PROPN
eurjchem-1561	9	16	2017	2017	NUM
eurjchem-1561	9	17	received	receive	VERB
eurjchem-1561	9	18	in	in	ADP
eurjchem-1561	9	19	revised	revise	VERB
eurjchem-1561	9	20	form	form	NOUN
eurjchem-1561	9	21	:	:	PUNCT
eurjchem-1561	9	22	05	05	NUM
eurjchem-1561	9	23	july	july	PROPN
eurjchem-1561	9	24	2017	2017	NUM
eurjchem-1561	9	25	accepted	accept	VERB
eurjchem-1561	9	26	:	:	PUNCT
eurjchem-1561	9	27	05	05	NUM
eurjchem-1561	9	28	august	august	PROPN
eurjchem-1561	9	29	2017	2017	NUM
eurjchem-1561	9	30	published	publish	VERB
eurjchem-1561	9	31	online	online	ADV
eurjchem-1561	9	32	:	:	PUNCT
eurjchem-1561	9	33	30	30	NUM
eurjchem-1561	9	34	september	september	PROPN
eurjchem-1561	9	35	2017	2017	NUM
eurjchem-1561	9	36	printed	print	VERB
eurjchem-1561	9	37	:	:	PUNCT
eurjchem-1561	9	38	30	30	NUM
eurjchem-1561	9	39	september	september	PROPN
eurjchem-1561	9	40	2017	2017	NUM
eurjchem-1561	9	41	  	  	SPACE
eurjchem-1561	9	42	the	the	DET
eurjchem-1561	9	43	ab‐initio	ab‐initio	PROPN
eurjchem-1561	9	44	dft	dft	PROPN
eurjchem-1561	9	45	(	(	PUNCT
eurjchem-1561	9	46	b3lyp	b3lyp	NOUN
eurjchem-1561	9	47	)	)	PUNCT
eurjchem-1561	9	48	method	method	NOUN
eurjchem-1561	9	49	is	be	AUX
eurjchem-1561	9	50	applied	apply	VERB
eurjchem-1561	9	51	for	for	ADP
eurjchem-1561	9	52	the	the	DET
eurjchem-1561	9	53	study	study	NOUN
eurjchem-1561	9	54	of	of	ADP
eurjchem-1561	9	55	c‐c	c‐c	PROPN
eurjchem-1561	9	56	and	and	CCONJ
eurjchem-1561	9	57	c‐h	c‐h	PROPN
eurjchem-1561	9	58	bond	bond	NOUN
eurjchem-1561	9	59	cleavage	cleavage	NOUN
eurjchem-1561	9	60	reactions	reaction	NOUN
eurjchem-1561	9	61	in	in	ADP
eurjchem-1561	9	62	chrysene	chrysene	NOUN
eurjchem-1561	9	63	and	and	CCONJ
eurjchem-1561	9	64	perylene	perylene	ADJ
eurjchem-1561	9	65	aromatic	aromatic	ADJ
eurjchem-1561	9	66	molecules	molecule	NOUN
eurjchem-1561	9	67	.	.	PUNCT
eurjchem-1561	10	1	it	it	PRON
eurjchem-1561	10	2	is	be	AUX
eurjchem-1561	10	3	found	find	VERB
eurjchem-1561	10	4	that	that	SCONJ
eurjchem-1561	10	5	,	,	PUNCT
eurjchem-1561	10	6	the	the	DET
eurjchem-1561	10	7	c‐c	c‐c	PROPN
eurjchem-1561	10	8	bond	bond	NOUN
eurjchem-1561	10	9	cleavage	cleavage	NOUN
eurjchem-1561	10	10	proceeds	proceed	NOUN
eurjchem-1561	10	11	via	via	ADP
eurjchem-1561	10	12	a	a	DET
eurjchem-1561	10	13	singlet	singlet	ADJ
eurjchem-1561	10	14	aromatic	aromatic	ADJ
eurjchem-1561	10	15	transition	transition	NOUN
eurjchem-1561	10	16	state	state	NOUN
eurjchem-1561	10	17	,	,	PUNCT
eurjchem-1561	10	18	compelled	compel	VERB
eurjchem-1561	10	19	through	through	ADP
eurjchem-1561	10	20	a	a	DET
eurjchem-1561	10	21	disrotatoric	disrotatoric	ADJ
eurjchem-1561	10	22	ring	ring	NOUN
eurjchem-1561	10	23	opening	opening	NOUN
eurjchem-1561	10	24	reaction	reaction	NOUN
eurjchem-1561	10	25	.	.	PUNCT
eurjchem-1561	11	1	a	a	DET
eurjchem-1561	11	2	suprafacial	suprafacial	ADJ
eurjchem-1561	11	3	h	h	NOUN
eurjchem-1561	11	4	atom	atom	NOUN
eurjchem-1561	11	5	shift	shift	NOUN
eurjchem-1561	11	6	follows	follow	VERB
eurjchem-1561	11	7	the	the	DET
eurjchem-1561	11	8	transition	transition	NOUN
eurjchem-1561	11	9	state	state	NOUN
eurjchem-1561	11	10	in	in	ADP
eurjchem-1561	11	11	some	some	PRON
eurjchem-1561	11	12	of	of	ADP
eurjchem-1561	11	13	these	these	DET
eurjchem-1561	11	14	reactions	reaction	NOUN
eurjchem-1561	11	15	,	,	PUNCT
eurjchem-1561	11	16	where	where	SCONJ
eurjchem-1561	11	17	the	the	DET
eurjchem-1561	11	18	formation	formation	NOUN
eurjchem-1561	11	19	of	of	ADP
eurjchem-1561	11	20	a	a	DET
eurjchem-1561	11	21	methylene	methylene	NOUN
eurjchem-1561	11	22	‐ch2	‐ch2	NOUN
eurjchem-1561	11	23	,	,	PUNCT
eurjchem-1561	11	24	acetylenyl‐	acetylenyl‐	PROPN
eurjchem-1561	11	25	,	,	PUNCT
eurjchem-1561	11	26	allenyl‐	allenyl‐	PROPN
eurjchem-1561	11	27	or	or	CCONJ
eurjchem-1561	11	28	butadienyl‐	butadienyl‐	NOUN
eurjchem-1561	11	29	moiety	moiety	NOUN
eurjchem-1561	11	30	in	in	ADP
eurjchem-1561	11	31	the	the	DET
eurjchem-1561	11	32	final	final	ADJ
eurjchem-1561	11	33	product	product	NOUN
eurjchem-1561	11	34	is	be	AUX
eurjchem-1561	11	35	possible	possible	ADJ
eurjchem-1561	11	36	.	.	PUNCT
eurjchem-1561	12	1	activation	activation	NOUN
eurjchem-1561	12	2	energies	energy	NOUN
eurjchem-1561	12	3	are	be	AUX
eurjchem-1561	12	4	calculated	calculate	VERB
eurjchem-1561	12	5	for	for	ADP
eurjchem-1561	12	6	the	the	DET
eurjchem-1561	12	7	ring	ring	NOUN
eurjchem-1561	12	8	opening	opening	NOUN
eurjchem-1561	12	9	and	and	CCONJ
eurjchem-1561	12	10	show	show	VERB
eurjchem-1561	12	11	the	the	DET
eurjchem-1561	12	12	following	follow	VERB
eurjchem-1561	12	13	values	value	NOUN
eurjchem-1561	12	14	;	;	PUNCT
eurjchem-1561	12	15	for	for	ADP
eurjchem-1561	12	16	chrysene	chrysene	NOUN
eurjchem-1561	12	17	,	,	PUNCT
eurjchem-1561	12	18	136.97‐197.69	136.97‐197.69	NUM
eurjchem-1561	12	19	kcal	kcal	NOUN
eurjchem-1561	12	20	/	/	SYM
eurjchem-1561	12	21	mol	mol	NOUN
eurjchem-1561	12	22	and	and	CCONJ
eurjchem-1561	12	23	for	for	ADP
eurjchem-1561	12	24	perylene	perylene	ADJ
eurjchem-1561	12	25	,	,	PUNCT
eurjchem-1561	12	26	160.87‐187.33	160.87‐187.33	NUM
eurjchem-1561	12	27	kcal	kcal	NOUN
eurjchem-1561	12	28	/	/	SYM
eurjchem-1561	12	29	mol	mol	PROPN
eurjchem-1561	12	30	.	.	PUNCT
eurjchem-1561	13	1	the	the	DET
eurjchem-1561	13	2	reaction	reaction	NOUN
eurjchem-1561	13	3	energies	energy	NOUN
eurjchem-1561	13	4	range	range	VERB
eurjchem-1561	13	5	from	from	ADP
eurjchem-1561	13	6	95.57‐162.42	95.57‐162.42	NUM
eurjchem-1561	13	7	kcal	kcal	NOUN
eurjchem-1561	13	8	/	/	SYM
eurjchem-1561	13	9	mol	mol	NOUN
eurjchem-1561	13	10	for	for	ADP
eurjchem-1561	13	11	chrysene	chrysene	NOUN
eurjchem-1561	13	12	and	and	CCONJ
eurjchem-1561	13	13	98.12‐168.28	98.12‐168.28	NUM
eurjchem-1561	13	14	kcal	kcal	NOUN
eurjchem-1561	13	15	/	/	SYM
eurjchem-1561	13	16	mol	mol	NOUN
eurjchem-1561	13	17	for	for	ADP
eurjchem-1561	13	18	perylene	perylene	NOUN
eurjchem-1561	13	19	.	.	PUNCT
eurjchem-1561	14	1	the	the	DET
eurjchem-1561	14	2	calculated	calculated	ADJ
eurjchem-1561	14	3	cleavage	cleavage	NOUN
eurjchem-1561	14	4	reaction	reaction	NOUN
eurjchem-1561	14	5	energies	energy	NOUN
eurjchem-1561	14	6	for	for	ADP
eurjchem-1561	14	7	all	all	DET
eurjchem-1561	14	8	c‐h	c‐h	PROPN
eurjchem-1561	14	9	bonds	bond	NOUN
eurjchem-1561	14	10	in	in	ADP
eurjchem-1561	14	11	both	both	DET
eurjchem-1561	14	12	molecules	molecule	NOUN
eurjchem-1561	14	13	are	be	AUX
eurjchem-1561	14	14	almost	almost	ADV
eurjchem-1561	14	15	similar	similar	ADJ
eurjchem-1561	14	16	,	,	PUNCT
eurjchem-1561	14	17	116‐117	116‐117	NUM
eurjchem-1561	14	18	kcal	kcal	PROPN
eurjchem-1561	14	19	/	/	SYM
eurjchem-1561	14	20	mol	mol	PROPN
eurjchem-1561	14	21	.	.	PUNCT
eurjchem-1561	15	1	their	their	PRON
eurjchem-1561	15	2	activation	activation	NOUN
eurjchem-1561	15	3	energies	energy	NOUN
eurjchem-1561	15	4	however	however	ADV
eurjchem-1561	15	5	are	be	AUX
eurjchem-1561	15	6	different	different	ADJ
eurjchem-1561	15	7	,	,	PUNCT
eurjchem-1561	15	8	for	for	ADP
eurjchem-1561	15	9	chrysene	chrysene	NOUN
eurjchem-1561	15	10	they	they	PRON
eurjchem-1561	15	11	range	range	VERB
eurjchem-1561	15	12	from	from	ADP
eurjchem-1561	15	13	148.57‐154.97	148.57‐154.97	NUM
eurjchem-1561	15	14	kcal	kcal	NOUN
eurjchem-1561	15	15	/	/	SYM
eurjchem-1561	15	16	mol	mol	NOUN
eurjchem-1561	15	17	and	and	CCONJ
eurjchem-1561	15	18	for	for	ADP
eurjchem-1561	15	19	perylene	perylene	ADJ
eurjchem-1561	15	20	148.30‐162.73	148.30‐162.73	NUM
eurjchem-1561	15	21	kcal	kcal	PROPN
eurjchem-1561	15	22	/	/	SYM
eurjchem-1561	15	23	mol	mol	PROPN
eurjchem-1561	15	24	.	.	PUNCT
eurjchem-1561	16	1	keywords	keyword	VERB
eurjchem-1561	16	2	dft	dft	PROPN
eurjchem-1561	16	3	b3lyp	b3lyp	NUM
eurjchem-1561	16	4	perylene	perylene	PROPN
eurjchem-1561	16	5	chrysene	chrysene	PROPN
eurjchem-1561	16	6	reaction	reaction	NOUN
eurjchem-1561	16	7	paths	path	NOUN
eurjchem-1561	16	8	c‐c	c‐c	PROPN
eurjchem-1561	16	9	and	and	CCONJ
eurjchem-1561	16	10	c‐h	c‐h	PROPN
eurjchem-1561	16	11	bond	bond	NOUN
eurjchem-1561	16	12	cleavage	cleavage	NOUN
eurjchem-1561	16	13	cite	cite	VERB
eurjchem-1561	16	14	this	this	PRON
eurjchem-1561	16	15	:	:	PUNCT
eurjchem-1561	16	16	eur	eur	PROPN
eurjchem-1561	16	17	.	.	PUNCT
eurjchem-1561	17	1	j.	j.	PROPN
eurjchem-1561	17	2	chem	chem	PROPN
eurjchem-1561	17	3	.	.	PUNCT
eurjchem-1561	18	1	2017	2017	NUM
eurjchem-1561	18	2	,	,	PUNCT
eurjchem-1561	18	3	8(3	8(3	NUM
eurjchem-1561	18	4	)	)	PUNCT
eurjchem-1561	18	5	,	,	PUNCT
eurjchem-1561	18	6	288‐292	288‐292	NUM
eurjchem-1561	18	7	1	1	NUM
eurjchem-1561	18	8	.	.	PUNCT
eurjchem-1561	18	9	introduction	introduction	NOUN
eurjchem-1561	18	10	in	in	ADP
eurjchem-1561	18	11	former	former	ADJ
eurjchem-1561	18	12	reports	report	NOUN
eurjchem-1561	18	13	,	,	PUNCT
eurjchem-1561	18	14	we	we	PRON
eurjchem-1561	18	15	described	describe	VERB
eurjchem-1561	18	16	the	the	DET
eurjchem-1561	18	17	application	application	NOUN
eurjchem-1561	18	18	of	of	ADP
eurjchem-1561	18	19	the	the	DET
eurjchem-1561	18	20	ab‐	ab‐	PROPN
eurjchem-1561	18	21	initio	initio	PROPN
eurjchem-1561	18	22	dft	dft	PROPN
eurjchem-1561	18	23	,	,	PUNCT
eurjchem-1561	18	24	quantum	quantum	ADJ
eurjchem-1561	18	25	mechanical	mechanical	ADJ
eurjchem-1561	18	26	method	method	NOUN
eurjchem-1561	18	27	,	,	PUNCT
eurjchem-1561	18	28	for	for	ADP
eurjchem-1561	18	29	the	the	DET
eurjchem-1561	18	30	estimation	estimation	NOUN
eurjchem-1561	18	31	of	of	ADP
eurjchem-1561	18	32	the	the	DET
eurjchem-1561	18	33	structures	structure	NOUN
eurjchem-1561	18	34	and	and	CCONJ
eurjchem-1561	18	35	energies	energy	NOUN
eurjchem-1561	18	36	of	of	ADP
eurjchem-1561	18	37	the	the	DET
eurjchem-1561	18	38	transition	transition	NOUN
eurjchem-1561	18	39	states	state	NOUN
eurjchem-1561	18	40	(	(	PUNCT
eurjchem-1561	18	41	ts	ts	NOUN
eurjchem-1561	18	42	)	)	PUNCT
eurjchem-1561	18	43	and	and	CCONJ
eurjchem-1561	18	44	reaction	reaction	NOUN
eurjchem-1561	18	45	products	product	NOUN
eurjchem-1561	18	46	(	(	PUNCT
eurjchem-1561	18	47	rp	rp	NOUN
eurjchem-1561	18	48	)	)	PUNCT
eurjchem-1561	18	49	of	of	ADP
eurjchem-1561	18	50	the	the	DET
eurjchem-1561	18	51	c‐c	c‐c	PROPN
eurjchem-1561	18	52	and	and	CCONJ
eurjchem-1561	18	53	c‐h	c‐h	PROPN
eurjchem-1561	18	54	bond	bond	NOUN
eurjchem-1561	18	55	cleavage	cleavage	NOUN
eurjchem-1561	18	56	reactions	reaction	NOUN
eurjchem-1561	18	57	for	for	ADP
eurjchem-1561	18	58	a	a	DET
eurjchem-1561	18	59	series	series	NOUN
eurjchem-1561	18	60	of	of	ADP
eurjchem-1561	18	61	polyaromatic	polyaromatic	ADJ
eurjchem-1561	18	62	hydrocarbon	hydrocarbon	NOUN
eurjchem-1561	18	63	(	(	PUNCT
eurjchem-1561	18	64	pah	pah	PROPN
eurjchem-1561	18	65	)	)	PUNCT
eurjchem-1561	18	66	molecules	molecule	NOUN
eurjchem-1561	19	1	[	[	X
eurjchem-1561	19	2	1‐7	1‐7	NOUN
eurjchem-1561	19	3	]	]	PUNCT
eurjchem-1561	19	4	.	.	PUNCT
eurjchem-1561	20	1	the	the	DET
eurjchem-1561	20	2	following	follow	VERB
eurjchem-1561	20	3	properties	property	NOUN
eurjchem-1561	20	4	of	of	ADP
eurjchem-1561	20	5	the	the	DET
eurjchem-1561	20	6	c‐c	c‐c	PROPN
eurjchem-1561	20	7	bond	bond	NOUN
eurjchem-1561	20	8	cleavage	cleavage	NOUN
eurjchem-1561	20	9	reactions	reaction	NOUN
eurjchem-1561	20	10	could	could	AUX
eurjchem-1561	20	11	be	be	AUX
eurjchem-1561	20	12	concluded	conclude	VERB
eurjchem-1561	20	13	;	;	PUNCT
eurjchem-1561	20	14	1	1	X
eurjchem-1561	20	15	.	.	X
eurjchem-1561	20	16	for	for	ADP
eurjchem-1561	20	17	all	all	DET
eurjchem-1561	20	18	the	the	DET
eurjchem-1561	20	19	studied	study	VERB
eurjchem-1561	20	20	reactions	reaction	NOUN
eurjchem-1561	20	21	,	,	PUNCT
eurjchem-1561	20	22	a	a	DET
eurjchem-1561	20	23	singlet	singlet	NOUN
eurjchem-1561	20	24	configured	configure	VERB
eurjchem-1561	20	25	(	(	PUNCT
eurjchem-1561	20	26	s	s	NOUN
eurjchem-1561	20	27	)	)	PUNCT
eurjchem-1561	20	28	transition	transition	NOUN
eurjchem-1561	20	29	state	state	NOUN
eurjchem-1561	20	30	resulted	result	VERB
eurjchem-1561	20	31	;	;	PUNCT
eurjchem-1561	20	32	no	no	DET
eurjchem-1561	20	33	triplet	triplet	NOUN
eurjchem-1561	20	34	(	(	PUNCT
eurjchem-1561	20	35	t	t	NOUN
eurjchem-1561	20	36	)	)	PUNCT
eurjchem-1561	20	37	electron	electron	NOUN
eurjchem-1561	20	38	configuration	configuration	NOUN
eurjchem-1561	20	39	for	for	ADP
eurjchem-1561	20	40	the	the	DET
eurjchem-1561	20	41	ts	ts	NOUN
eurjchem-1561	20	42	seemed	seem	VERB
eurjchem-1561	20	43	probable	probable	ADJ
eurjchem-1561	20	44	.	.	PUNCT
eurjchem-1561	21	1	2	2	X
eurjchem-1561	21	2	.	.	X
eurjchem-1561	21	3	the	the	DET
eurjchem-1561	21	4	law	law	NOUN
eurjchem-1561	21	5	of	of	ADP
eurjchem-1561	21	6	aromatic	aromatic	ADJ
eurjchem-1561	21	7	transition	transition	NOUN
eurjchem-1561	21	8	state	state	NOUN
eurjchem-1561	21	9	[	[	X
eurjchem-1561	21	10	8	8	NUM
eurjchem-1561	21	11	]	]	PUNCT
eurjchem-1561	21	12	seemed	seem	VERB
eurjchem-1561	21	13	to	to	PART
eurjchem-1561	21	14	apply	apply	VERB
eurjchem-1561	21	15	,	,	PUNCT
eurjchem-1561	21	16	i.e.	i.e.	ADV
eurjchem-1561	21	17	all	all	DET
eurjchem-1561	21	18	calculated	calculate	VERB
eurjchem-1561	21	19	transition	transition	NOUN
eurjchem-1561	21	20	states	state	NOUN
eurjchem-1561	21	21	obeyed	obey	VERB
eurjchem-1561	21	22	hückel	hückel	PROPN
eurjchem-1561	21	23	’s	’s	PART
eurjchem-1561	21	24	(	(	PUNCT
eurjchem-1561	21	25	4n+2	4n+2	NOUN
eurjchem-1561	21	26	)	)	PUNCT
eurjchem-1561	21	27	rule	rule	NOUN
eurjchem-1561	21	28	for	for	ADP
eurjchem-1561	21	29	aromaticity	aromaticity	NOUN
eurjchem-1561	21	30	.	.	PUNCT
eurjchem-1561	22	1	3	3	X
eurjchem-1561	22	2	.	.	X
eurjchem-1561	22	3	for	for	ADP
eurjchem-1561	22	4	many	many	ADJ
eurjchem-1561	22	5	of	of	ADP
eurjchem-1561	22	6	the	the	DET
eurjchem-1561	22	7	studied	study	VERB
eurjchem-1561	22	8	c‐c	c‐c	PROPN
eurjchem-1561	22	9	bond	bond	NOUN
eurjchem-1561	22	10	cleavage	cleavage	NOUN
eurjchem-1561	22	11	reactions	reaction	NOUN
eurjchem-1561	22	12	,	,	PUNCT
eurjchem-1561	22	13	the	the	DET
eurjchem-1561	22	14	transition	transition	NOUN
eurjchem-1561	22	15	state	state	NOUN
eurjchem-1561	22	16	was	be	AUX
eurjchem-1561	22	17	followed	follow	VERB
eurjchem-1561	22	18	by	by	ADP
eurjchem-1561	22	19	a	a	DET
eurjchem-1561	22	20	sigmatropic	sigmatropic	ADJ
eurjchem-1561	22	21	shift	shift	NOUN
eurjchem-1561	22	22	of	of	ADP
eurjchem-1561	22	23	a	a	DET
eurjchem-1561	22	24	h⋅	h⋅	X
eurjchem-1561	22	25	atom	atom	NOUN
eurjchem-1561	22	26	leading	lead	VERB
eurjchem-1561	22	27	to	to	ADP
eurjchem-1561	22	28	the	the	DET
eurjchem-1561	22	29	formation	formation	NOUN
eurjchem-1561	22	30	of	of	ADP
eurjchem-1561	22	31	=	=	NOUN
eurjchem-1561	22	32	ch2	ch2	PROPN
eurjchem-1561	22	33	or	or	CCONJ
eurjchem-1561	22	34	–	–	PUNCT
eurjchem-1561	22	35	ch=	ch=	NOUN
eurjchem-1561	22	36	group	group	NOUN
eurjchem-1561	22	37	accompanied	accompany	VERB
eurjchem-1561	22	38	with	with	ADP
eurjchem-1561	22	39	an	an	DET
eurjchem-1561	22	40	acetylenyl‐	acetylenyl‐	NOUN
eurjchem-1561	22	41	,	,	PUNCT
eurjchem-1561	22	42	allenyl‐	allenyl‐	PROPN
eurjchem-1561	22	43	or	or	CCONJ
eurjchem-1561	22	44	butadienyl‐	butadienyl‐	PROPN
eurjchem-1561	22	45	group	group	NOUN
eurjchem-1561	22	46	.	.	PUNCT
eurjchem-1561	23	1	no	no	DET
eurjchem-1561	23	2	such	such	ADJ
eurjchem-1561	23	3	shift	shift	NOUN
eurjchem-1561	23	4	was	be	AUX
eurjchem-1561	23	5	predicted	predict	VERB
eurjchem-1561	23	6	for	for	ADP
eurjchem-1561	23	7	the	the	DET
eurjchem-1561	23	8	(	(	PUNCT
eurjchem-1561	23	9	t	t	NOUN
eurjchem-1561	23	10	)	)	PUNCT
eurjchem-1561	23	11	reaction	reaction	NOUN
eurjchem-1561	23	12	products	product	NOUN
eurjchem-1561	23	13	.	.	PUNCT
eurjchem-1561	24	1	4	4	X
eurjchem-1561	24	2	.	.	X
eurjchem-1561	24	3	molecular	molecular	ADJ
eurjchem-1561	24	4	strain	strain	NOUN
eurjchem-1561	24	5	is	be	AUX
eurjchem-1561	24	6	a	a	DET
eurjchem-1561	24	7	strong	strong	ADJ
eurjchem-1561	24	8	and	and	CCONJ
eurjchem-1561	24	9	effective	effective	ADJ
eurjchem-1561	24	10	factor	factor	NOUN
eurjchem-1561	24	11	in	in	ADP
eurjchem-1561	24	12	determining	determine	VERB
eurjchem-1561	24	13	the	the	DET
eurjchem-1561	24	14	structure	structure	NOUN
eurjchem-1561	24	15	of	of	ADP
eurjchem-1561	24	16	the	the	DET
eurjchem-1561	24	17	transition	transition	NOUN
eurjchem-1561	24	18	state	state	NOUN
eurjchem-1561	24	19	and	and	CCONJ
eurjchem-1561	24	20	reaction	reaction	NOUN
eurjchem-1561	24	21	products	product	NOUN
eurjchem-1561	24	22	.	.	PUNCT
eurjchem-1561	25	1	5	5	X
eurjchem-1561	25	2	.	.	X
eurjchem-1561	25	3	the	the	DET
eurjchem-1561	25	4	c‐h	c‐h	PROPN
eurjchem-1561	25	5	bond	bond	NOUN
eurjchem-1561	25	6	cleavage	cleavage	NOUN
eurjchem-1561	25	7	reactions	reaction	NOUN
eurjchem-1561	25	8	seemed	seem	VERB
eurjchem-1561	25	9	to	to	PART
eurjchem-1561	25	10	follow	follow	VERB
eurjchem-1561	25	11	a	a	DET
eurjchem-1561	25	12	common	common	ADJ
eurjchem-1561	25	13	pattern	pattern	NOUN
eurjchem-1561	25	14	,	,	PUNCT
eurjchem-1561	25	15	i.e.	i.e.	X
eurjchem-1561	25	16	coplanar	coplanar	ADJ
eurjchem-1561	25	17	transition	transition	NOUN
eurjchem-1561	25	18	state	state	NOUN
eurjchem-1561	25	19	and	and	CCONJ
eurjchem-1561	25	20	reaction	reaction	NOUN
eurjchem-1561	25	21	products	product	NOUN
eurjchem-1561	25	22	and	and	CCONJ
eurjchem-1561	25	23	a	a	DET
eurjchem-1561	25	24	common	common	ADJ
eurjchem-1561	25	25	reaction	reaction	NOUN
eurjchem-1561	25	26	energy	energy	NOUN
eurjchem-1561	25	27	value	value	NOUN
eurjchem-1561	25	28	of	of	ADP
eurjchem-1561	25	29	116‐117	116‐117	NUM
eurjchem-1561	25	30	kcal	kcal	PROPN
eurjchem-1561	25	31	/	/	SYM
eurjchem-1561	25	32	mol	mol	PROPN
eurjchem-1561	25	33	.	.	PUNCT
eurjchem-1561	26	1	in	in	ADP
eurjchem-1561	26	2	order	order	NOUN
eurjchem-1561	26	3	to	to	PART
eurjchem-1561	26	4	achieve	achieve	VERB
eurjchem-1561	26	5	a	a	DET
eurjchem-1561	26	6	generalization	generalization	NOUN
eurjchem-1561	26	7	of	of	ADP
eurjchem-1561	26	8	the	the	DET
eurjchem-1561	26	9	former	former	ADJ
eurjchem-1561	26	10	conclusions	conclusion	NOUN
eurjchem-1561	26	11	drawn	draw	VERB
eurjchem-1561	26	12	for	for	ADP
eurjchem-1561	26	13	this	this	DET
eurjchem-1561	26	14	type	type	NOUN
eurjchem-1561	26	15	of	of	ADP
eurjchem-1561	26	16	reactions	reaction	NOUN
eurjchem-1561	26	17	,	,	PUNCT
eurjchem-1561	26	18	it	it	PRON
eurjchem-1561	26	19	was	be	AUX
eurjchem-1561	26	20	found	find	VERB
eurjchem-1561	26	21	necessary	necessary	ADJ
eurjchem-1561	26	22	to	to	PART
eurjchem-1561	26	23	extend	extend	VERB
eurjchem-1561	26	24	these	these	DET
eurjchem-1561	26	25	calculations	calculation	NOUN
eurjchem-1561	26	26	for	for	ADP
eurjchem-1561	26	27	a	a	DET
eurjchem-1561	26	28	broader	broad	ADJ
eurjchem-1561	26	29	number	number	NOUN
eurjchem-1561	26	30	of	of	ADP
eurjchem-1561	26	31	pah	pah	PROPN
eurjchem-1561	26	32	molecules	molecule	NOUN
eurjchem-1561	26	33	in	in	ADP
eurjchem-1561	26	34	order	order	NOUN
eurjchem-1561	26	35	to	to	PART
eurjchem-1561	26	36	achieve	achieve	VERB
eurjchem-1561	26	37	a	a	DET
eurjchem-1561	26	38	conclusive	conclusive	ADJ
eurjchem-1561	26	39	and	and	CCONJ
eurjchem-1561	26	40	general	general	ADJ
eurjchem-1561	26	41	picture	picture	NOUN
eurjchem-1561	26	42	of	of	ADP
eurjchem-1561	26	43	these	these	DET
eurjchem-1561	26	44	reactions	reaction	NOUN
eurjchem-1561	26	45	.	.	PUNCT
eurjchem-1561	27	1	the	the	DET
eurjchem-1561	27	2	problem	problem	NOUN
eurjchem-1561	27	3	of	of	ADP
eurjchem-1561	27	4	molecular	molecular	ADJ
eurjchem-1561	27	5	degradation	degradation	NOUN
eurjchem-1561	27	6	of	of	ADP
eurjchem-1561	27	7	pah	pah	PROPN
eurjchem-1561	27	8	molecules	molecule	NOUN
eurjchem-1561	27	9	had	have	AUX
eurjchem-1561	27	10	been	be	AUX
eurjchem-1561	27	11	a	a	DET
eurjchem-1561	27	12	subject	subject	NOUN
eurjchem-1561	27	13	for	for	ADP
eurjchem-1561	27	14	many	many	ADJ
eurjchem-1561	27	15	experimental	experimental	ADJ
eurjchem-1561	27	16	and	and	CCONJ
eurjchem-1561	27	17	theoretical	theoretical	ADJ
eurjchem-1561	27	18	investigations	investigation	NOUN
eurjchem-1561	27	19	,	,	PUNCT
eurjchem-1561	27	20	a	a	DET
eurjchem-1561	27	21	fact	fact	NOUN
eurjchem-1561	27	22	which	which	PRON
eurjchem-1561	27	23	indicates	indicate	VERB
eurjchem-1561	27	24	the	the	DET
eurjchem-1561	27	25	industrial	industrial	ADJ
eurjchem-1561	27	26	and	and	CCONJ
eurjchem-1561	27	27	theoretical	theoretical	ADJ
eurjchem-1561	27	28	importance	importance	NOUN
eurjchem-1561	27	29	of	of	ADP
eurjchem-1561	27	30	the	the	DET
eurjchem-1561	27	31	reactions	reaction	NOUN
eurjchem-1561	27	32	[	[	X
eurjchem-1561	27	33	9‐22	9‐22	X
eurjchem-1561	27	34	]	]	PUNCT
eurjchem-1561	27	35	.	.	PUNCT
eurjchem-1561	28	1	in	in	ADP
eurjchem-1561	28	2	general	general	ADJ
eurjchem-1561	28	3	,	,	PUNCT
eurjchem-1561	28	4	the	the	DET
eurjchem-1561	28	5	assumption	assumption	NOUN
eurjchem-1561	28	6	was	be	AUX
eurjchem-1561	28	7	done	do	VERB
eurjchem-1561	28	8	,	,	PUNCT
eurjchem-1561	28	9	that	that	SCONJ
eurjchem-1561	28	10	such	such	ADJ
eurjchem-1561	28	11	reactions	reaction	NOUN
eurjchem-1561	28	12	should	should	AUX
eurjchem-1561	28	13	be	be	AUX
eurjchem-1561	28	14	initiated	initiate	VERB
eurjchem-1561	28	15	with	with	ADP
eurjchem-1561	28	16	a	a	DET
eurjchem-1561	28	17	c‐h	c‐h	PROPN
eurjchem-1561	28	18	cleavage	cleavage	NOUN
eurjchem-1561	28	19	rather	rather	ADV
eurjchem-1561	28	20	than	than	ADP
eurjchem-1561	28	21	a	a	DET
eurjchem-1561	28	22	c‐c	c‐c	NOUN
eurjchem-1561	28	23	cleavage	cleavage	NOUN
eurjchem-1561	28	24	reaction	reaction	NOUN
eurjchem-1561	28	25	,	,	PUNCT
eurjchem-1561	28	26	a	a	DET
eurjchem-1561	28	27	statement	statement	NOUN
eurjchem-1561	28	28	that	that	PRON
eurjchem-1561	28	29	is	be	AUX
eurjchem-1561	28	30	usually	usually	ADV
eurjchem-1561	28	31	documented	document	VERB
eurjchem-1561	28	32	in	in	ADP
eurjchem-1561	28	33	the	the	DET
eurjchem-1561	28	34	organic	organic	ADJ
eurjchem-1561	28	35	chemical	chemical	NOUN
eurjchem-1561	28	36	texts	text	NOUN
eurjchem-1561	28	37	.	.	PUNCT
eurjchem-1561	29	1	in	in	ADP
eurjchem-1561	29	2	the	the	DET
eurjchem-1561	29	3	present	present	ADJ
eurjchem-1561	29	4	paper	paper	NOUN
eurjchem-1561	29	5	,	,	PUNCT
eurjchem-1561	29	6	we	we	PRON
eurjchem-1561	29	7	report	report	VERB
eurjchem-1561	29	8	a	a	DET
eurjchem-1561	29	9	study	study	NOUN
eurjchem-1561	29	10	of	of	ADP
eurjchem-1561	29	11	the	the	DET
eurjchem-1561	29	12	bond	bond	NOUN
eurjchem-1561	29	13	cleavage	cleavage	NOUN
eurjchem-1561	29	14	reactions	reaction	NOUN
eurjchem-1561	29	15	for	for	ADP
eurjchem-1561	29	16	two	two	NUM
eurjchem-1561	29	17	pah	pah	PROPN
eurjchem-1561	29	18	molecules	molecule	NOUN
eurjchem-1561	29	19	,	,	PUNCT
eurjchem-1561	29	20	chrysene	chrysene	NOUN
eurjchem-1561	29	21	and	and	CCONJ
eurjchem-1561	29	22	perylene	perylene	ADJ
eurjchem-1561	29	23	,	,	PUNCT
eurjchem-1561	29	24	and	and	CCONJ
eurjchem-1561	29	25	compare	compare	VERB
eurjchem-1561	29	26	the	the	DET
eurjchem-1561	29	27	energetic	energetic	ADJ
eurjchem-1561	29	28	properties	property	NOUN
eurjchem-1561	29	29	of	of	ADP
eurjchem-1561	29	30	their	their	PRON
eurjchem-1561	29	31	c‐c	c‐c	NOUN
eurjchem-1561	29	32	and	and	CCONJ
eurjchem-1561	29	33	c‐h	c‐h	PROPN
eurjchem-1561	29	34	bond	bond	NOUN
eurjchem-1561	29	35	cleavage	cleavage	NOUN
eurjchem-1561	29	36	(	(	PUNCT
eurjchem-1561	29	37	figure	figure	NOUN
eurjchem-1561	29	38	1	1	NUM
eurjchem-1561	29	39	)	)	PUNCT
eurjchem-1561	29	40	.	.	PUNCT
eurjchem-1561	30	1	shanshal	shanshal	PROPN
eurjchem-1561	30	2	and	and	CCONJ
eurjchem-1561	30	3	yusuf	yusuf	PROPN
eurjchem-1561	30	4	/	/	SYM
eurjchem-1561	30	5	european	european	PROPN
eurjchem-1561	30	6	journal	journal	PROPN
eurjchem-1561	30	7	of	of	ADP
eurjchem-1561	30	8	chemistry	chemistry	NOUN
eurjchem-1561	30	9	8	8	NUM
eurjchem-1561	30	10	(	(	PUNCT
eurjchem-1561	30	11	3	3	NUM
eurjchem-1561	30	12	)	)	PUNCT
eurjchem-1561	30	13	(	(	PUNCT
eurjchem-1561	30	14	2017	2017	NUM
eurjchem-1561	30	15	)	)	PUNCT
eurjchem-1561	30	16	288‐292	288‐292	NUM
eurjchem-1561	30	17	289	289	NUM
eurjchem-1561	30	18	chrysene	chrysene	ADJ
eurjchem-1561	30	19	perylene	perylene	ADJ
eurjchem-1561	30	20	figure	figure	NOUN
eurjchem-1561	30	21	1	1	NUM
eurjchem-1561	30	22	.	.	PUNCT
eurjchem-1561	31	1	molecular	molecular	ADJ
eurjchem-1561	31	2	structure	structure	NOUN
eurjchem-1561	31	3	of	of	ADP
eurjchem-1561	31	4	chrysene	chrysene	NOUN
eurjchem-1561	31	5	and	and	CCONJ
eurjchem-1561	31	6	perylene	perylene	ADJ
eurjchem-1561	31	7	.	.	PUNCT
eurjchem-1561	32	1	2	2	X
eurjchem-1561	32	2	.	.	X
eurjchem-1561	32	3	computation	computation	NOUN
eurjchem-1561	32	4	details	detail	NOUN
eurjchem-1561	32	5	in	in	ADP
eurjchem-1561	32	6	the	the	DET
eurjchem-1561	32	7	present	present	ADJ
eurjchem-1561	32	8	study	study	NOUN
eurjchem-1561	32	9	,	,	PUNCT
eurjchem-1561	32	10	we	we	PRON
eurjchem-1561	32	11	adopt	adopt	VERB
eurjchem-1561	32	12	a	a	DET
eurjchem-1561	32	13	strategy	strategy	NOUN
eurjchem-1561	32	14	based	base	VERB
eurjchem-1561	32	15	on	on	ADP
eurjchem-1561	32	16	the	the	DET
eurjchem-1561	32	17	fact	fact	NOUN
eurjchem-1561	32	18	that	that	SCONJ
eurjchem-1561	32	19	the	the	DET
eurjchem-1561	32	20	inspection	inspection	NOUN
eurjchem-1561	32	21	of	of	ADP
eurjchem-1561	32	22	the	the	DET
eurjchem-1561	32	23	c‐c	c‐c	PROPN
eurjchem-1561	32	24	or	or	CCONJ
eurjchem-1561	32	25	c‐h	c‐h	PROPN
eurjchem-1561	32	26	bond	bond	NOUN
eurjchem-1561	32	27	cleavage	cleavage	NOUN
eurjchem-1561	32	28	reaction	reaction	NOUN
eurjchem-1561	32	29	requires	require	VERB
eurjchem-1561	32	30	the	the	DET
eurjchem-1561	32	31	accurate	accurate	ADJ
eurjchem-1561	32	32	description	description	NOUN
eurjchem-1561	32	33	of	of	ADP
eurjchem-1561	32	34	the	the	DET
eurjchem-1561	32	35	corresponding	corresponding	ADJ
eurjchem-1561	32	36	reaction	reaction	NOUN
eurjchem-1561	32	37	path	path	NOUN
eurjchem-1561	32	38	derived	derive	VERB
eurjchem-1561	32	39	from	from	ADP
eurjchem-1561	32	40	a	a	DET
eurjchem-1561	32	41	proper	proper	ADJ
eurjchem-1561	32	42	and	and	CCONJ
eurjchem-1561	32	43	accurate	accurate	ADJ
eurjchem-1561	32	44	energy	energy	NOUN
eurjchem-1561	32	45	hypersurface	hypersurface	NOUN
eurjchem-1561	32	46	of	of	ADP
eurjchem-1561	32	47	the	the	DET
eurjchem-1561	32	48	reaction	reaction	NOUN
eurjchem-1561	32	49	[	[	X
eurjchem-1561	32	50	8	8	NUM
eurjchem-1561	32	51	]	]	PUNCT
eurjchem-1561	32	52	.	.	PUNCT
eurjchem-1561	33	1	accordingly	accordingly	ADV
eurjchem-1561	33	2	,	,	PUNCT
eurjchem-1561	33	3	the	the	DET
eurjchem-1561	33	4	total	total	ADJ
eurjchem-1561	33	5	energy	energy	NOUN
eurjchem-1561	33	6	of	of	ADP
eurjchem-1561	33	7	the	the	DET
eurjchem-1561	33	8	reacting	react	VERB
eurjchem-1561	33	9	molecule	molecule	NOUN
eurjchem-1561	33	10	should	should	AUX
eurjchem-1561	33	11	be	be	AUX
eurjchem-1561	33	12	evaluated	evaluate	VERB
eurjchem-1561	33	13	for	for	ADP
eurjchem-1561	33	14	the	the	DET
eurjchem-1561	33	15	different	different	ADJ
eurjchem-1561	33	16	lengths	length	NOUN
eurjchem-1561	33	17	of	of	ADP
eurjchem-1561	33	18	the	the	DET
eurjchem-1561	33	19	corresponding	correspond	VERB
eurjchem-1561	33	20	bond	bond	NOUN
eurjchem-1561	33	21	,	,	PUNCT
eurjchem-1561	33	22	considered	consider	VERB
eurjchem-1561	33	23	as	as	ADP
eurjchem-1561	33	24	the	the	DET
eurjchem-1561	33	25	reaction	reaction	NOUN
eurjchem-1561	33	26	coordinate	coordinate	NOUN
eurjchem-1561	33	27	.	.	PUNCT
eurjchem-1561	34	1	for	for	ADP
eurjchem-1561	34	2	this	this	DET
eurjchem-1561	34	3	purpose	purpose	NOUN
eurjchem-1561	34	4	,	,	PUNCT
eurjchem-1561	34	5	an	an	DET
eurjchem-1561	34	6	adequate	adequate	ADJ
eurjchem-1561	34	7	gaussian	gaussian	ADJ
eurjchem-1561	34	8	basis	basis	NOUN
eurjchem-1561	34	9	(	(	PUNCT
eurjchem-1561	34	10	6‐	6‐	NOUN
eurjchem-1561	34	11	311	311	NUM
eurjchem-1561	34	12	g	g	NOUN
eurjchem-1561	34	13	)	)	PUNCT
eurjchem-1561	34	14	was	be	AUX
eurjchem-1561	34	15	chosen	choose	VERB
eurjchem-1561	34	16	for	for	ADP
eurjchem-1561	34	17	the	the	DET
eurjchem-1561	34	18	ab‐initio	ab‐initio	PROPN
eurjchem-1561	34	19	dft	dft	PROPN
eurjchem-1561	34	20	treatment	treatment	NOUN
eurjchem-1561	34	21	.	.	PUNCT
eurjchem-1561	35	1	for	for	ADP
eurjchem-1561	35	2	the	the	DET
eurjchem-1561	35	3	calculation	calculation	NOUN
eurjchem-1561	35	4	of	of	ADP
eurjchem-1561	35	5	the	the	DET
eurjchem-1561	35	6	reaction	reaction	NOUN
eurjchem-1561	35	7	path	path	NOUN
eurjchem-1561	35	8	,	,	PUNCT
eurjchem-1561	35	9	no	no	DET
eurjchem-1561	35	10	other	other	ADJ
eurjchem-1561	35	11	orbital	orbital	ADJ
eurjchem-1561	35	12	represent‐	represent‐	NOUN
eurjchem-1561	35	13	tations	tation	NOUN
eurjchem-1561	35	14	such	such	ADJ
eurjchem-1561	35	15	as	as	ADP
eurjchem-1561	35	16	the	the	DET
eurjchem-1561	35	17	nbo	nbo	PROPN
eurjchem-1561	35	18	(	(	PUNCT
eurjchem-1561	35	19	compelled	compel	VERB
eurjchem-1561	35	20	through	through	ADP
eurjchem-1561	35	21	an	an	DET
eurjchem-1561	35	22	optional	optional	ADJ
eurjchem-1561	35	23	similarity	similarity	NOUN
eurjchem-1561	35	24	transformation	transformation	NOUN
eurjchem-1561	35	25	of	of	ADP
eurjchem-1561	35	26	the	the	DET
eurjchem-1561	35	27	resulting	result	VERB
eurjchem-1561	35	28	molecular	molecular	ADJ
eurjchem-1561	35	29	orbitals	orbital	NOUN
eurjchem-1561	35	30	)	)	PUNCT
eurjchem-1561	35	31	is	be	AUX
eurjchem-1561	35	32	required	require	VERB
eurjchem-1561	35	33	.	.	PUNCT
eurjchem-1561	36	1	in	in	ADP
eurjchem-1561	36	2	the	the	DET
eurjchem-1561	36	3	present	present	ADJ
eurjchem-1561	36	4	work	work	NOUN
eurjchem-1561	36	5	,	,	PUNCT
eurjchem-1561	36	6	the	the	DET
eurjchem-1561	36	7	molecular	molecular	ADJ
eurjchem-1561	36	8	total	total	ADJ
eurjchem-1561	36	9	energies	energy	NOUN
eurjchem-1561	36	10	,	,	PUNCT
eurjchem-1561	36	11	important	important	ADJ
eurjchem-1561	36	12	for	for	ADP
eurjchem-1561	36	13	the	the	DET
eurjchem-1561	36	14	description	description	NOUN
eurjchem-1561	36	15	of	of	ADP
eurjchem-1561	36	16	the	the	DET
eurjchem-1561	36	17	reaction	reaction	NOUN
eurjchem-1561	36	18	path	path	NOUN
eurjchem-1561	36	19	,	,	PUNCT
eurjchem-1561	36	20	are	be	AUX
eurjchem-1561	36	21	calculated	calculate	VERB
eurjchem-1561	36	22	for	for	ADP
eurjchem-1561	36	23	both	both	PRON
eurjchem-1561	36	24	(	(	PUNCT
eurjchem-1561	36	25	s	s	X
eurjchem-1561	36	26	)	)	PUNCT
eurjchem-1561	36	27	and	and	CCONJ
eurjchem-1561	36	28	(	(	PUNCT
eurjchem-1561	36	29	t	t	PROPN
eurjchem-1561	36	30	)	)	PUNCT
eurjchem-1561	36	31	electron	electron	NOUN
eurjchem-1561	36	32	configurations	configuration	NOUN
eurjchem-1561	36	33	for	for	ADP
eurjchem-1561	36	34	all	all	DET
eurjchem-1561	36	35	the	the	DET
eurjchem-1561	36	36	points	point	NOUN
eurjchem-1561	36	37	along	along	ADP
eurjchem-1561	36	38	the	the	DET
eurjchem-1561	36	39	reaction	reaction	NOUN
eurjchem-1561	36	40	path	path	NOUN
eurjchem-1561	36	41	.	.	PUNCT
eurjchem-1561	37	1	as	as	SCONJ
eurjchem-1561	37	2	expected	expect	VERB
eurjchem-1561	37	3	,	,	PUNCT
eurjchem-1561	37	4	the	the	DET
eurjchem-1561	37	5	configu‐	configu‐	ADJ
eurjchem-1561	37	6	ration	ration	NOUN
eurjchem-1561	37	7	with	with	ADP
eurjchem-1561	37	8	the	the	DET
eurjchem-1561	37	9	lower	low	ADJ
eurjchem-1561	37	10	energy	energy	NOUN
eurjchem-1561	37	11	of	of	ADP
eurjchem-1561	37	12	each	each	DET
eurjchem-1561	37	13	bond	bond	NOUN
eurjchem-1561	37	14	length	length	NOUN
eurjchem-1561	37	15	(	(	PUNCT
eurjchem-1561	37	16	point	point	NOUN
eurjchem-1561	37	17	along	along	ADP
eurjchem-1561	37	18	the	the	DET
eurjchem-1561	37	19	reaction	reaction	NOUN
eurjchem-1561	37	20	path	path	NOUN
eurjchem-1561	37	21	)	)	PUNCT
eurjchem-1561	37	22	is	be	AUX
eurjchem-1561	37	23	accepted	accept	VERB
eurjchem-1561	37	24	for	for	ADP
eurjchem-1561	37	25	the	the	DET
eurjchem-1561	37	26	description	description	NOUN
eurjchem-1561	37	27	of	of	ADP
eurjchem-1561	37	28	the	the	DET
eurjchem-1561	37	29	path	path	NOUN
eurjchem-1561	37	30	.	.	PUNCT
eurjchem-1561	38	1	total	total	ADJ
eurjchem-1561	38	2	minimization	minimization	NOUN
eurjchem-1561	38	3	is	be	AUX
eurjchem-1561	38	4	done	do	VERB
eurjchem-1561	38	5	to	to	PART
eurjchem-1561	38	6	evaluate	evaluate	VERB
eurjchem-1561	38	7	the	the	DET
eurjchem-1561	38	8	minimal	minimal	ADJ
eurjchem-1561	38	9	total	total	ADJ
eurjchem-1561	38	10	energy	energy	NOUN
eurjchem-1561	38	11	for	for	ADP
eurjchem-1561	38	12	each	each	DET
eurjchem-1561	38	13	point	point	NOUN
eurjchem-1561	38	14	along	along	ADP
eurjchem-1561	38	15	the	the	DET
eurjchem-1561	38	16	reaction	reaction	NOUN
eurjchem-1561	38	17	path	path	NOUN
eurjchem-1561	38	18	,	,	PUNCT
eurjchem-1561	38	19	keeping	keep	VERB
eurjchem-1561	38	20	the	the	DET
eurjchem-1561	38	21	corresponding	corresponding	ADJ
eurjchem-1561	38	22	value	value	NOUN
eurjchem-1561	38	23	of	of	ADP
eurjchem-1561	38	24	the	the	DET
eurjchem-1561	38	25	reaction	reaction	NOUN
eurjchem-1561	38	26	coordinate	coordinate	NOUN
eurjchem-1561	38	27	(	(	PUNCT
eurjchem-1561	38	28	bond	bond	NOUN
eurjchem-1561	38	29	length	length	NOUN
eurjchem-1561	38	30	)	)	PUNCT
eurjchem-1561	38	31	constant	constant	ADJ
eurjchem-1561	38	32	and	and	CCONJ
eurjchem-1561	38	33	varying	vary	VERB
eurjchem-1561	38	34	the	the	DET
eurjchem-1561	38	35	remaining	remain	VERB
eurjchem-1561	38	36	(	(	PUNCT
eurjchem-1561	38	37	3n‐5	3n‐5	NUM
eurjchem-1561	38	38	)	)	PUNCT
eurjchem-1561	38	39	coordinates	coordinate	NOUN
eurjchem-1561	38	40	.	.	PUNCT
eurjchem-1561	39	1	the	the	DET
eurjchem-1561	39	2	obtained	obtain	VERB
eurjchem-1561	39	3	energy	energy	NOUN
eurjchem-1561	39	4	values	value	NOUN
eurjchem-1561	39	5	for	for	ADP
eurjchem-1561	39	6	all	all	DET
eurjchem-1561	39	7	points	point	NOUN
eurjchem-1561	39	8	are	be	AUX
eurjchem-1561	39	9	plotted	plot	VERB
eurjchem-1561	39	10	then	then	ADV
eurjchem-1561	39	11	against	against	ADP
eurjchem-1561	39	12	the	the	DET
eurjchem-1561	39	13	corresponding	correspond	VERB
eurjchem-1561	39	14	lengths	length	NOUN
eurjchem-1561	39	15	of	of	ADP
eurjchem-1561	39	16	the	the	DET
eurjchem-1561	39	17	reaction	reaction	NOUN
eurjchem-1561	39	18	coordinate	coordinate	NOUN
eurjchem-1561	39	19	to	to	PART
eurjchem-1561	39	20	describe	describe	VERB
eurjchem-1561	39	21	the	the	DET
eurjchem-1561	39	22	required	require	VERB
eurjchem-1561	39	23	reaction	reaction	NOUN
eurjchem-1561	39	24	path	path	NOUN
eurjchem-1561	39	25	,	,	PUNCT
eurjchem-1561	39	26	the	the	DET
eurjchem-1561	39	27	knowledge	knowledge	NOUN
eurjchem-1561	39	28	of	of	ADP
eurjchem-1561	39	29	which	which	PRON
eurjchem-1561	39	30	enables	enable	VERB
eurjchem-1561	39	31	the	the	DET
eurjchem-1561	39	32	assignment	assignment	NOUN
eurjchem-1561	39	33	of	of	ADP
eurjchem-1561	39	34	energies	energy	NOUN
eurjchem-1561	39	35	and	and	CCONJ
eurjchem-1561	39	36	geometric	geometric	ADJ
eurjchem-1561	39	37	parameters	parameter	NOUN
eurjchem-1561	39	38	of	of	ADP
eurjchem-1561	39	39	the	the	DET
eurjchem-1561	39	40	reaction	reaction	NOUN
eurjchem-1561	39	41	(	(	PUNCT
eurjchem-1561	39	42	ts	ts	NOUN
eurjchem-1561	39	43	)	)	PUNCT
eurjchem-1561	39	44	and	and	CCONJ
eurjchem-1561	39	45	(	(	PUNCT
eurjchem-1561	39	46	rp	rp	NOUN
eurjchem-1561	39	47	)	)	PUNCT
eurjchem-1561	39	48	.	.	PUNCT
eurjchem-1561	40	1	for	for	ADP
eurjchem-1561	40	2	the	the	DET
eurjchem-1561	40	3	energy	energy	NOUN
eurjchem-1561	40	4	calculation	calculation	NOUN
eurjchem-1561	40	5	,	,	PUNCT
eurjchem-1561	40	6	we	we	PRON
eurjchem-1561	40	7	apply	apply	VERB
eurjchem-1561	40	8	the	the	DET
eurjchem-1561	40	9	ab‐initio	ab‐initio	NOUN
eurjchem-1561	40	10	density	density	NOUN
eurjchem-1561	40	11	functional	functional	ADJ
eurjchem-1561	40	12	theory	theory	NOUN
eurjchem-1561	40	13	method	method	NOUN
eurjchem-1561	40	14	(	(	PUNCT
eurjchem-1561	40	15	dft	dft	NOUN
eurjchem-1561	40	16	)	)	PUNCT
eurjchem-1561	41	1	[	[	X
eurjchem-1561	41	2	23‐25	23‐25	X
eurjchem-1561	41	3	]	]	PUNCT
eurjchem-1561	41	4	in	in	ADP
eurjchem-1561	41	5	the	the	DET
eurjchem-1561	41	6	b3lyp	b3lyp	NUM
eurjchem-1561	41	7	form	form	NOUN
eurjchem-1561	41	8	[	[	X
eurjchem-1561	41	9	26	26	NUM
eurjchem-1561	41	10	,	,	PUNCT
eurjchem-1561	41	11	27	27	NUM
eurjchem-1561	41	12	]	]	PUNCT
eurjchem-1561	41	13	as	as	SCONJ
eurjchem-1561	41	14	programmed	program	VERB
eurjchem-1561	41	15	within	within	ADP
eurjchem-1561	41	16	the	the	DET
eurjchem-1561	41	17	gaussian03	gaussian03	NOUN
eurjchem-1561	41	18	program	program	NOUN
eurjchem-1561	41	19	system	system	NOUN
eurjchem-1561	41	20	of	of	ADP
eurjchem-1561	41	21	pople	pople	PROPN
eurjchem-1561	41	22	et	et	PROPN
eurjchem-1561	41	23	al	al	PROPN
eurjchem-1561	41	24	.	.	PUNCT
eurjchem-1561	42	1	[	[	X
eurjchem-1561	42	2	28	28	NUM
eurjchem-1561	42	3	]	]	PUNCT
eurjchem-1561	42	4	.	.	PUNCT
eurjchem-1561	43	1	the	the	DET
eurjchem-1561	43	2	6‐311	6‐311	NOUN
eurjchem-1561	43	3	g	g	NOUN
eurjchem-1561	43	4	gaussian	gaussian	ADJ
eurjchem-1561	43	5	basis	basis	NOUN
eurjchem-1561	43	6	set	set	NOUN
eurjchem-1561	43	7	was	be	AUX
eurjchem-1561	43	8	chosen	choose	VERB
eurjchem-1561	43	9	for	for	ADP
eurjchem-1561	43	10	the	the	DET
eurjchem-1561	43	11	application	application	NOUN
eurjchem-1561	43	12	.	.	PUNCT
eurjchem-1561	44	1	the	the	DET
eurjchem-1561	44	2	molek9000	molek9000	PROPN
eurjchem-1561	44	3	program	program	NOUN
eurjchem-1561	44	4	of	of	ADP
eurjchem-1561	44	5	p.	p.	PROPN
eurjchem-1561	44	6	bischof	bischof	NOUN
eurjchem-1561	44	7	,	,	PUNCT
eurjchem-1561	44	8	heidelberg	heidelberg	PROPN
eurjchem-1561	44	9	was	be	AUX
eurjchem-1561	44	10	used	use	VERB
eurjchem-1561	44	11	[	[	X
eurjchem-1561	44	12	29	29	NUM
eurjchem-1561	44	13	]	]	PUNCT
eurjchem-1561	44	14	for	for	ADP
eurjchem-1561	44	15	the	the	DET
eurjchem-1561	44	16	discussion	discussion	NOUN
eurjchem-1561	44	17	of	of	ADP
eurjchem-1561	44	18	the	the	DET
eurjchem-1561	44	19	corresponding	corresponding	ADJ
eurjchem-1561	44	20	geometries	geometry	NOUN
eurjchem-1561	44	21	.	.	PUNCT
eurjchem-1561	45	1	3	3	X
eurjchem-1561	45	2	.	.	NOUN
eurjchem-1561	45	3	results	result	NOUN
eurjchem-1561	45	4	and	and	CCONJ
eurjchem-1561	45	5	discussion	discussion	NOUN
eurjchem-1561	45	6	following	follow	VERB
eurjchem-1561	45	7	the	the	DET
eurjchem-1561	45	8	above	above	ADV
eurjchem-1561	45	9	described	describe	VERB
eurjchem-1561	45	10	strategy	strategy	NOUN
eurjchem-1561	45	11	in	in	ADP
eurjchem-1561	45	12	discussing	discuss	VERB
eurjchem-1561	45	13	the	the	DET
eurjchem-1561	45	14	bond	bond	NOUN
eurjchem-1561	45	15	cleavage	cleavage	NOUN
eurjchem-1561	45	16	problem	problem	NOUN
eurjchem-1561	45	17	,	,	PUNCT
eurjchem-1561	45	18	the	the	DET
eurjchem-1561	45	19	following	follow	VERB
eurjchem-1561	45	20	results	result	NOUN
eurjchem-1561	45	21	are	be	AUX
eurjchem-1561	45	22	obtained	obtain	VERB
eurjchem-1561	45	23	for	for	ADP
eurjchem-1561	45	24	the	the	DET
eurjchem-1561	45	25	two	two	NUM
eurjchem-1561	45	26	aromatic	aromatic	ADJ
eurjchem-1561	45	27	molecules	molecule	NOUN
eurjchem-1561	45	28	chrysene	chrysene	NOUN
eurjchem-1561	45	29	and	and	CCONJ
eurjchem-1561	45	30	perylene	perylene	ADJ
eurjchem-1561	45	31	.	.	PUNCT
eurjchem-1561	46	1	3.1	3.1	NUM
eurjchem-1561	46	2	.	.	PUNCT
eurjchem-1561	46	3	chrysene	chrysene	PROPN
eurjchem-1561	46	4	3.1.1	3.1.1	NUM
eurjchem-1561	46	5	.	.	PUNCT
eurjchem-1561	47	1	c1‐c2	c1‐c2	PROPN
eurjchem-1561	47	2	bond	bond	NOUN
eurjchem-1561	47	3	cleavage	cleavage	NOUN
eurjchem-1561	47	4	according	accord	VERB
eurjchem-1561	47	5	to	to	ADP
eurjchem-1561	47	6	the	the	DET
eurjchem-1561	47	7	dft	dft	PROPN
eurjchem-1561	47	8	results	result	NOUN
eurjchem-1561	47	9	,	,	PUNCT
eurjchem-1561	47	10	the	the	DET
eurjchem-1561	47	11	singlet	singlet	NOUN
eurjchem-1561	47	12	(	(	PUNCT
eurjchem-1561	47	13	ts	ts	NOUN
eurjchem-1561	47	14	)	)	PUNCT
eurjchem-1561	47	15	of	of	ADP
eurjchem-1561	47	16	this	this	DET
eurjchem-1561	47	17	reaction	reaction	NOUN
eurjchem-1561	47	18	is	be	AUX
eurjchem-1561	47	19	depicted	depict	VERB
eurjchem-1561	47	20	by	by	ADP
eurjchem-1561	47	21	an	an	DET
eurjchem-1561	47	22	aromatic	aromatic	ADJ
eurjchem-1561	47	23	6‐electron	6‐electron	NUM
eurjchem-1561	47	24	ring	ring	NOUN
eurjchem-1561	47	25	,	,	PUNCT
eurjchem-1561	47	26	in	in	ADP
eurjchem-1561	47	27	which	which	PRON
eurjchem-1561	47	28	the	the	DET
eurjchem-1561	47	29	c1	c1	NOUN
eurjchem-1561	47	30	…	…	PUNCT
eurjchem-1561	47	31	c2	c2	PROPN
eurjchem-1561	47	32	distance	distance	NOUN
eurjchem-1561	47	33	is	be	AUX
eurjchem-1561	47	34	3.6	3.6	NUM
eurjchem-1561	47	35	å	å	NOUN
eurjchem-1561	47	36	.	.	PUNCT
eurjchem-1561	48	1	it	it	PRON
eurjchem-1561	48	2	is	be	AUX
eurjchem-1561	48	3	formed	form	VERB
eurjchem-1561	48	4	through	through	ADP
eurjchem-1561	48	5	a	a	DET
eurjchem-1561	48	6	disrotatoric	disrotatoric	ADJ
eurjchem-1561	48	7	ring	ring	NOUN
eurjchem-1561	48	8	opening	opening	NOUN
eurjchem-1561	48	9	mechanism	mechanism	NOUN
eurjchem-1561	48	10	[	[	X
eurjchem-1561	48	11	8	8	NUM
eurjchem-1561	48	12	]	]	PUNCT
eurjchem-1561	48	13	(	(	PUNCT
eurjchem-1561	48	14	figure	figure	NOUN
eurjchem-1561	48	15	2	2	NUM
eurjchem-1561	48	16	)	)	PUNCT
eurjchem-1561	48	17	.	.	PUNCT
eurjchem-1561	49	1	beyond	beyond	ADP
eurjchem-1561	49	2	the	the	DET
eurjchem-1561	49	3	ts	ts	ADP
eurjchem-1561	49	4	a	a	DET
eurjchem-1561	49	5	h3	h3	NOUN
eurjchem-1561	49	6	migration	migration	NOUN
eurjchem-1561	49	7	from	from	ADP
eurjchem-1561	49	8	c3	c3	PROPN
eurjchem-1561	49	9	atom	atom	NOUN
eurjchem-1561	49	10	to	to	ADP
eurjchem-1561	49	11	c2	c2	PROPN
eurjchem-1561	49	12	follows	follow	VERB
eurjchem-1561	49	13	,	,	PUNCT
eurjchem-1561	49	14	forming	form	VERB
eurjchem-1561	49	15	a	a	DET
eurjchem-1561	49	16	ch2	ch2	NOUN
eurjchem-1561	49	17	and	and	CCONJ
eurjchem-1561	49	18	an	an	DET
eurjchem-1561	49	19	allenyl‐	allenyl‐	PROPN
eurjchem-1561	49	20	,	,	PUNCT
eurjchem-1561	49	21	h2c2	h2c2	PROPN
eurjchem-1561	49	22	=	=	SYM
eurjchem-1561	49	23	c3	c3	PROPN
eurjchem-1561	49	24	=	=	PROPN
eurjchem-1561	49	25	hc4‐c4a‐	hc4‐c4a‐	PROPN
eurjchem-1561	49	26	group	group	NOUN
eurjchem-1561	49	27	.	.	PUNCT
eurjchem-1561	50	1	the	the	DET
eurjchem-1561	50	2	reaction	reaction	NOUN
eurjchem-1561	50	3	proceeds	proceed	VERB
eurjchem-1561	50	4	maintaining	maintain	VERB
eurjchem-1561	50	5	the	the	DET
eurjchem-1561	50	6	coplanarity	coplanarity	NOUN
eurjchem-1561	50	7	of	of	ADP
eurjchem-1561	50	8	the	the	DET
eurjchem-1561	50	9	molecule	molecule	NOUN
eurjchem-1561	50	10	towards	towards	ADP
eurjchem-1561	50	11	the	the	DET
eurjchem-1561	50	12	(	(	PUNCT
eurjchem-1561	50	13	s	s	NOUN
eurjchem-1561	50	14	)	)	PUNCT
eurjchem-1561	50	15	reaction	reaction	NOUN
eurjchem-1561	50	16	product	product	NOUN
eurjchem-1561	50	17	.	.	PUNCT
eurjchem-1561	51	1	the	the	DET
eurjchem-1561	51	2	reaction	reaction	NOUN
eurjchem-1561	51	3	is	be	AUX
eurjchem-1561	51	4	of	of	ADP
eurjchem-1561	51	5	the	the	DET
eurjchem-1561	51	6	following	follow	VERB
eurjchem-1561	51	7	energy	energy	NOUN
eurjchem-1561	51	8	values	value	NOUN
eurjchem-1561	51	9	,	,	PUNCT
eurjchem-1561	51	10	ea	ea	X
eurjchem-1561	51	11	=	=	SYM
eurjchem-1561	51	12	197.69	197.69	NUM
eurjchem-1561	51	13	kcal	kcal	NOUN
eurjchem-1561	51	14	/	/	SYM
eurjchem-1561	51	15	mol	mol	PROPN
eurjchem-1561	51	16	,	,	PUNCT
eurjchem-1561	51	17	er	er	INTJ
eurjchem-1561	51	18	(	(	PUNCT
eurjchem-1561	51	19	s	s	NOUN
eurjchem-1561	51	20	)	)	PUNCT
eurjchem-1561	51	21	=	=	SYM
eurjchem-1561	51	22	132.36	132.36	NUM
eurjchem-1561	51	23	kcal	kcal	NOUN
eurjchem-1561	51	24	/	/	SYM
eurjchem-1561	51	25	mol	mol	PROPN
eurjchem-1561	52	1	and	and	CCONJ
eurjchem-1561	52	2	er	er	INTJ
eurjchem-1561	52	3	(	(	PUNCT
eurjchem-1561	52	4	t	t	NOUN
eurjchem-1561	52	5	)	)	PUNCT
eurjchem-1561	52	6	=	=	PUNCT
eurjchem-1561	53	1	157.78	157.78	NUM
eurjchem-1561	53	2	kcal	kcal	NOUN
eurjchem-1561	53	3	/	/	SYM
eurjchem-1561	53	4	mol	mol	PROPN
eurjchem-1561	53	5	.	.	PUNCT
eurjchem-1561	54	1	according	accord	VERB
eurjchem-1561	54	2	to	to	ADP
eurjchem-1561	54	3	the	the	DET
eurjchem-1561	54	4	calculated	calculate	VERB
eurjchem-1561	54	5	(	(	PUNCT
eurjchem-1561	54	6	endothermic	endothermic	NOUN
eurjchem-1561	54	7	)	)	PUNCT
eurjchem-1561	54	8	reaction	reaction	NOUN
eurjchem-1561	54	9	energies	energy	NOUN
eurjchem-1561	54	10	,	,	PUNCT
eurjchem-1561	54	11	the	the	DET
eurjchem-1561	54	12	singlet	singlet	ADJ
eurjchem-1561	54	13	product	product	NOUN
eurjchem-1561	54	14	is	be	AUX
eurjchem-1561	54	15	of	of	ADP
eurjchem-1561	54	16	a	a	DET
eurjchem-1561	54	17	smaller	small	ADJ
eurjchem-1561	54	18	energy	energy	NOUN
eurjchem-1561	54	19	content	content	NOUN
eurjchem-1561	54	20	and	and	CCONJ
eurjchem-1561	54	21	should	should	AUX
eurjchem-1561	54	22	represent	represent	VERB
eurjchem-1561	54	23	the	the	DET
eurjchem-1561	54	24	actual	actual	ADJ
eurjchem-1561	54	25	reaction	reaction	NOUN
eurjchem-1561	54	26	product	product	NOUN
eurjchem-1561	54	27	.	.	PUNCT
eurjchem-1561	55	1	figure	figure	NOUN
eurjchem-1561	55	2	2	2	NUM
eurjchem-1561	55	3	.	.	PUNCT
eurjchem-1561	55	4	calculated	calculate	VERB
eurjchem-1561	55	5	reaction	reaction	NOUN
eurjchem-1561	55	6	path	path	NOUN
eurjchem-1561	55	7	for	for	ADP
eurjchem-1561	55	8	the	the	DET
eurjchem-1561	55	9	c1‐c2	c1‐c2	NOUN
eurjchem-1561	55	10	bond	bond	NOUN
eurjchem-1561	55	11	cleavage	cleavage	NOUN
eurjchem-1561	55	12	in	in	ADP
eurjchem-1561	55	13	chrysene	chrysene	ADJ
eurjchem-1561	55	14	molecule	molecule	NOUN
eurjchem-1561	55	15	.	.	PUNCT
eurjchem-1561	56	1	the	the	DET
eurjchem-1561	56	2	calculated	calculate	VERB
eurjchem-1561	56	3	activation	activation	NOUN
eurjchem-1561	56	4	energy	energy	NOUN
eurjchem-1561	56	5	is	be	AUX
eurjchem-1561	56	6	197.69	197.69	NUM
eurjchem-1561	56	7	kcal	kcal	NOUN
eurjchem-1561	56	8	/	/	SYM
eurjchem-1561	56	9	mol	mol	PROPN
eurjchem-1561	56	10	;	;	PUNCT
eurjchem-1561	56	11	the	the	DET
eurjchem-1561	56	12	calculated	calculate	VERB
eurjchem-1561	56	13	reaction	reaction	NOUN
eurjchem-1561	56	14	energy	energy	NOUN
eurjchem-1561	56	15	for	for	ADP
eurjchem-1561	56	16	the	the	DET
eurjchem-1561	56	17	(	(	PUNCT
eurjchem-1561	56	18	s	s	NOUN
eurjchem-1561	56	19	)	)	PUNCT
eurjchem-1561	56	20	rp	rp	NOUN
eurjchem-1561	56	21	is	be	AUX
eurjchem-1561	56	22	132.36	132.36	NUM
eurjchem-1561	56	23	kcal	kcal	NOUN
eurjchem-1561	56	24	/	/	SYM
eurjchem-1561	56	25	mol	mol	NOUN
eurjchem-1561	56	26	and	and	CCONJ
eurjchem-1561	56	27	for	for	ADP
eurjchem-1561	56	28	the	the	DET
eurjchem-1561	56	29	(	(	PUNCT
eurjchem-1561	56	30	t	t	NOUN
eurjchem-1561	56	31	)	)	PUNCT
eurjchem-1561	56	32	product	product	NOUN
eurjchem-1561	56	33	is	be	AUX
eurjchem-1561	56	34	157.78	157.78	NUM
eurjchem-1561	56	35	kcal	kcal	NOUN
eurjchem-1561	56	36	/	/	SYM
eurjchem-1561	56	37	mol	mol	NOUN
eurjchem-1561	56	38	.	.	PUNCT
eurjchem-1561	57	1	3.1.2	3.1.2	NUM
eurjchem-1561	57	2	.	.	PUNCT
eurjchem-1561	57	3	c2‐c3	c2‐c3	VERB
eurjchem-1561	57	4	bond	bond	NOUN
eurjchem-1561	57	5	cleavage	cleavage	NOUN
eurjchem-1561	57	6	the	the	DET
eurjchem-1561	57	7	cleavage	cleavage	NOUN
eurjchem-1561	57	8	of	of	ADP
eurjchem-1561	57	9	this	this	DET
eurjchem-1561	57	10	bond	bond	NOUN
eurjchem-1561	57	11	proceeds	proceed	NOUN
eurjchem-1561	57	12	via	via	ADP
eurjchem-1561	57	13	a	a	DET
eurjchem-1561	57	14	(	(	PUNCT
eurjchem-1561	57	15	s	s	NOUN
eurjchem-1561	57	16	)	)	PUNCT
eurjchem-1561	57	17	coplanar	coplanar	ADJ
eurjchem-1561	57	18	(	(	PUNCT
eurjchem-1561	57	19	ts	ts	NOUN
eurjchem-1561	57	20	)	)	PUNCT
eurjchem-1561	57	21	in	in	ADP
eurjchem-1561	57	22	the	the	DET
eurjchem-1561	57	23	form	form	NOUN
eurjchem-1561	57	24	of	of	ADP
eurjchem-1561	57	25	a	a	DET
eurjchem-1561	57	26	disrotatoric	disrotatoric	ADJ
eurjchem-1561	57	27	ring	ring	NOUN
eurjchem-1561	57	28	opening	opening	NOUN
eurjchem-1561	57	29	.	.	PUNCT
eurjchem-1561	58	1	no	no	DET
eurjchem-1561	58	2	h	h	NOUN
eurjchem-1561	58	3	atom	atom	NOUN
eurjchem-1561	58	4	migration	migration	NOUN
eurjchem-1561	58	5	occurs	occur	VERB
eurjchem-1561	58	6	after	after	ADP
eurjchem-1561	58	7	the	the	DET
eurjchem-1561	58	8	ring	ring	NOUN
eurjchem-1561	58	9	opening	opening	NOUN
eurjchem-1561	58	10	,	,	PUNCT
eurjchem-1561	58	11	probably	probably	ADV
eurjchem-1561	58	12	due	due	ADP
eurjchem-1561	58	13	to	to	ADP
eurjchem-1561	58	14	the	the	DET
eurjchem-1561	58	15	impossible	impossible	ADJ
eurjchem-1561	58	16	formation	formation	NOUN
eurjchem-1561	58	17	of	of	ADP
eurjchem-1561	58	18	an	an	DET
eurjchem-1561	58	19	allenyl‐	allenyl‐	NOUN
eurjchem-1561	58	20	or	or	CCONJ
eurjchem-1561	58	21	butadienyl‐	butadienyl‐	NOUN
eurjchem-1561	58	22	group	group	NOUN
eurjchem-1561	58	23	.	.	PUNCT
eurjchem-1561	59	1	the	the	DET
eurjchem-1561	59	2	calculated	calculate	VERB
eurjchem-1561	59	3	activation	activation	NOUN
eurjchem-1561	59	4	energy	energy	NOUN
eurjchem-1561	59	5	of	of	ADP
eurjchem-1561	59	6	the	the	DET
eurjchem-1561	59	7	reaction	reaction	NOUN
eurjchem-1561	59	8	is	be	AUX
eurjchem-1561	59	9	179.60	179.60	NUM
eurjchem-1561	59	10	kcal	kcal	NOUN
eurjchem-1561	59	11	/	/	SYM
eurjchem-1561	59	12	mol	mol	PROPN
eurjchem-1561	59	13	.	.	PUNCT
eurjchem-1561	60	1	the	the	DET
eurjchem-1561	60	2	reaction	reaction	NOUN
eurjchem-1561	60	3	energy	energy	NOUN
eurjchem-1561	60	4	for	for	ADP
eurjchem-1561	60	5	the	the	DET
eurjchem-1561	60	6	(	(	PUNCT
eurjchem-1561	60	7	s	s	NOUN
eurjchem-1561	60	8	)	)	PUNCT
eurjchem-1561	60	9	rp	rp	NOUN
eurjchem-1561	60	10	is	be	AUX
eurjchem-1561	60	11	88.61	88.61	NUM
eurjchem-1561	60	12	kcal	kcal	NOUN
eurjchem-1561	60	13	/	/	SYM
eurjchem-1561	60	14	mol	mol	PROPN
eurjchem-1561	60	15	and	and	CCONJ
eurjchem-1561	60	16	that	that	PRON
eurjchem-1561	60	17	for	for	ADP
eurjchem-1561	60	18	the	the	DET
eurjchem-1561	60	19	(	(	PUNCT
eurjchem-1561	60	20	t	t	NOUN
eurjchem-1561	60	21	)	)	PUNCT
eurjchem-1561	60	22	product	product	NOUN
eurjchem-1561	60	23	is	be	AUX
eurjchem-1561	60	24	124.16	124.16	NUM
eurjchem-1561	60	25	kcal	kcal	NOUN
eurjchem-1561	60	26	/	/	SYM
eurjchem-1561	60	27	mol	mol	PROPN
eurjchem-1561	60	28	.	.	PUNCT
eurjchem-1561	61	1	the	the	DET
eurjchem-1561	61	2	energy	energy	NOUN
eurjchem-1561	61	3	values	value	NOUN
eurjchem-1561	61	4	suggest	suggest	VERB
eurjchem-1561	61	5	that	that	SCONJ
eurjchem-1561	61	6	the	the	DET
eurjchem-1561	61	7	singlet	singlet	NOUN
eurjchem-1561	61	8	is	be	AUX
eurjchem-1561	61	9	favored	favor	VERB
eurjchem-1561	61	10	over	over	ADP
eurjchem-1561	61	11	the	the	DET
eurjchem-1561	61	12	triplet	triplet	NOUN
eurjchem-1561	61	13	(	(	PUNCT
eurjchem-1561	61	14	rp	rp	NOUN
eurjchem-1561	61	15	)	)	PUNCT
eurjchem-1561	61	16	formation	formation	NOUN
eurjchem-1561	61	17	.	.	PUNCT
eurjchem-1561	62	1	both	both	CCONJ
eurjchem-1561	62	2	the	the	DET
eurjchem-1561	62	3	activation	activation	NOUN
eurjchem-1561	62	4	energy	energy	NOUN
eurjchem-1561	62	5	and	and	CCONJ
eurjchem-1561	62	6	energy	energy	NOUN
eurjchem-1561	62	7	of	of	ADP
eurjchem-1561	62	8	the	the	DET
eurjchem-1561	62	9	reaction	reaction	NOUN
eurjchem-1561	62	10	product	product	NOUN
eurjchem-1561	62	11	are	be	AUX
eurjchem-1561	62	12	smaller	small	ADJ
eurjchem-1561	62	13	in	in	ADP
eurjchem-1561	62	14	magnitude	magnitude	NOUN
eurjchem-1561	62	15	than	than	ADP
eurjchem-1561	62	16	the	the	DET
eurjchem-1561	62	17	corresponding	corresponding	ADJ
eurjchem-1561	62	18	values	value	NOUN
eurjchem-1561	62	19	for	for	ADP
eurjchem-1561	62	20	the	the	DET
eurjchem-1561	62	21	c1‐c2	c1‐c2	NOUN
eurjchem-1561	62	22	bond	bond	NOUN
eurjchem-1561	62	23	.	.	PUNCT
eurjchem-1561	63	1	they	they	PRON
eurjchem-1561	63	2	suggest	suggest	VERB
eurjchem-1561	63	3	an	an	DET
eurjchem-1561	63	4	essential	essential	ADJ
eurjchem-1561	63	5	single	single	ADJ
eurjchem-1561	63	6	bond	bond	NOUN
eurjchem-1561	63	7	character	character	NOUN
eurjchem-1561	63	8	for	for	ADP
eurjchem-1561	63	9	the	the	DET
eurjchem-1561	63	10	c2‐c3	c2‐c3	NOUN
eurjchem-1561	63	11	bond	bond	NOUN
eurjchem-1561	63	12	.	.	PUNCT
eurjchem-1561	64	1	3.1.3	3.1.3	NUM
eurjchem-1561	64	2	.	.	NOUN
eurjchem-1561	64	3	c3‐c4	c3‐c4	PROPN
eurjchem-1561	64	4	bond	bond	NOUN
eurjchem-1561	64	5	cleavage	cleavage	NOUN
eurjchem-1561	64	6	according	accord	VERB
eurjchem-1561	64	7	to	to	ADP
eurjchem-1561	64	8	the	the	DET
eurjchem-1561	64	9	present	present	ADJ
eurjchem-1561	64	10	treatment	treatment	NOUN
eurjchem-1561	64	11	,	,	PUNCT
eurjchem-1561	64	12	this	this	DET
eurjchem-1561	64	13	reaction	reaction	NOUN
eurjchem-1561	64	14	occurs	occur	VERB
eurjchem-1561	64	15	via	via	ADP
eurjchem-1561	64	16	a	a	DET
eurjchem-1561	64	17	coplanar	coplanar	ADJ
eurjchem-1561	64	18	(	(	PUNCT
eurjchem-1561	64	19	s	s	NOUN
eurjchem-1561	64	20	)	)	PUNCT
eurjchem-1561	64	21	transition	transition	NOUN
eurjchem-1561	64	22	state	state	NOUN
eurjchem-1561	64	23	at	at	ADP
eurjchem-1561	64	24	the	the	DET
eurjchem-1561	64	25	c3	c3	NOUN
eurjchem-1561	64	26	…	…	PUNCT
eurjchem-1561	64	27	c4	c4	NOUN
eurjchem-1561	64	28	distance	distance	NOUN
eurjchem-1561	64	29	of	of	ADP
eurjchem-1561	64	30	3.3	3.3	NUM
eurjchem-1561	64	31	å	å	NOUN
eurjchem-1561	64	32	.	.	PUNCT
eurjchem-1561	65	1	it	it	PRON
eurjchem-1561	65	2	proceeds	proceed	VERB
eurjchem-1561	65	3	then	then	ADV
eurjchem-1561	65	4	towards	towards	ADP
eurjchem-1561	65	5	the	the	DET
eurjchem-1561	65	6	(	(	PUNCT
eurjchem-1561	65	7	s	s	NOUN
eurjchem-1561	65	8	)	)	PUNCT
eurjchem-1561	65	9	product	product	NOUN
eurjchem-1561	65	10	maintaining	maintain	VERB
eurjchem-1561	65	11	the	the	DET
eurjchem-1561	65	12	coplanarity	coplanarity	NOUN
eurjchem-1561	65	13	of	of	ADP
eurjchem-1561	65	14	the	the	DET
eurjchem-1561	65	15	molecule	molecule	NOUN
eurjchem-1561	65	16	.	.	PUNCT
eurjchem-1561	66	1	no	no	DET
eurjchem-1561	66	2	h	h	NOUN
eurjchem-1561	66	3	atom	atom	NOUN
eurjchem-1561	66	4	migration	migration	NOUN
eurjchem-1561	66	5	,	,	PUNCT
eurjchem-1561	66	6	and	and	CCONJ
eurjchem-1561	66	7	thus	thus	ADV
eurjchem-1561	66	8	no	no	DET
eurjchem-1561	66	9	ch2	ch2	PROPN
eurjchem-1561	66	10	group	group	NOUN
eurjchem-1561	66	11	formation	formation	NOUN
eurjchem-1561	66	12	,	,	PUNCT
eurjchem-1561	66	13	is	be	AUX
eurjchem-1561	66	14	predicted	predict	VERB
eurjchem-1561	66	15	.	.	PUNCT
eurjchem-1561	67	1	it	it	PRON
eurjchem-1561	67	2	appears	appear	VERB
eurjchem-1561	67	3	that	that	SCONJ
eurjchem-1561	67	4	keeping	keep	VERB
eurjchem-1561	67	5	the	the	DET
eurjchem-1561	67	6	molecular	molecular	ADJ
eurjchem-1561	67	7	planarity	planarity	NOUN
eurjchem-1561	67	8	of	of	ADP
eurjchem-1561	67	9	the	the	DET
eurjchem-1561	67	10	(	(	PUNCT
eurjchem-1561	67	11	s	s	NOUN
eurjchem-1561	67	12	)	)	PUNCT
eurjchem-1561	67	13	product	product	NOUN
eurjchem-1561	67	14	,	,	PUNCT
eurjchem-1561	67	15	and	and	CCONJ
eurjchem-1561	67	16	consequently	consequently	ADV
eurjchem-1561	67	17	increasing	increase	VERB
eurjchem-1561	67	18	the	the	DET
eurjchem-1561	67	19	π‐conjugation	π‐conjugation	PUNCT
eurjchem-1561	67	20	energy	energy	NOUN
eurjchem-1561	67	21	stabilizes	stabilize	VERB
eurjchem-1561	67	22	the	the	DET
eurjchem-1561	67	23	reaction	reaction	NOUN
eurjchem-1561	67	24	product	product	NOUN
eurjchem-1561	67	25	.	.	PUNCT
eurjchem-1561	68	1	the	the	DET
eurjchem-1561	68	2	calculated	calculated	ADJ
eurjchem-1561	68	3	energy	energy	NOUN
eurjchem-1561	68	4	of	of	ADP
eurjchem-1561	68	5	c3‐c4	c3‐c4	NOUN
eurjchem-1561	68	6	(	(	PUNCT
eurjchem-1561	68	7	s	s	NOUN
eurjchem-1561	68	8	)	)	PUNCT
eurjchem-1561	68	9	reaction	reaction	NOUN
eurjchem-1561	68	10	product	product	NOUN
eurjchem-1561	68	11	,	,	PUNCT
eurjchem-1561	68	12	118.11	118.11	NUM
eurjchem-1561	68	13	kcal	kcal	NOUN
eurjchem-1561	68	14	/	/	SYM
eurjchem-1561	68	15	mol	mol	PROPN
eurjchem-1561	68	16	is	be	AUX
eurjchem-1561	68	17	smaller	small	ADJ
eurjchem-1561	68	18	than	than	ADP
eurjchem-1561	68	19	that	that	PRON
eurjchem-1561	68	20	of	of	ADP
eurjchem-1561	68	21	c1‐c2	c1‐c2	PROPN
eurjchem-1561	68	22	(	(	PUNCT
eurjchem-1561	68	23	s	s	NOUN
eurjchem-1561	68	24	)	)	PUNCT
eurjchem-1561	68	25	product	product	NOUN
eurjchem-1561	68	26	,	,	PUNCT
eurjchem-1561	68	27	132.36	132.36	NUM
eurjchem-1561	68	28	kcal	kcal	NOUN
eurjchem-1561	68	29	/	/	SYM
eurjchem-1561	68	30	mol	mol	PROPN
eurjchem-1561	68	31	.	.	PROPN
eurjchem-1561	68	32	figure	figure	NOUN
eurjchem-1561	68	33	2	2	NUM
eurjchem-1561	68	34	,	,	PUNCT
eurjchem-1561	68	35	and	and	CCONJ
eurjchem-1561	68	36	higher	high	ADJ
eurjchem-1561	68	37	than	than	ADP
eurjchem-1561	68	38	that	that	PRON
eurjchem-1561	68	39	of	of	ADP
eurjchem-1561	68	40	c2‐c3	c2‐c3	NOUN
eurjchem-1561	68	41	(	(	PUNCT
eurjchem-1561	68	42	s	s	NOUN
eurjchem-1561	68	43	)	)	PUNCT
eurjchem-1561	68	44	product	product	NOUN
eurjchem-1561	68	45	,	,	PUNCT
eurjchem-1561	68	46	88.61	88.61	NUM
eurjchem-1561	68	47	kcal	kcal	NOUN
eurjchem-1561	68	48	/	/	SYM
eurjchem-1561	68	49	mol	mol	PROPN
eurjchem-1561	68	50	.	.	PROPN
eurjchem-1561	68	51	290	290	NUM
eurjchem-1561	68	52	shanshal	shanshal	NOUN
eurjchem-1561	68	53	and	and	CCONJ
eurjchem-1561	68	54	yusuf	yusuf	PROPN
eurjchem-1561	68	55	/	/	SYM
eurjchem-1561	68	56	european	european	PROPN
eurjchem-1561	68	57	journal	journal	PROPN
eurjchem-1561	68	58	of	of	ADP
eurjchem-1561	68	59	chemistry	chemistry	NOUN
eurjchem-1561	68	60	8	8	NUM
eurjchem-1561	68	61	(	(	PUNCT
eurjchem-1561	68	62	3	3	NUM
eurjchem-1561	68	63	)	)	PUNCT
eurjchem-1561	68	64	(	(	PUNCT
eurjchem-1561	68	65	2017	2017	NUM
eurjchem-1561	68	66	)	)	PUNCT
eurjchem-1561	69	1	288‐292	288‐292	NUM
eurjchem-1561	69	2	table	table	NOUN
eurjchem-1561	69	3	1	1	NUM
eurjchem-1561	69	4	.	.	PUNCT
eurjchem-1561	69	5	calculated	calculate	VERB
eurjchem-1561	69	6	energies	energy	NOUN
eurjchem-1561	69	7	and	and	CCONJ
eurjchem-1561	69	8	ci	ci	NOUN
eurjchem-1561	69	9	…	…	SYM
eurjchem-1561	69	10	cj	cj	NOUN
eurjchem-1561	69	11	bond	bond	NOUN
eurjchem-1561	69	12	lengths	length	NOUN
eurjchem-1561	69	13	at	at	ADP
eurjchem-1561	69	14	the	the	DET
eurjchem-1561	69	15	ts	ts	NOUN
eurjchem-1561	69	16	of	of	ADP
eurjchem-1561	69	17	the	the	DET
eurjchem-1561	69	18	c‐c	c‐c	PROPN
eurjchem-1561	69	19	and	and	CCONJ
eurjchem-1561	69	20	c‐h	c‐h	PROPN
eurjchem-1561	69	21	bond	bond	NOUN
eurjchem-1561	69	22	cleavage	cleavage	NOUN
eurjchem-1561	69	23	reactions	reaction	NOUN
eurjchem-1561	69	24	of	of	ADP
eurjchem-1561	69	25	chrysene	chrysene	ADJ
eurjchem-1561	69	26	molecule	molecule	NOUN
eurjchem-1561	69	27	.	.	PUNCT
eurjchem-1561	70	1	bond	bond	NOUN
eurjchem-1561	70	2	types	type	NOUN
eurjchem-1561	70	3	transition	transition	NOUN
eurjchem-1561	70	4	state	state	NOUN
eurjchem-1561	70	5	singlet	singlet	ADJ
eurjchem-1561	70	6	state	state	NOUN
eurjchem-1561	70	7	triplet	triplet	NOUN
eurjchem-1561	70	8	state	state	NOUN
eurjchem-1561	70	9	bond	bond	NOUN
eurjchem-1561	70	10	length	length	NOUN
eurjchem-1561	70	11	(	(	PUNCT
eurjchem-1561	70	12	å	å	NOUN
eurjchem-1561	70	13	)	)	PUNCT
eurjchem-1561	70	14	energy	energy	NOUN
eurjchem-1561	70	15	(	(	PUNCT
eurjchem-1561	70	16	kcal	kcal	NOUN
eurjchem-1561	70	17	/	/	SYM
eurjchem-1561	70	18	mol	mol	NOUN
eurjchem-1561	70	19	)	)	PUNCT
eurjchem-1561	70	20	bond	bond	NOUN
eurjchem-1561	70	21	length	length	NOUN
eurjchem-1561	70	22	(	(	PUNCT
eurjchem-1561	70	23	å	å	NOUN
eurjchem-1561	70	24	)	)	PUNCT
eurjchem-1561	70	25	energy	energy	NOUN
eurjchem-1561	70	26	(	(	PUNCT
eurjchem-1561	70	27	kcal	kcal	NOUN
eurjchem-1561	70	28	/	/	SYM
eurjchem-1561	70	29	mol	mol	NOUN
eurjchem-1561	70	30	)	)	PUNCT
eurjchem-1561	70	31	bond	bond	NOUN
eurjchem-1561	70	32	length	length	NOUN
eurjchem-1561	70	33	(	(	PUNCT
eurjchem-1561	70	34	å	å	NOUN
eurjchem-1561	70	35	)	)	PUNCT
eurjchem-1561	70	36	energy	energy	NOUN
eurjchem-1561	70	37	(	(	PUNCT
eurjchem-1561	70	38	kcal	kcal	NOUN
eurjchem-1561	70	39	/	/	SYM
eurjchem-1561	70	40	mol	mol	PROPN
eurjchem-1561	70	41	)	)	PUNCT
eurjchem-1561	70	42	c1‐c2	c1‐c2	NOUN
eurjchem-1561	70	43	3.6	3.6	NUM
eurjchem-1561	70	44	197.69	197.69	NUM
eurjchem-1561	70	45	3.7	3.7	NUM
eurjchem-1561	70	46	132.36	132.36	NUM
eurjchem-1561	70	47	3.7	3.7	NUM
eurjchem-1561	70	48	157.78	157.78	NUM
eurjchem-1561	70	49	c2‐c3	c2‐c3	NOUN
eurjchem-1561	70	50	3.5	3.5	NUM
eurjchem-1561	70	51	179.60	179.60	NUM
eurjchem-1561	70	52	3.6	3.6	NUM
eurjchem-1561	70	53	88.61	88.61	NUM
eurjchem-1561	70	54	3.6	3.6	NUM
eurjchem-1561	70	55	124.16	124.16	NUM
eurjchem-1561	70	56	c3‐c4	c3‐c4	NOUN
eurjchem-1561	70	57	3.3	3.3	NUM
eurjchem-1561	70	58	179.66	179.66	NUM
eurjchem-1561	70	59	3.4	3.4	NUM
eurjchem-1561	70	60	118.11	118.11	NUM
eurjchem-1561	70	61	3.4	3.4	NUM
eurjchem-1561	70	62	166.59	166.59	NUM
eurjchem-1561	70	63	c4‐c4a	c4‐c4a	NOUN
eurjchem-1561	70	64	3.6	3.6	NUM
eurjchem-1561	70	65	165.71	165.71	NUM
eurjchem-1561	70	66	3.7	3.7	NUM
eurjchem-1561	70	67	106.69	106.69	NUM
eurjchem-1561	70	68	3.7	3.7	NUM
eurjchem-1561	70	69	136.47	136.47	NUM
eurjchem-1561	70	70	c4a‐c4b	c4a‐c4b	VERB
eurjchem-1561	70	71	3.9	3.9	NUM
eurjchem-1561	70	72	171.63	171.63	NUM
eurjchem-1561	70	73	4.0	4.0	NUM
eurjchem-1561	70	74	118.58	118.58	NUM
eurjchem-1561	70	75	4.0	4.0	NUM
eurjchem-1561	70	76	131.64	131.64	NUM
eurjchem-1561	70	77	c1‐c12a	c1‐c12a	NUM
eurjchem-1561	70	78	3.6	3.6	NUM
eurjchem-1561	70	79	170.79	170.79	NUM
eurjchem-1561	70	80	3.7	3.7	NUM
eurjchem-1561	70	81	108.80	108.80	NUM
eurjchem-1561	70	82	3.7	3.7	NUM
eurjchem-1561	70	83	146.61	146.61	NUM
eurjchem-1561	70	84	c10b‐c11	c10b‐c11	ADJ
eurjchem-1561	70	85	3.5	3.5	NUM
eurjchem-1561	70	86	162.13	162.13	NUM
eurjchem-1561	70	87	3.6	3.6	NUM
eurjchem-1561	70	88	95.57	95.57	NUM
eurjchem-1561	70	89	3.6	3.6	NUM
eurjchem-1561	70	90	131.13	131.13	NUM
eurjchem-1561	70	91	c4a‐c12a	c4a‐c12a	PUNCT
eurjchem-1561	70	92	2.8	2.8	NUM
eurjchem-1561	70	93	136.97	136.97	NUM
eurjchem-1561	70	94	2.9	2.9	NUM
eurjchem-1561	70	95	114.55	114.55	NUM
eurjchem-1561	70	96	2.9	2.9	NUM
eurjchem-1561	70	97	138.43	138.43	NUM
eurjchem-1561	70	98	c12‐c12a	c12‐c12a	NOUN
eurjchem-1561	70	99	3.5	3.5	NUM
eurjchem-1561	70	100	165.81	165.81	NUM
eurjchem-1561	70	101	3.6	3.6	NUM
eurjchem-1561	70	102	102.75	102.75	NUM
eurjchem-1561	70	103	3.6	3.6	NUM
eurjchem-1561	70	104	132.59	132.59	NUM
eurjchem-1561	70	105	c1‐h1	c1‐h1	NOUN
eurjchem-1561	70	106	3.5	3.5	NUM
eurjchem-1561	70	107	148.57	148.57	NUM
eurjchem-1561	70	108	‐	‐	NOUN
eurjchem-1561	70	109	‐	‐	ADV
eurjchem-1561	70	110	3.6	3.6	NUM
eurjchem-1561	70	111	117.69	117.69	NUM
eurjchem-1561	70	112	c2‐h2	c2‐h2	NOUN
eurjchem-1561	70	113	3.7	3.7	NUM
eurjchem-1561	70	114	154.28	154.28	NUM
eurjchem-1561	70	115	‐	‐	NOUN
eurjchem-1561	70	116	‐	‐	ADV
eurjchem-1561	70	117	3.8	3.8	NUM
eurjchem-1561	70	118	117.25	117.25	NUM
eurjchem-1561	70	119	c11‐h11	c11‐h11	PROPN
eurjchem-1561	70	120	4.0	4.0	NUM
eurjchem-1561	70	121	154.96	154.96	NUM
eurjchem-1561	70	122	‐	‐	NOUN
eurjchem-1561	70	123	‐	‐	ADV
eurjchem-1561	70	124	4.1	4.1	NUM
eurjchem-1561	70	125	115.17	115.17	NUM
eurjchem-1561	70	126	c12‐h12	c12‐h12	NOUN
eurjchem-1561	70	127	3.8	3.8	NUM
eurjchem-1561	70	128	152.59	152.59	NUM
eurjchem-1561	70	129	3.9	3.9	NUM
eurjchem-1561	70	130	116.77	116.77	NUM
eurjchem-1561	70	131	3.9	3.9	NUM
eurjchem-1561	70	132	117.23	117.23	NUM
eurjchem-1561	70	133	assigning	assign	VERB
eurjchem-1561	70	134	an	an	DET
eurjchem-1561	70	135	essential	essential	ADJ
eurjchem-1561	70	136	double	double	ADJ
eurjchem-1561	70	137	bond	bond	NOUN
eurjchem-1561	70	138	character	character	NOUN
eurjchem-1561	70	139	for	for	ADP
eurjchem-1561	70	140	c1‐c2	c1‐c2	PROPN
eurjchem-1561	70	141	,	,	PUNCT
eurjchem-1561	70	142	the	the	DET
eurjchem-1561	70	143	(	(	PUNCT
eurjchem-1561	70	144	s	s	NOUN
eurjchem-1561	70	145	)	)	PUNCT
eurjchem-1561	70	146	reaction	reaction	NOUN
eurjchem-1561	70	147	product	product	NOUN
eurjchem-1561	70	148	of	of	ADP
eurjchem-1561	70	149	which	which	PRON
eurjchem-1561	70	150	appreciates	appreciate	VERB
eurjchem-1561	70	151	an	an	DET
eurjchem-1561	70	152	extra	extra	ADJ
eurjchem-1561	70	153	stabilization	stabilization	NOUN
eurjchem-1561	70	154	due	due	ADP
eurjchem-1561	70	155	to	to	ADP
eurjchem-1561	70	156	the	the	DET
eurjchem-1561	70	157	h	h	NOUN
eurjchem-1561	70	158	atom	atom	NOUN
eurjchem-1561	70	159	migration	migration	NOUN
eurjchem-1561	70	160	,	,	PUNCT
eurjchem-1561	70	161	the	the	DET
eurjchem-1561	70	162	high	high	ADJ
eurjchem-1561	70	163	energy	energy	NOUN
eurjchem-1561	70	164	of	of	ADP
eurjchem-1561	70	165	the	the	DET
eurjchem-1561	70	166	c3‐c4	c3‐c4	NOUN
eurjchem-1561	70	167	(	(	PUNCT
eurjchem-1561	70	168	s	s	NOUN
eurjchem-1561	70	169	)	)	PUNCT
eurjchem-1561	70	170	product	product	NOUN
eurjchem-1561	70	171	suggests	suggest	VERB
eurjchem-1561	70	172	an	an	DET
eurjchem-1561	70	173	essential	essential	ADJ
eurjchem-1561	70	174	double	double	ADJ
eurjchem-1561	70	175	bond	bond	NOUN
eurjchem-1561	70	176	character	character	NOUN
eurjchem-1561	70	177	to	to	ADP
eurjchem-1561	70	178	this	this	DET
eurjchem-1561	70	179	bond	bond	NOUN
eurjchem-1561	70	180	too	too	ADV
eurjchem-1561	70	181	.	.	PUNCT
eurjchem-1561	71	1	3.1.4	3.1.4	NUM
eurjchem-1561	71	2	.	.	PUNCT
eurjchem-1561	71	3	c4‐c4a	c4‐c4a	ADJ
eurjchem-1561	71	4	bond	bond	NOUN
eurjchem-1561	71	5	cleavage	cleavage	NOUN
eurjchem-1561	71	6	the	the	DET
eurjchem-1561	71	7	cleavage	cleavage	NOUN
eurjchem-1561	71	8	reaction	reaction	NOUN
eurjchem-1561	71	9	of	of	ADP
eurjchem-1561	71	10	this	this	DET
eurjchem-1561	71	11	bond	bond	NOUN
eurjchem-1561	71	12	proceeds	proceed	VERB
eurjchem-1561	71	13	through	through	ADP
eurjchem-1561	71	14	a	a	DET
eurjchem-1561	71	15	coplanar	coplanar	ADJ
eurjchem-1561	71	16	aromatic	aromatic	NOUN
eurjchem-1561	71	17	ts	ts	ADP
eurjchem-1561	71	18	of	of	ADP
eurjchem-1561	71	19	an	an	DET
eurjchem-1561	71	20	activation	activation	NOUN
eurjchem-1561	71	21	energy	energy	NOUN
eurjchem-1561	71	22	165.71	165.71	NUM
eurjchem-1561	71	23	kcal	kcal	NOUN
eurjchem-1561	71	24	/	/	SYM
eurjchem-1561	71	25	mol	mol	PROPN
eurjchem-1561	71	26	.	.	PUNCT
eurjchem-1561	72	1	a	a	DET
eurjchem-1561	72	2	stable	stable	ADJ
eurjchem-1561	72	3	(	(	PUNCT
eurjchem-1561	72	4	s	s	NOUN
eurjchem-1561	72	5	)	)	PUNCT
eurjchem-1561	72	6	reaction	reaction	NOUN
eurjchem-1561	72	7	product	product	NOUN
eurjchem-1561	72	8	is	be	AUX
eurjchem-1561	72	9	then	then	ADV
eurjchem-1561	72	10	formed	form	VERB
eurjchem-1561	72	11	via	via	ADP
eurjchem-1561	72	12	a	a	DET
eurjchem-1561	72	13	h	h	NOUN
eurjchem-1561	72	14	atom	atom	NOUN
eurjchem-1561	72	15	shift	shift	NOUN
eurjchem-1561	72	16	from	from	ADP
eurjchem-1561	72	17	c3	c3	PROPN
eurjchem-1561	72	18	to	to	ADP
eurjchem-1561	72	19	c4	c4	VERB
eurjchem-1561	72	20	.	.	PUNCT
eurjchem-1561	73	1	the	the	DET
eurjchem-1561	73	2	so	so	ADV
eurjchem-1561	73	3	formed	form	VERB
eurjchem-1561	73	4	butadienyl‐	butadienyl‐	NOUN
eurjchem-1561	73	5	segment	segment	NOUN
eurjchem-1561	73	6	exerts	exert	VERB
eurjchem-1561	73	7	an	an	DET
eurjchem-1561	73	8	extra	extra	ADJ
eurjchem-1561	73	9	conjugation	conjugation	NOUN
eurjchem-1561	73	10	which	which	PRON
eurjchem-1561	73	11	stabilizes	stabilize	VERB
eurjchem-1561	73	12	the	the	DET
eurjchem-1561	73	13	reaction	reaction	NOUN
eurjchem-1561	73	14	product	product	NOUN
eurjchem-1561	73	15	.	.	PUNCT
eurjchem-1561	74	1	no	no	DET
eurjchem-1561	74	2	such	such	ADJ
eurjchem-1561	74	3	h	h	NOUN
eurjchem-1561	74	4	atom	atom	NOUN
eurjchem-1561	74	5	shift	shift	NOUN
eurjchem-1561	74	6	nor	nor	CCONJ
eurjchem-1561	74	7	a	a	DET
eurjchem-1561	74	8	formation	formation	NOUN
eurjchem-1561	74	9	of	of	ADP
eurjchem-1561	74	10	a	a	DET
eurjchem-1561	74	11	butadienyl‐	butadienyl‐	NOUN
eurjchem-1561	74	12	group	group	NOUN
eurjchem-1561	74	13	is	be	AUX
eurjchem-1561	74	14	predicted	predict	VERB
eurjchem-1561	74	15	for	for	ADP
eurjchem-1561	74	16	the	the	DET
eurjchem-1561	74	17	(	(	PUNCT
eurjchem-1561	74	18	t	t	NOUN
eurjchem-1561	74	19	)	)	PUNCT
eurjchem-1561	74	20	product	product	NOUN
eurjchem-1561	74	21	.	.	PUNCT
eurjchem-1561	75	1	relative	relative	ADJ
eurjchem-1561	75	2	to	to	ADP
eurjchem-1561	75	3	the	the	DET
eurjchem-1561	75	4	energy	energy	NOUN
eurjchem-1561	75	5	of	of	ADP
eurjchem-1561	75	6	the	the	DET
eurjchem-1561	75	7	stable	stable	ADJ
eurjchem-1561	75	8	chrysene	chrysene	NOUN
eurjchem-1561	75	9	molecule	molecule	NOUN
eurjchem-1561	75	10	,	,	PUNCT
eurjchem-1561	75	11	considered	consider	VERB
eurjchem-1561	75	12	to	to	PART
eurjchem-1561	75	13	be	be	AUX
eurjchem-1561	75	14	0.0	0.0	NUM
eurjchem-1561	75	15	kcal	kcal	NUM
eurjchem-1561	75	16	/	/	SYM
eurjchem-1561	75	17	mol	mol	PROPN
eurjchem-1561	75	18	.	.	PUNCT
eurjchem-1561	76	1	the	the	DET
eurjchem-1561	76	2	calculated	calculated	ADJ
eurjchem-1561	76	3	energy	energy	NOUN
eurjchem-1561	76	4	of	of	ADP
eurjchem-1561	76	5	the	the	DET
eurjchem-1561	76	6	(	(	PUNCT
eurjchem-1561	76	7	s	s	NOUN
eurjchem-1561	76	8	)	)	PUNCT
eurjchem-1561	76	9	product	product	NOUN
eurjchem-1561	76	10	is	be	AUX
eurjchem-1561	76	11	106.69	106.69	NUM
eurjchem-1561	76	12	kcal	kcal	NOUN
eurjchem-1561	76	13	/	/	SYM
eurjchem-1561	76	14	mol	mol	ADP
eurjchem-1561	76	15	that	that	PRON
eurjchem-1561	76	16	of	of	ADP
eurjchem-1561	76	17	the	the	DET
eurjchem-1561	76	18	(	(	PUNCT
eurjchem-1561	76	19	t	t	NOUN
eurjchem-1561	76	20	)	)	PUNCT
eurjchem-1561	76	21	reaction	reaction	NOUN
eurjchem-1561	76	22	product	product	NOUN
eurjchem-1561	76	23	is	be	AUX
eurjchem-1561	76	24	136.47	136.47	NUM
eurjchem-1561	76	25	kcal	kcal	NOUN
eurjchem-1561	76	26	/	/	SYM
eurjchem-1561	76	27	mol	mol	PROPN
eurjchem-1561	76	28	.	.	PUNCT
eurjchem-1561	77	1	the	the	DET
eurjchem-1561	77	2	energy	energy	NOUN
eurjchem-1561	77	3	difference	difference	NOUN
eurjchem-1561	77	4	of	of	ADP
eurjchem-1561	77	5	30.2	30.2	NUM
eurjchem-1561	77	6	kcal	kcal	NOUN
eurjchem-1561	77	7	/	/	SYM
eurjchem-1561	77	8	mol	mol	PROPN
eurjchem-1561	77	9	demonstrates	demonstrate	VERB
eurjchem-1561	77	10	the	the	DET
eurjchem-1561	77	11	stabilization	stabilization	NOUN
eurjchem-1561	77	12	of	of	ADP
eurjchem-1561	77	13	the	the	DET
eurjchem-1561	77	14	(	(	PUNCT
eurjchem-1561	77	15	s	s	NOUN
eurjchem-1561	77	16	)	)	PUNCT
eurjchem-1561	77	17	over	over	ADP
eurjchem-1561	77	18	the	the	DET
eurjchem-1561	77	19	(	(	PUNCT
eurjchem-1561	77	20	t	t	NOUN
eurjchem-1561	77	21	)	)	PUNCT
eurjchem-1561	77	22	reaction	reaction	NOUN
eurjchem-1561	77	23	product	product	NOUN
eurjchem-1561	77	24	.	.	PUNCT
eurjchem-1561	78	1	3.1.5	3.1.5	X
eurjchem-1561	78	2	.	.	X
eurjchem-1561	78	3	c4a‐c4b	c4a‐c4b	VERB
eurjchem-1561	78	4	bond	bond	NOUN
eurjchem-1561	78	5	cleavage	cleavage	NOUN
eurjchem-1561	78	6	a	a	DET
eurjchem-1561	78	7	disrotatoric	disrotatoric	ADJ
eurjchem-1561	78	8	bond	bond	NOUN
eurjchem-1561	78	9	cleavage	cleavage	NOUN
eurjchem-1561	78	10	of	of	ADP
eurjchem-1561	78	11	this	this	DET
eurjchem-1561	78	12	bond	bond	NOUN
eurjchem-1561	78	13	takes	take	VERB
eurjchem-1561	78	14	place	place	NOUN
eurjchem-1561	78	15	,	,	PUNCT
eurjchem-1561	78	16	with	with	ADP
eurjchem-1561	78	17	no	no	DET
eurjchem-1561	78	18	h	h	NOUN
eurjchem-1561	78	19	atom	atom	NOUN
eurjchem-1561	78	20	shift	shift	NOUN
eurjchem-1561	78	21	following	following	NOUN
eurjchem-1561	78	22	.	.	PUNCT
eurjchem-1561	79	1	the	the	DET
eurjchem-1561	79	2	(	(	PUNCT
eurjchem-1561	79	3	s	s	NOUN
eurjchem-1561	79	4	)	)	PUNCT
eurjchem-1561	79	5	product	product	NOUN
eurjchem-1561	79	6	is	be	AUX
eurjchem-1561	79	7	of	of	ADP
eurjchem-1561	79	8	a	a	DET
eurjchem-1561	79	9	deformed	deform	VERB
eurjchem-1561	79	10	cis‐	cis‐	NOUN
eurjchem-1561	79	11	stilbene	stilbene	NOUN
eurjchem-1561	79	12	shaped	shape	VERB
eurjchem-1561	79	13	structure	structure	NOUN
eurjchem-1561	79	14	in	in	ADP
eurjchem-1561	79	15	which	which	PRON
eurjchem-1561	79	16	the	the	DET
eurjchem-1561	79	17	phenyl‐	phenyl‐	NOUN
eurjchem-1561	79	18	and	and	CCONJ
eurjchem-1561	79	19	naphthyl‐	naphthyl‐	NOUN
eurjchem-1561	79	20	rings	ring	NOUN
eurjchem-1561	79	21	are	be	AUX
eurjchem-1561	79	22	rotated	rotate	VERB
eurjchem-1561	79	23	out	out	ADP
eurjchem-1561	79	24	of	of	ADP
eurjchem-1561	79	25	the	the	DET
eurjchem-1561	79	26	h‐c	h‐c	NOUN
eurjchem-1561	79	27	=	=	NOUN
eurjchem-1561	79	28	c	c	NOUN
eurjchem-1561	79	29	h	h	NOUN
eurjchem-1561	79	30	plane	plane	NOUN
eurjchem-1561	79	31	in	in	ADP
eurjchem-1561	79	32	a	a	DET
eurjchem-1561	79	33	disrotatoric	disrotatoric	ADJ
eurjchem-1561	79	34	conformation	conformation	NOUN
eurjchem-1561	79	35	.	.	PUNCT
eurjchem-1561	80	1	in	in	ADP
eurjchem-1561	80	2	the	the	DET
eurjchem-1561	80	3	(	(	PUNCT
eurjchem-1561	80	4	t	t	NOUN
eurjchem-1561	80	5	)	)	PUNCT
eurjchem-1561	80	6	reaction	reaction	NOUN
eurjchem-1561	80	7	product	product	NOUN
eurjchem-1561	80	8	only	only	ADV
eurjchem-1561	80	9	one	one	NUM
eurjchem-1561	80	10	ring	ring	NOUN
eurjchem-1561	80	11	(	(	PUNCT
eurjchem-1561	80	12	phenyl	phenyl	NOUN
eurjchem-1561	80	13	)	)	PUNCT
eurjchem-1561	80	14	is	be	AUX
eurjchem-1561	80	15	rotated	rotate	VERB
eurjchem-1561	80	16	out	out	ADP
eurjchem-1561	80	17	of	of	ADP
eurjchem-1561	80	18	the	the	DET
eurjchem-1561	80	19	h‐c	h‐c	NOUN
eurjchem-1561	80	20	=	=	NOUN
eurjchem-1561	80	21	c	c	NOUN
eurjchem-1561	80	22	h	h	NOUN
eurjchem-1561	80	23	plane	plane	NOUN
eurjchem-1561	80	24	.	.	PUNCT
eurjchem-1561	81	1	the	the	DET
eurjchem-1561	81	2	calculated	calculate	VERB
eurjchem-1561	81	3	activation	activation	NOUN
eurjchem-1561	81	4	energy	energy	NOUN
eurjchem-1561	81	5	of	of	ADP
eurjchem-1561	81	6	the	the	DET
eurjchem-1561	81	7	reaction	reaction	NOUN
eurjchem-1561	81	8	is	be	AUX
eurjchem-1561	81	9	171.63	171.63	NUM
eurjchem-1561	81	10	kcal	kcal	PROPN
eurjchem-1561	81	11	/	/	SYM
eurjchem-1561	81	12	mol	mol	PROPN
eurjchem-1561	81	13	,	,	PUNCT
eurjchem-1561	81	14	the	the	DET
eurjchem-1561	81	15	calculated	calculated	ADJ
eurjchem-1561	81	16	reaction	reaction	NOUN
eurjchem-1561	81	17	energies	energy	NOUN
eurjchem-1561	81	18	are	be	AUX
eurjchem-1561	81	19	er	er	INTJ
eurjchem-1561	81	20	=	=	SYM
eurjchem-1561	81	21	118.58	118.58	NUM
eurjchem-1561	81	22	kcal	kcal	NOUN
eurjchem-1561	81	23	/	/	SYM
eurjchem-1561	81	24	mol	mol	NOUN
eurjchem-1561	81	25	for	for	ADP
eurjchem-1561	81	26	thesinglet	thesinglet	NOUN
eurjchem-1561	81	27	and	and	CCONJ
eurjchem-1561	81	28	131.64	131.64	NUM
eurjchem-1561	81	29	kcal	kcal	NOUN
eurjchem-1561	81	30	/	/	SYM
eurjchem-1561	81	31	mol	mol	NOUN
eurjchem-1561	81	32	for	for	ADP
eurjchem-1561	81	33	the	the	DET
eurjchem-1561	81	34	triplet	triplet	NOUN
eurjchem-1561	81	35	reaction	reaction	NOUN
eurjchem-1561	81	36	product	product	NOUN
eurjchem-1561	81	37	.	.	PUNCT
eurjchem-1561	82	1	3.1.6	3.1.6	X
eurjchem-1561	82	2	.	.	PUNCT
eurjchem-1561	82	3	c1‐c12a	c1‐c12a	NOUN
eurjchem-1561	82	4	bond	bond	NOUN
eurjchem-1561	82	5	cleavage	cleavage	NOUN
eurjchem-1561	82	6	the	the	DET
eurjchem-1561	82	7	cleavage	cleavage	NOUN
eurjchem-1561	82	8	of	of	ADP
eurjchem-1561	82	9	this	this	DET
eurjchem-1561	82	10	bond	bond	NOUN
eurjchem-1561	82	11	takes	take	VERB
eurjchem-1561	82	12	place	place	NOUN
eurjchem-1561	82	13	through	through	ADP
eurjchem-1561	82	14	a	a	DET
eurjchem-1561	82	15	disrotatoric	disrotatoric	ADJ
eurjchem-1561	82	16	ring	ring	NOUN
eurjchem-1561	82	17	opening	opening	NOUN
eurjchem-1561	82	18	too	too	ADV
eurjchem-1561	82	19	,	,	PUNCT
eurjchem-1561	82	20	where	where	SCONJ
eurjchem-1561	82	21	the	the	DET
eurjchem-1561	82	22	c1‐c2‐c3	c1‐c2‐c3	PROPN
eurjchem-1561	82	23	segment	segment	NOUN
eurjchem-1561	82	24	is	be	AUX
eurjchem-1561	82	25	rotated	rotate	VERB
eurjchem-1561	82	26	out	out	ADP
eurjchem-1561	82	27	of	of	ADP
eurjchem-1561	82	28	the	the	DET
eurjchem-1561	82	29	phenanthrenyl‐	phenanthrenyl‐	NOUN
eurjchem-1561	82	30	rest	rest	NOUN
eurjchem-1561	82	31	of	of	ADP
eurjchem-1561	82	32	the	the	DET
eurjchem-1561	82	33	molecule	molecule	NOUN
eurjchem-1561	82	34	maintaining	maintain	VERB
eurjchem-1561	82	35	an	an	DET
eurjchem-1561	82	36	expected	expect	VERB
eurjchem-1561	82	37	(	(	PUNCT
eurjchem-1561	82	38	+	+	NOUN
eurjchem-1561	82	39	)	)	PUNCT
eurjchem-1561	82	40	interaction	interaction	NOUN
eurjchem-1561	82	41	between	between	ADP
eurjchem-1561	82	42	the	the	DET
eurjchem-1561	82	43	c1	c1	PROPN
eurjchem-1561	82	44	and	and	CCONJ
eurjchem-1561	82	45	c12a	c12a	PUNCT
eurjchem-1561	82	46	atomic	atomic	ADJ
eurjchem-1561	82	47	orbitals	orbital	NOUN
eurjchem-1561	82	48	.	.	PUNCT
eurjchem-1561	83	1	the	the	DET
eurjchem-1561	83	2	calculated	calculate	VERB
eurjchem-1561	83	3	reaction	reaction	NOUN
eurjchem-1561	83	4	ts	ts	ADP
eurjchem-1561	83	5	is	be	AUX
eurjchem-1561	83	6	non‐	non‐	PROPN
eurjchem-1561	83	7	coplanar	coplanar	ADJ
eurjchem-1561	83	8	and	and	CCONJ
eurjchem-1561	83	9	aromatic	aromatic	ADJ
eurjchem-1561	83	10	.	.	PUNCT
eurjchem-1561	84	1	further	further	ADJ
eurjchem-1561	84	2	progress	progress	NOUN
eurjchem-1561	84	3	of	of	ADP
eurjchem-1561	84	4	the	the	DET
eurjchem-1561	84	5	reaction	reaction	NOUN
eurjchem-1561	84	6	includes	include	VERB
eurjchem-1561	84	7	a	a	DET
eurjchem-1561	84	8	h3	h3	NOUN
eurjchem-1561	84	9	atom	atom	NOUN
eurjchem-1561	84	10	shift	shift	NOUN
eurjchem-1561	84	11	from	from	ADP
eurjchem-1561	84	12	c3	c3	PROPN
eurjchem-1561	84	13	to	to	ADP
eurjchem-1561	84	14	c2	c2	PROPN
eurjchem-1561	84	15	forming	form	VERB
eurjchem-1561	84	16	a	a	DET
eurjchem-1561	84	17	ch2	ch2	NOUN
eurjchem-1561	84	18	group	group	NOUN
eurjchem-1561	84	19	.	.	PUNCT
eurjchem-1561	85	1	the	the	DET
eurjchem-1561	85	2	stable	stable	ADJ
eurjchem-1561	85	3	final	final	ADJ
eurjchem-1561	85	4	(	(	PUNCT
eurjchem-1561	85	5	s	s	NOUN
eurjchem-1561	85	6	)	)	PUNCT
eurjchem-1561	85	7	product	product	NOUN
eurjchem-1561	85	8	is	be	AUX
eurjchem-1561	85	9	a	a	DET
eurjchem-1561	85	10	coplanar	coplanar	ADJ
eurjchem-1561	85	11	diradical	diradical	NOUN
eurjchem-1561	85	12	.	.	PUNCT
eurjchem-1561	86	1	for	for	ADP
eurjchem-1561	86	2	the	the	DET
eurjchem-1561	86	3	virtual	virtual	ADJ
eurjchem-1561	86	4	(	(	PUNCT
eurjchem-1561	86	5	t	t	NOUN
eurjchem-1561	86	6	)	)	PUNCT
eurjchem-1561	86	7	reaction	reaction	NOUN
eurjchem-1561	86	8	product	product	NOUN
eurjchem-1561	86	9	no	no	DET
eurjchem-1561	86	10	h	h	NOUN
eurjchem-1561	86	11	atom	atom	NOUN
eurjchem-1561	86	12	shift	shift	NOUN
eurjchem-1561	86	13	is	be	AUX
eurjchem-1561	86	14	predicted	predict	VERB
eurjchem-1561	86	15	and	and	CCONJ
eurjchem-1561	86	16	the	the	DET
eurjchem-1561	86	17	molecule	molecule	NOUN
eurjchem-1561	86	18	maintains	maintain	VERB
eurjchem-1561	86	19	a	a	DET
eurjchem-1561	86	20	conformation	conformation	NOUN
eurjchem-1561	86	21	similar	similar	ADJ
eurjchem-1561	86	22	to	to	ADP
eurjchem-1561	86	23	that	that	PRON
eurjchem-1561	86	24	of	of	ADP
eurjchem-1561	86	25	the	the	DET
eurjchem-1561	86	26	ts	ts	NOUN
eurjchem-1561	86	27	.	.	PUNCT
eurjchem-1561	87	1	the	the	DET
eurjchem-1561	87	2	calculated	calculate	VERB
eurjchem-1561	87	3	activation	activation	NOUN
eurjchem-1561	87	4	energy	energy	NOUN
eurjchem-1561	87	5	of	of	ADP
eurjchem-1561	87	6	the	the	DET
eurjchem-1561	87	7	reaction	reaction	NOUN
eurjchem-1561	87	8	is	be	AUX
eurjchem-1561	87	9	170.79	170.79	NUM
eurjchem-1561	87	10	kcal	kcal	NOUN
eurjchem-1561	87	11	/	/	SYM
eurjchem-1561	87	12	mol	mol	PROPN
eurjchem-1561	87	13	.	.	PUNCT
eurjchem-1561	88	1	the	the	DET
eurjchem-1561	88	2	calculated	calculate	VERB
eurjchem-1561	88	3	reaction	reaction	NOUN
eurjchem-1561	88	4	energy	energy	NOUN
eurjchem-1561	88	5	is	be	AUX
eurjchem-1561	88	6	108.80	108.80	NUM
eurjchem-1561	88	7	kcal	kcal	NOUN
eurjchem-1561	88	8	/	/	SYM
eurjchem-1561	88	9	mol	mol	PROPN
eurjchem-1561	88	10	.	.	PUNCT
eurjchem-1561	89	1	the	the	DET
eurjchem-1561	89	2	c1‐c12a	c1‐c12a	NOUN
eurjchem-1561	89	3	bond	bond	NOUN
eurjchem-1561	89	4	might	might	AUX
eurjchem-1561	89	5	be	be	AUX
eurjchem-1561	89	6	assigned	assign	VERB
eurjchem-1561	89	7	an	an	DET
eurjchem-1561	89	8	essential	essential	ADJ
eurjchem-1561	89	9	single	single	ADJ
eurjchem-1561	89	10	bond	bond	NOUN
eurjchem-1561	89	11	on	on	ADP
eurjchem-1561	89	12	the	the	DET
eurjchem-1561	89	13	basis	basis	NOUN
eurjchem-1561	89	14	of	of	ADP
eurjchem-1561	89	15	the	the	DET
eurjchem-1561	89	16	calculated	calculated	ADJ
eurjchem-1561	89	17	energy	energy	NOUN
eurjchem-1561	89	18	values	value	NOUN
eurjchem-1561	89	19	.	.	PUNCT
eurjchem-1561	90	1	3.1.7	3.1.7	X
eurjchem-1561	90	2	.	.	PUNCT
eurjchem-1561	90	3	c10b‐c11	c10b‐c11	ADJ
eurjchem-1561	90	4	bond	bond	NOUN
eurjchem-1561	90	5	cleavage	cleavage	NOUN
eurjchem-1561	90	6	a	a	DET
eurjchem-1561	90	7	disrotatoric	disrotatoric	ADJ
eurjchem-1561	90	8	ring	ring	NOUN
eurjchem-1561	90	9	opening	opening	NOUN
eurjchem-1561	90	10	leads	lead	VERB
eurjchem-1561	90	11	to	to	ADP
eurjchem-1561	90	12	the	the	DET
eurjchem-1561	90	13	(	(	PUNCT
eurjchem-1561	90	14	s	s	X
eurjchem-1561	90	15	)	)	PUNCT
eurjchem-1561	90	16	ts	ts	ADV
eurjchem-1561	90	17	at	at	ADP
eurjchem-1561	90	18	the	the	DET
eurjchem-1561	90	19	c10	c10	PROPN
eurjchem-1561	90	20	…	…	SYM
eurjchem-1561	90	21	c11	c11	ADJ
eurjchem-1561	90	22	bond	bond	NOUN
eurjchem-1561	90	23	distance	distance	NOUN
eurjchem-1561	90	24	of	of	ADP
eurjchem-1561	90	25	3.4	3.4	NUM
eurjchem-1561	90	26	å	å	NOUN
eurjchem-1561	90	27	.	.	PUNCT
eurjchem-1561	91	1	further	further	ADJ
eurjchem-1561	91	2	progress	progress	NOUN
eurjchem-1561	91	3	of	of	ADP
eurjchem-1561	91	4	the	the	DET
eurjchem-1561	91	5	reaction	reaction	NOUN
eurjchem-1561	91	6	leads	lead	VERB
eurjchem-1561	91	7	to	to	ADP
eurjchem-1561	91	8	the	the	DET
eurjchem-1561	91	9	rotation	rotation	NOUN
eurjchem-1561	91	10	of	of	ADP
eurjchem-1561	91	11	the	the	DET
eurjchem-1561	91	12	phenyl	phenyl	NOUN
eurjchem-1561	91	13	ring	ring	NOUN
eurjchem-1561	91	14	around	around	ADP
eurjchem-1561	91	15	its	its	PRON
eurjchem-1561	91	16	bond	bond	NOUN
eurjchem-1561	91	17	to	to	ADP
eurjchem-1561	91	18	the	the	DET
eurjchem-1561	91	19	naphthyl	naphthyl	PROPN
eurjchem-1561	91	20	ring	ring	NOUN
eurjchem-1561	91	21	by	by	ADP
eurjchem-1561	91	22	approximately	approximately	ADV
eurjchem-1561	91	23	180	180	NUM
eurjchem-1561	91	24	°	°	NOUN
eurjchem-1561	91	25	.	.	PUNCT
eurjchem-1561	92	1	the	the	DET
eurjchem-1561	92	2	final	final	ADJ
eurjchem-1561	92	3	(	(	PUNCT
eurjchem-1561	92	4	s	s	NOUN
eurjchem-1561	92	5	)	)	PUNCT
eurjchem-1561	92	6	rp	rp	NOUN
eurjchem-1561	92	7	shows	show	VERB
eurjchem-1561	92	8	the	the	DET
eurjchem-1561	92	9	c11h11	c11h11	ADJ
eurjchem-1561	92	10	bond	bond	NOUN
eurjchem-1561	92	11	facing	face	VERB
eurjchem-1561	92	12	the	the	DET
eurjchem-1561	92	13	c5h5	c5h5	ADJ
eurjchem-1561	92	14	bond	bond	NOUN
eurjchem-1561	92	15	.	.	PUNCT
eurjchem-1561	93	1	no	no	DET
eurjchem-1561	93	2	h	h	NOUN
eurjchem-1561	93	3	atom	atom	NOUN
eurjchem-1561	93	4	shift	shift	NOUN
eurjchem-1561	93	5	is	be	AUX
eurjchem-1561	93	6	predicted	predict	VERB
eurjchem-1561	93	7	.	.	PUNCT
eurjchem-1561	94	1	the	the	DET
eurjchem-1561	94	2	calculated	calculated	ADJ
eurjchem-1561	94	3	energy	energy	NOUN
eurjchem-1561	94	4	values	value	NOUN
eurjchem-1561	94	5	are	be	AUX
eurjchem-1561	94	6	162.13	162.13	NUM
eurjchem-1561	94	7	for	for	ADP
eurjchem-1561	94	8	the	the	DET
eurjchem-1561	94	9	activation	activation	NOUN
eurjchem-1561	94	10	energy	energy	NOUN
eurjchem-1561	94	11	,	,	PUNCT
eurjchem-1561	94	12	95.57	95.57	NUM
eurjchem-1561	94	13	for	for	ADP
eurjchem-1561	94	14	the	the	DET
eurjchem-1561	94	15	(	(	PUNCT
eurjchem-1561	94	16	s	s	NOUN
eurjchem-1561	94	17	)	)	PUNCT
eurjchem-1561	94	18	and	and	CCONJ
eurjchem-1561	94	19	131.13	131.13	NUM
eurjchem-1561	94	20	kcal	kcal	NOUN
eurjchem-1561	94	21	/	/	SYM
eurjchem-1561	94	22	mol	mol	NOUN
eurjchem-1561	94	23	for	for	ADP
eurjchem-1561	94	24	the	the	DET
eurjchem-1561	94	25	(	(	PUNCT
eurjchem-1561	94	26	t	t	NOUN
eurjchem-1561	94	27	)	)	PUNCT
eurjchem-1561	94	28	reaction	reaction	NOUN
eurjchem-1561	94	29	energies	energy	NOUN
eurjchem-1561	94	30	.	.	PUNCT
eurjchem-1561	95	1	3.1.8	3.1.8	X
eurjchem-1561	95	2	.	.	PUNCT
eurjchem-1561	95	3	c4a‐c12a	c4a‐c12a	PUNCT
eurjchem-1561	95	4	bond	bond	NOUN
eurjchem-1561	95	5	cleavage	cleavage	NOUN
eurjchem-1561	95	6	a	a	DET
eurjchem-1561	95	7	coplanar	coplanar	NOUN
eurjchem-1561	95	8	(	(	PUNCT
eurjchem-1561	95	9	s	s	NOUN
eurjchem-1561	95	10	)	)	PUNCT
eurjchem-1561	95	11	ts	ts	X
eurjchem-1561	95	12	is	be	AUX
eurjchem-1561	95	13	calculated	calculate	VERB
eurjchem-1561	95	14	for	for	ADP
eurjchem-1561	95	15	this	this	DET
eurjchem-1561	95	16	bond	bond	NOUN
eurjchem-1561	95	17	.	.	PUNCT
eurjchem-1561	96	1	the	the	DET
eurjchem-1561	96	2	progress	progress	NOUN
eurjchem-1561	96	3	of	of	ADP
eurjchem-1561	96	4	the	the	DET
eurjchem-1561	96	5	reaction	reaction	NOUN
eurjchem-1561	96	6	is	be	AUX
eurjchem-1561	96	7	depicted	depict	VERB
eurjchem-1561	96	8	by	by	ADP
eurjchem-1561	96	9	a	a	DET
eurjchem-1561	96	10	disrotatoric	disrotatoric	ADJ
eurjchem-1561	96	11	out	out	ADP
eurjchem-1561	96	12	of	of	ADP
eurjchem-1561	96	13	plane	plane	NOUN
eurjchem-1561	96	14	motion	motion	NOUN
eurjchem-1561	96	15	of	of	ADP
eurjchem-1561	96	16	the	the	DET
eurjchem-1561	96	17	c3a	c3a	PROPN
eurjchem-1561	96	18	and	and	CCONJ
eurjchem-1561	96	19	c12a	c12a	NOUN
eurjchem-1561	96	20	atoms	atom	NOUN
eurjchem-1561	96	21	towards	towards	ADP
eurjchem-1561	96	22	the	the	DET
eurjchem-1561	96	23	final	final	ADJ
eurjchem-1561	96	24	(	(	PUNCT
eurjchem-1561	96	25	s	s	NOUN
eurjchem-1561	96	26	)	)	PUNCT
eurjchem-1561	96	27	reaction	reaction	NOUN
eurjchem-1561	96	28	product	product	NOUN
eurjchem-1561	96	29	.	.	PUNCT
eurjchem-1561	97	1	the	the	DET
eurjchem-1561	97	2	calculated	calculate	VERB
eurjchem-1561	97	3	energy	energy	NOUN
eurjchem-1561	97	4	values	value	NOUN
eurjchem-1561	97	5	are	be	AUX
eurjchem-1561	97	6	136.97	136.97	NUM
eurjchem-1561	97	7	for	for	ADP
eurjchem-1561	97	8	the	the	DET
eurjchem-1561	97	9	activation	activation	NOUN
eurjchem-1561	97	10	energy	energy	NOUN
eurjchem-1561	97	11	and	and	CCONJ
eurjchem-1561	97	12	114.55	114.55	NUM
eurjchem-1561	97	13	as	as	ADV
eurjchem-1561	97	14	well	well	ADV
eurjchem-1561	97	15	as	as	ADP
eurjchem-1561	97	16	138.43	138.43	NUM
eurjchem-1561	97	17	kcal	kcal	NOUN
eurjchem-1561	97	18	/	/	SYM
eurjchem-1561	97	19	mol	mol	NOUN
eurjchem-1561	97	20	for	for	ADP
eurjchem-1561	97	21	the	the	DET
eurjchem-1561	97	22	(	(	PUNCT
eurjchem-1561	97	23	s	s	NOUN
eurjchem-1561	97	24	)	)	PUNCT
eurjchem-1561	97	25	and	and	CCONJ
eurjchem-1561	97	26	(	(	PUNCT
eurjchem-1561	97	27	t	t	NOUN
eurjchem-1561	97	28	)	)	PUNCT
eurjchem-1561	97	29	reaction	reaction	NOUN
eurjchem-1561	97	30	products	product	NOUN
eurjchem-1561	97	31	,	,	PUNCT
eurjchem-1561	97	32	respectively	respectively	ADV
eurjchem-1561	97	33	.	.	PUNCT
eurjchem-1561	98	1	no	no	DET
eurjchem-1561	98	2	h	h	NOUN
eurjchem-1561	98	3	atom	atom	NOUN
eurjchem-1561	98	4	shift	shift	NOUN
eurjchem-1561	98	5	was	be	AUX
eurjchem-1561	98	6	predicted	predict	VERB
eurjchem-1561	98	7	for	for	ADP
eurjchem-1561	98	8	the	the	DET
eurjchem-1561	98	9	reaction	reaction	NOUN
eurjchem-1561	98	10	.	.	PUNCT
eurjchem-1561	99	1	the	the	DET
eurjchem-1561	99	2	calculated	calculated	ADJ
eurjchem-1561	99	3	energy	energy	NOUN
eurjchem-1561	99	4	values	value	NOUN
eurjchem-1561	99	5	indicate	indicate	VERB
eurjchem-1561	99	6	an	an	DET
eurjchem-1561	99	7	essential	essential	ADJ
eurjchem-1561	99	8	double	double	ADJ
eurjchem-1561	99	9	bond	bond	NOUN
eurjchem-1561	99	10	character	character	NOUN
eurjchem-1561	99	11	for	for	ADP
eurjchem-1561	99	12	this	this	DET
eurjchem-1561	99	13	bond	bond	NOUN
eurjchem-1561	99	14	.	.	PUNCT
eurjchem-1561	100	1	3.1.9	3.1.9	NUM
eurjchem-1561	100	2	.	.	PUNCT
eurjchem-1561	100	3	c12‐c12a	c12‐c12a	PROPN
eurjchem-1561	100	4	bond	bond	NOUN
eurjchem-1561	100	5	cleavage	cleavage	NOUN
eurjchem-1561	100	6	the	the	DET
eurjchem-1561	100	7	calculated	calculate	VERB
eurjchem-1561	100	8	structure	structure	NOUN
eurjchem-1561	100	9	of	of	ADP
eurjchem-1561	100	10	the	the	DET
eurjchem-1561	100	11	(	(	PUNCT
eurjchem-1561	100	12	s	s	NOUN
eurjchem-1561	100	13	)	)	PUNCT
eurjchem-1561	100	14	ts	ts	ADP
eurjchem-1561	100	15	of	of	ADP
eurjchem-1561	100	16	this	this	DET
eurjchem-1561	100	17	reaction	reaction	NOUN
eurjchem-1561	100	18	corresponds	correspond	VERB
eurjchem-1561	100	19	to	to	ADP
eurjchem-1561	100	20	the	the	DET
eurjchem-1561	100	21	out	out	ADP
eurjchem-1561	100	22	of	of	ADP
eurjchem-1561	100	23	plane	plane	NOUN
eurjchem-1561	100	24	displacement	displacement	NOUN
eurjchem-1561	100	25	of	of	ADP
eurjchem-1561	100	26	the	the	DET
eurjchem-1561	100	27	terminal	terminal	ADJ
eurjchem-1561	100	28	c12	c12	PROPN
eurjchem-1561	100	29	and	and	CCONJ
eurjchem-1561	100	30	c12a	c12a	NOUN
eurjchem-1561	100	31	atoms	atom	NOUN
eurjchem-1561	100	32	in	in	ADP
eurjchem-1561	100	33	a	a	DET
eurjchem-1561	100	34	disrotatoric	disrotatoric	ADJ
eurjchem-1561	100	35	position	position	NOUN
eurjchem-1561	100	36	,	,	PUNCT
eurjchem-1561	100	37	forming	form	VERB
eurjchem-1561	100	38	a	a	DET
eurjchem-1561	100	39	6‐π	6‐π	NUM
eurjchem-1561	100	40	electron	electron	NOUN
eurjchem-1561	100	41	aromatic	aromatic	ADJ
eurjchem-1561	100	42	ring	ring	NOUN
eurjchem-1561	100	43	.	.	PUNCT
eurjchem-1561	101	1	the	the	DET
eurjchem-1561	101	2	formation	formation	NOUN
eurjchem-1561	101	3	of	of	ADP
eurjchem-1561	101	4	the	the	DET
eurjchem-1561	101	5	ts	ts	NOUN
eurjchem-1561	101	6	is	be	AUX
eurjchem-1561	101	7	followed	follow	VERB
eurjchem-1561	101	8	by	by	ADP
eurjchem-1561	101	9	h11	h11	PROPN
eurjchem-1561	101	10	shift	shift	NOUN
eurjchem-1561	101	11	to	to	ADP
eurjchem-1561	101	12	c12	c12	PROPN
eurjchem-1561	101	13	forming	form	VERB
eurjchem-1561	101	14	a	a	DET
eurjchem-1561	101	15	ch2	ch2	NOUN
eurjchem-1561	101	16	group	group	NOUN
eurjchem-1561	101	17	,	,	PUNCT
eurjchem-1561	101	18	no	no	DET
eurjchem-1561	101	19	such	such	ADJ
eurjchem-1561	101	20	shift	shift	NOUN
eurjchem-1561	101	21	is	be	AUX
eurjchem-1561	101	22	calculated	calculate	VERB
eurjchem-1561	101	23	for	for	ADP
eurjchem-1561	101	24	the	the	DET
eurjchem-1561	101	25	(	(	PUNCT
eurjchem-1561	101	26	t	t	NOUN
eurjchem-1561	101	27	)	)	PUNCT
eurjchem-1561	101	28	rp	rp	NOUN
eurjchem-1561	101	29	.	.	PUNCT
eurjchem-1561	102	1	the	the	DET
eurjchem-1561	102	2	calculated	calculate	VERB
eurjchem-1561	102	3	energy	energy	NOUN
eurjchem-1561	102	4	values	value	NOUN
eurjchem-1561	102	5	are	be	AUX
eurjchem-1561	102	6	165.81	165.81	NUM
eurjchem-1561	102	7	kcal	kcal	NOUN
eurjchem-1561	102	8	/	/	SYM
eurjchem-1561	102	9	mol	mol	NOUN
eurjchem-1561	102	10	for	for	ADP
eurjchem-1561	102	11	the	the	DET
eurjchem-1561	102	12	activation	activation	NOUN
eurjchem-1561	102	13	energy	energy	NOUN
eurjchem-1561	102	14	,	,	PUNCT
eurjchem-1561	102	15	102.75	102.75	NUM
eurjchem-1561	102	16	and	and	CCONJ
eurjchem-1561	102	17	132.59	132.59	NUM
eurjchem-1561	102	18	kcal	kcal	NOUN
eurjchem-1561	102	19	/	/	SYM
eurjchem-1561	102	20	mol	mol	PROPN
eurjchem-1561	102	21	.	.	PROPN
eurjchem-1561	103	1	for	for	ADP
eurjchem-1561	103	2	the	the	DET
eurjchem-1561	103	3	reaction	reaction	NOUN
eurjchem-1561	103	4	energies	energy	NOUN
eurjchem-1561	103	5	of	of	ADP
eurjchem-1561	103	6	the	the	DET
eurjchem-1561	103	7	(	(	PUNCT
eurjchem-1561	103	8	s	s	NOUN
eurjchem-1561	103	9	)	)	PUNCT
eurjchem-1561	103	10	and	and	CCONJ
eurjchem-1561	103	11	(	(	PUNCT
eurjchem-1561	103	12	t	t	NOUN
eurjchem-1561	103	13	)	)	PUNCT
eurjchem-1561	103	14	products	product	NOUN
eurjchem-1561	103	15	,	,	PUNCT
eurjchem-1561	103	16	respectively	respectively	ADV
eurjchem-1561	103	17	.	.	PUNCT
eurjchem-1561	104	1	these	these	DET
eurjchem-1561	104	2	values	value	NOUN
eurjchem-1561	104	3	suggest	suggest	VERB
eurjchem-1561	104	4	that	that	SCONJ
eurjchem-1561	104	5	the	the	DET
eurjchem-1561	104	6	(	(	PUNCT
eurjchem-1561	104	7	s	s	NOUN
eurjchem-1561	104	8	)	)	PUNCT
eurjchem-1561	104	9	reaction	reaction	NOUN
eurjchem-1561	104	10	product	product	NOUN
eurjchem-1561	104	11	is	be	AUX
eurjchem-1561	104	12	preferred	prefer	VERB
eurjchem-1561	104	13	and	and	CCONJ
eurjchem-1561	104	14	that	that	SCONJ
eurjchem-1561	104	15	the	the	DET
eurjchem-1561	104	16	inspected	inspect	VERB
eurjchem-1561	104	17	bond	bond	NOUN
eurjchem-1561	104	18	is	be	AUX
eurjchem-1561	104	19	of	of	ADP
eurjchem-1561	104	20	an	an	DET
eurjchem-1561	104	21	essential	essential	ADJ
eurjchem-1561	104	22	single	single	ADJ
eurjchem-1561	104	23	bond	bond	NOUN
eurjchem-1561	104	24	character	character	NOUN
eurjchem-1561	104	25	.	.	PUNCT
eurjchem-1561	105	1	table	table	NOUN
eurjchem-1561	105	2	1	1	NUM
eurjchem-1561	105	3	shows	show	VERB
eurjchem-1561	105	4	the	the	DET
eurjchem-1561	105	5	calculated	calculated	ADJ
eurjchem-1561	105	6	activation	activation	NOUN
eurjchem-1561	105	7	and	and	CCONJ
eurjchem-1561	105	8	reaction	reaction	NOUN
eurjchem-1561	105	9	energies	energy	NOUN
eurjchem-1561	105	10	as	as	ADV
eurjchem-1561	105	11	well	well	ADV
eurjchem-1561	105	12	as	as	ADP
eurjchem-1561	105	13	the	the	DET
eurjchem-1561	105	14	c	c	NOUN
eurjchem-1561	105	15	…	…	SYM
eurjchem-1561	105	16	c	c	NOUN
eurjchem-1561	105	17	and	and	CCONJ
eurjchem-1561	105	18	c	c	NOUN
eurjchem-1561	105	19	…	…	PUNCT
eurjchem-1561	105	20	h	h	PRON
eurjchem-1561	105	21	bond	bond	NOUN
eurjchem-1561	105	22	distances	distance	NOUN
eurjchem-1561	105	23	at	at	ADP
eurjchem-1561	105	24	the	the	DET
eurjchem-1561	105	25	ts	ts	NOUN
eurjchem-1561	105	26	’s	’s	NOUN
eurjchem-1561	105	27	of	of	ADP
eurjchem-1561	105	28	the	the	DET
eurjchem-1561	105	29	c‐c	c‐c	PROPN
eurjchem-1561	105	30	and	and	CCONJ
eurjchem-1561	105	31	c‐h	c‐h	PROPN
eurjchem-1561	105	32	bond	bond	NOUN
eurjchem-1561	105	33	cleavage	cleavage	NOUN
eurjchem-1561	105	34	reactions	reaction	NOUN
eurjchem-1561	105	35	for	for	ADP
eurjchem-1561	105	36	chrysene	chrysene	ADJ
eurjchem-1561	105	37	molecule	molecule	NOUN
eurjchem-1561	105	38	.	.	PUNCT
eurjchem-1561	106	1	inspection	inspection	NOUN
eurjchem-1561	106	2	of	of	ADP
eurjchem-1561	106	3	the	the	DET
eurjchem-1561	106	4	calculated	calculate	VERB
eurjchem-1561	106	5	energies	energy	NOUN
eurjchem-1561	106	6	suggests	suggest	VERB
eurjchem-1561	106	7	the	the	DET
eurjchem-1561	106	8	classification	classification	NOUN
eurjchem-1561	106	9	of	of	ADP
eurjchem-1561	106	10	the	the	DET
eurjchem-1561	106	11	studied	study	VERB
eurjchem-1561	106	12	bonds	bond	NOUN
eurjchem-1561	106	13	in	in	ADP
eurjchem-1561	106	14	essential	essential	ADJ
eurjchem-1561	106	15	double	double	ADJ
eurjchem-1561	106	16	bonds	bond	NOUN
eurjchem-1561	106	17	,	,	PUNCT
eurjchem-1561	106	18	with	with	ADP
eurjchem-1561	106	19	er	er	INTJ
eurjchem-1561	106	20	>	>	X
eurjchem-1561	106	21	114.0	114.0	NUM
eurjchem-1561	106	22	kcal	kcal	PROPN
eurjchem-1561	106	23	/	/	SYM
eurjchem-1561	106	24	mol	mol	PROPN
eurjchem-1561	106	25	.	.	PROPN
eurjchem-1561	106	26	and	and	CCONJ
eurjchem-1561	106	27	essential	essential	ADJ
eurjchem-1561	106	28	single	single	ADJ
eurjchem-1561	106	29	bonds	bond	NOUN
eurjchem-1561	106	30	with	with	ADP
eurjchem-1561	106	31	er	er	INTJ
eurjchem-1561	106	32	<	<	X
eurjchem-1561	106	33	114.0	114.0	NUM
eurjchem-1561	106	34	kcal	kcal	PROPN
eurjchem-1561	106	35	/	/	SYM
eurjchem-1561	106	36	mol	mol	NOUN
eurjchem-1561	106	37	.	.	PUNCT
eurjchem-1561	106	38	comparing	compare	VERB
eurjchem-1561	106	39	both	both	DET
eurjchem-1561	106	40	classes	class	NOUN
eurjchem-1561	106	41	with	with	ADP
eurjchem-1561	106	42	each	each	DET
eurjchem-1561	106	43	other	other	ADJ
eurjchem-1561	106	44	reflects	reflect	VERB
eurjchem-1561	106	45	the	the	DET
eurjchem-1561	106	46	bond	bond	NOUN
eurjchem-1561	106	47	alternating	alternate	VERB
eurjchem-1561	106	48	nature	nature	NOUN
eurjchem-1561	106	49	of	of	ADP
eurjchem-1561	106	50	the	the	DET
eurjchem-1561	106	51	molecule	molecule	NOUN
eurjchem-1561	106	52	with	with	ADP
eurjchem-1561	106	53	c1‐	c1‐	PROPN
eurjchem-1561	106	54	c2	c2	PROPN
eurjchem-1561	106	55	and	and	CCONJ
eurjchem-1561	106	56	c3‐c4	c3‐c4	NOUN
eurjchem-1561	106	57	as	as	ADP
eurjchem-1561	106	58	essential	essential	ADJ
eurjchem-1561	106	59	double	double	ADJ
eurjchem-1561	106	60	bonds	bond	NOUN
eurjchem-1561	106	61	.	.	PUNCT
eurjchem-1561	107	1	3.2	3.2	NUM
eurjchem-1561	107	2	.	.	PUNCT
eurjchem-1561	107	3	perylene	perylene	ADJ
eurjchem-1561	107	4	due	due	ADP
eurjchem-1561	107	5	to	to	ADP
eurjchem-1561	107	6	the	the	DET
eurjchem-1561	107	7	high	high	ADJ
eurjchem-1561	107	8	symmetry	symmetry	NOUN
eurjchem-1561	107	9	of	of	ADP
eurjchem-1561	107	10	perylene	perylene	ADJ
eurjchem-1561	107	11	molecule	molecule	NOUN
eurjchem-1561	107	12	(	(	PUNCT
eurjchem-1561	107	13	d2h	d2h	PROPN
eurjchem-1561	107	14	)	)	PUNCT
eurjchem-1561	107	15	the	the	DET
eurjchem-1561	107	16	discussion	discussion	NOUN
eurjchem-1561	107	17	of	of	ADP
eurjchem-1561	107	18	the	the	DET
eurjchem-1561	107	19	bond	bond	NOUN
eurjchem-1561	107	20	cleavage	cleavage	NOUN
eurjchem-1561	107	21	reactions	reaction	NOUN
eurjchem-1561	107	22	is	be	AUX
eurjchem-1561	107	23	reduced	reduce	VERB
eurjchem-1561	107	24	to	to	ADP
eurjchem-1561	107	25	one	one	NUM
eurjchem-1561	107	26	bond	bond	NOUN
eurjchem-1561	107	27	among	among	ADP
eurjchem-1561	107	28	the	the	DET
eurjchem-1561	107	29	many	many	ADJ
eurjchem-1561	107	30	that	that	PRON
eurjchem-1561	107	31	might	might	AUX
eurjchem-1561	107	32	be	be	AUX
eurjchem-1561	107	33	generated	generate	VERB
eurjchem-1561	107	34	through	through	ADP
eurjchem-1561	107	35	proper	proper	ADJ
eurjchem-1561	107	36	symmetry	symmetry	NOUN
eurjchem-1561	107	37	operations	operation	NOUN
eurjchem-1561	107	38	.	.	PUNCT
eurjchem-1561	108	1	3.2.1	3.2.1	X
eurjchem-1561	108	2	.	.	PUNCT
eurjchem-1561	108	3	c1‐c2	c1‐c2	PROPN
eurjchem-1561	108	4	bond	bond	NOUN
eurjchem-1561	108	5	cleavage	cleavage	NOUN
eurjchem-1561	108	6	according	accord	VERB
eurjchem-1561	108	7	to	to	ADP
eurjchem-1561	108	8	the	the	DET
eurjchem-1561	108	9	present	present	ADJ
eurjchem-1561	108	10	treatment	treatment	NOUN
eurjchem-1561	108	11	this	this	DET
eurjchem-1561	108	12	reaction	reaction	NOUN
eurjchem-1561	108	13	is	be	AUX
eurjchem-1561	108	14	described	describe	VERB
eurjchem-1561	108	15	as	as	ADP
eurjchem-1561	108	16	a	a	DET
eurjchem-1561	108	17	disrotatoric	disrotatoric	ADJ
eurjchem-1561	108	18	ring	ring	NOUN
eurjchem-1561	108	19	opening	opening	NOUN
eurjchem-1561	108	20	in	in	ADP
eurjchem-1561	108	21	which	which	PRON
eurjchem-1561	108	22	both	both	CCONJ
eurjchem-1561	108	23	c1	c1	PROPN
eurjchem-1561	108	24	and	and	CCONJ
eurjchem-1561	108	25	c2	c2	PROPN
eurjchem-1561	108	26	atoms	atom	NOUN
eurjchem-1561	108	27	move	move	VERB
eurjchem-1561	108	28	to	to	ADP
eurjchem-1561	108	29	the	the	DET
eurjchem-1561	108	30	same	same	ADJ
eurjchem-1561	108	31	side	side	NOUN
eurjchem-1561	108	32	of	of	ADP
eurjchem-1561	108	33	the	the	DET
eurjchem-1561	108	34	molecular	molecular	ADJ
eurjchem-1561	108	35	plane	plane	NOUN
eurjchem-1561	108	36	towards	towards	ADP
eurjchem-1561	108	37	the	the	DET
eurjchem-1561	108	38	aromatic	aromatic	ADJ
eurjchem-1561	108	39	ts	ts	NOUN
eurjchem-1561	108	40	,	,	PUNCT
eurjchem-1561	108	41	(	(	PUNCT
eurjchem-1561	108	42	at	at	ADP
eurjchem-1561	108	43	the	the	DET
eurjchem-1561	108	44	c1	c1	NOUN
eurjchem-1561	108	45	…	…	PUNCT
eurjchem-1561	108	46	c2	c2	PROPN
eurjchem-1561	108	47	distance	distance	NOUN
eurjchem-1561	108	48	3.3	3.3	NUM
eurjchem-1561	108	49	å	å	NOUN
eurjchem-1561	108	50	)	)	PUNCT
eurjchem-1561	108	51	.	.	PUNCT
eurjchem-1561	109	1	shanshal	shanshal	PROPN
eurjchem-1561	109	2	and	and	CCONJ
eurjchem-1561	109	3	yusuf	yusuf	PROPN
eurjchem-1561	109	4	/	/	SYM
eurjchem-1561	109	5	european	european	PROPN
eurjchem-1561	109	6	journal	journal	PROPN
eurjchem-1561	109	7	of	of	ADP
eurjchem-1561	109	8	chemistry	chemistry	NOUN
eurjchem-1561	109	9	8	8	NUM
eurjchem-1561	109	10	(	(	PUNCT
eurjchem-1561	109	11	3	3	NUM
eurjchem-1561	109	12	)	)	PUNCT
eurjchem-1561	109	13	(	(	PUNCT
eurjchem-1561	109	14	2017	2017	NUM
eurjchem-1561	109	15	)	)	PUNCT
eurjchem-1561	109	16	288‐292	288‐292	NUM
eurjchem-1561	109	17	291	291	NUM
eurjchem-1561	109	18	table	table	NOUN
eurjchem-1561	109	19	2	2	NUM
eurjchem-1561	109	20	.	.	PUNCT
eurjchem-1561	109	21	calculated	calculate	VERB
eurjchem-1561	109	22	activation	activation	NOUN
eurjchem-1561	109	23	and	and	CCONJ
eurjchem-1561	109	24	reaction	reaction	NOUN
eurjchem-1561	109	25	energies	energy	NOUN
eurjchem-1561	109	26	*	*	PUNCT
eurjchem-1561	109	27	for	for	ADP
eurjchem-1561	109	28	the	the	DET
eurjchem-1561	109	29	c‐c	c‐c	PROPN
eurjchem-1561	109	30	and	and	CCONJ
eurjchem-1561	109	31	c‐h	c‐h	PROPN
eurjchem-1561	109	32	bond	bond	NOUN
eurjchem-1561	109	33	cleavage	cleavage	NOUN
eurjchem-1561	109	34	of	of	ADP
eurjchem-1561	109	35	perylene	perylene	ADJ
eurjchem-1561	109	36	molecule	molecule	NOUN
eurjchem-1561	109	37	.	.	PUNCT
eurjchem-1561	110	1	bond	bond	NOUN
eurjchem-1561	110	2	types	type	NOUN
eurjchem-1561	110	3	transition	transition	NOUN
eurjchem-1561	110	4	state	state	NOUN
eurjchem-1561	110	5	singlet	singlet	ADJ
eurjchem-1561	110	6	state	state	NOUN
eurjchem-1561	110	7	triplet	triplet	NOUN
eurjchem-1561	110	8	state	state	NOUN
eurjchem-1561	110	9	bond	bond	NOUN
eurjchem-1561	110	10	length	length	NOUN
eurjchem-1561	110	11	(	(	PUNCT
eurjchem-1561	110	12	å	å	NOUN
eurjchem-1561	110	13	)	)	PUNCT
eurjchem-1561	110	14	energy	energy	NOUN
eurjchem-1561	110	15	(	(	PUNCT
eurjchem-1561	110	16	kcal	kcal	NOUN
eurjchem-1561	110	17	/	/	SYM
eurjchem-1561	110	18	mol	mol	NOUN
eurjchem-1561	110	19	)	)	PUNCT
eurjchem-1561	110	20	bond	bond	NOUN
eurjchem-1561	110	21	length	length	NOUN
eurjchem-1561	110	22	(	(	PUNCT
eurjchem-1561	110	23	å	å	NOUN
eurjchem-1561	110	24	)	)	PUNCT
eurjchem-1561	110	25	energy	energy	NOUN
eurjchem-1561	110	26	(	(	PUNCT
eurjchem-1561	110	27	kcal	kcal	NOUN
eurjchem-1561	110	28	/	/	SYM
eurjchem-1561	110	29	mol	mol	NOUN
eurjchem-1561	110	30	)	)	PUNCT
eurjchem-1561	110	31	bond	bond	NOUN
eurjchem-1561	110	32	length	length	NOUN
eurjchem-1561	110	33	(	(	PUNCT
eurjchem-1561	110	34	å	å	NOUN
eurjchem-1561	110	35	)	)	PUNCT
eurjchem-1561	110	36	energy	energy	NOUN
eurjchem-1561	110	37	(	(	PUNCT
eurjchem-1561	110	38	kcal	kcal	NOUN
eurjchem-1561	110	39	/	/	SYM
eurjchem-1561	110	40	mol	mol	PROPN
eurjchem-1561	110	41	)	)	PUNCT
eurjchem-1561	110	42	c1‐c2	c1‐c2	NOUN
eurjchem-1561	110	43	3.3	3.3	NUM
eurjchem-1561	110	44	187.33	187.33	NUM
eurjchem-1561	110	45	3.4	3.4	NUM
eurjchem-1561	110	46	107.70	107.70	NUM
eurjchem-1561	110	47	3.4	3.4	NUM
eurjchem-1561	110	48	158.24	158.24	NUM
eurjchem-1561	110	49	c2‐c3	c2‐c3	VERB
eurjchem-1561	110	50	3.1	3.1	NUM
eurjchem-1561	110	51	164.49	164.49	NUM
eurjchem-1561	110	52	3.2	3.2	NUM
eurjchem-1561	110	53	163.00	163.00	NUM
eurjchem-1561	110	54	3.2	3.2	NUM
eurjchem-1561	110	55	140.37	140.37	NUM
eurjchem-1561	110	56	c3‐c3a	c3‐c3a	NOUN
eurjchem-1561	110	57	3.5	3.5	NUM
eurjchem-1561	110	58	178.30	178.30	NUM
eurjchem-1561	110	59	3.6	3.6	NUM
eurjchem-1561	110	60	113.53	113.53	NUM
eurjchem-1561	110	61	3.6	3.6	NUM
eurjchem-1561	110	62	151.05	151.05	NUM
eurjchem-1561	110	63	c3a‐c3b	c3a‐c3b	NOUN
eurjchem-1561	110	64	4.1	4.1	NUM
eurjchem-1561	110	65	162.25	162.25	NUM
eurjchem-1561	110	66	118.33	118.33	NUM
eurjchem-1561	110	67	4.2	4.2	NUM
eurjchem-1561	110	68	117.97	117.97	NUM
eurjchem-1561	110	69	c12a‐	c12a‐	PROPN
eurjchem-1561	110	70	c12b	c12b	VERB
eurjchem-1561	110	71	3.5	3.5	NUM
eurjchem-1561	110	72	176.57	176.57	NUM
eurjchem-1561	110	73	3.6	3.6	NUM
eurjchem-1561	110	74	168.28	168.28	NUM
eurjchem-1561	110	75	3.6	3.6	NUM
eurjchem-1561	110	76	176.17	176.17	NUM
eurjchem-1561	110	77	c1‐c12a	c1‐c12a	ADP
eurjchem-1561	110	78	3.6	3.6	NUM
eurjchem-1561	110	79	170.48	170.48	NUM
eurjchem-1561	110	80	3.7	3.7	NUM
eurjchem-1561	110	81	98.12	98.12	NUM
eurjchem-1561	110	82	3.7	3.7	NUM
eurjchem-1561	110	83	137.48	137.48	NUM
eurjchem-1561	110	84	c1‐h1	c1‐h1	NOUN
eurjchem-1561	110	85	4.1	4.1	NUM
eurjchem-1561	110	86	156.98	156.98	NUM
eurjchem-1561	110	87	4.2	4.2	NUM
eurjchem-1561	110	88	117.48	117.48	NUM
eurjchem-1561	110	89	4.2	4.2	NUM
eurjchem-1561	110	90	117.72	117.72	NUM
eurjchem-1561	110	91	c2‐h2	c2‐h2	NOUN
eurjchem-1561	110	92	4.6	4.6	NUM
eurjchem-1561	110	93	162.73	162.73	NUM
eurjchem-1561	110	94	‐	‐	NOUN
eurjchem-1561	110	95	‐	‐	ADV
eurjchem-1561	110	96	4.7	4.7	NUM
eurjchem-1561	110	97	117.28	117.28	NUM
eurjchem-1561	110	98	c3‐h3	c3‐h3	NUM
eurjchem-1561	110	99	3.5	3.5	NUM
eurjchem-1561	110	100	148.30	148.30	NUM
eurjchem-1561	110	101	‐	‐	ADV
eurjchem-1561	110	102	‐	‐	ADV
eurjchem-1561	110	103	3.6	3.6	NUM
eurjchem-1561	110	104	116.00	116.00	NUM
eurjchem-1561	110	105	*	*	PUNCT
eurjchem-1561	110	106	energies	energy	NOUN
eurjchem-1561	110	107	calculated	calculate	VERB
eurjchem-1561	110	108	relative	relative	ADJ
eurjchem-1561	110	109	to	to	ADP
eurjchem-1561	110	110	the	the	DET
eurjchem-1561	110	111	energy	energy	NOUN
eurjchem-1561	110	112	of	of	ADP
eurjchem-1561	110	113	the	the	DET
eurjchem-1561	110	114	equilibrium	equilibrium	NOUN
eurjchem-1561	110	115	non‐reacting	non‐reacte	VERB
eurjchem-1561	110	116	state	state	NOUN
eurjchem-1561	110	117	of	of	ADP
eurjchem-1561	110	118	the	the	DET
eurjchem-1561	110	119	molecule	molecule	NOUN
eurjchem-1561	110	120	accepted	accept	VERB
eurjchem-1561	110	121	as	as	ADP
eurjchem-1561	110	122	0.0	0.0	NUM
eurjchem-1561	110	123	kcal	kcal	NOUN
eurjchem-1561	110	124	/	/	SYM
eurjchem-1561	110	125	mol	mol	PROPN
eurjchem-1561	110	126	.	.	PUNCT
eurjchem-1561	111	1	further	further	ADJ
eurjchem-1561	111	2	progress	progress	NOUN
eurjchem-1561	111	3	of	of	ADP
eurjchem-1561	111	4	the	the	DET
eurjchem-1561	111	5	reaction	reaction	NOUN
eurjchem-1561	111	6	leads	lead	VERB
eurjchem-1561	111	7	to	to	ADP
eurjchem-1561	111	8	the	the	DET
eurjchem-1561	111	9	h3	h3	NOUN
eurjchem-1561	111	10	atom	atom	NOUN
eurjchem-1561	111	11	shift	shift	NOUN
eurjchem-1561	111	12	from	from	ADP
eurjchem-1561	111	13	c3	c3	PROPN
eurjchem-1561	111	14	to	to	ADP
eurjchem-1561	111	15	c2	c2	PROPN
eurjchem-1561	111	16	,	,	PUNCT
eurjchem-1561	111	17	building	build	VERB
eurjchem-1561	111	18	a	a	DET
eurjchem-1561	111	19	ch2	ch2	NOUN
eurjchem-1561	111	20	moiety	moiety	NOUN
eurjchem-1561	111	21	within	within	ADP
eurjchem-1561	111	22	the	the	DET
eurjchem-1561	111	23	(	(	PUNCT
eurjchem-1561	111	24	s	s	NOUN
eurjchem-1561	111	25	)	)	PUNCT
eurjchem-1561	111	26	product	product	NOUN
eurjchem-1561	111	27	.	.	PUNCT
eurjchem-1561	112	1	no	no	DET
eurjchem-1561	112	2	such	such	ADJ
eurjchem-1561	112	3	shift	shift	NOUN
eurjchem-1561	112	4	is	be	AUX
eurjchem-1561	112	5	predicted	predict	VERB
eurjchem-1561	112	6	for	for	ADP
eurjchem-1561	112	7	the	the	DET
eurjchem-1561	112	8	(	(	PUNCT
eurjchem-1561	112	9	t	t	NOUN
eurjchem-1561	112	10	)	)	PUNCT
eurjchem-1561	112	11	product	product	NOUN
eurjchem-1561	112	12	.	.	PUNCT
eurjchem-1561	113	1	the	the	DET
eurjchem-1561	113	2	calculated	calculate	VERB
eurjchem-1561	113	3	activation	activation	NOUN
eurjchem-1561	113	4	energy	energy	NOUN
eurjchem-1561	113	5	is	be	AUX
eurjchem-1561	113	6	187.33	187.33	NUM
eurjchem-1561	113	7	kcal	kcal	NOUN
eurjchem-1561	113	8	/	/	SYM
eurjchem-1561	113	9	mol	mol	PROPN
eurjchem-1561	113	10	.	.	PUNCT
eurjchem-1561	114	1	the	the	DET
eurjchem-1561	114	2	calculated	calculated	ADJ
eurjchem-1561	114	3	reaction	reaction	NOUN
eurjchem-1561	114	4	energies	energy	NOUN
eurjchem-1561	114	5	are	be	AUX
eurjchem-1561	114	6	107.70	107.70	NUM
eurjchem-1561	114	7	kcal	kcal	NOUN
eurjchem-1561	114	8	/	/	SYM
eurjchem-1561	114	9	mol	mol	NOUN
eurjchem-1561	114	10	for	for	ADP
eurjchem-1561	114	11	the	the	DET
eurjchem-1561	114	12	(	(	PUNCT
eurjchem-1561	114	13	s	s	NOUN
eurjchem-1561	114	14	)	)	PUNCT
eurjchem-1561	114	15	reaction	reaction	NOUN
eurjchem-1561	114	16	product	product	NOUN
eurjchem-1561	114	17	and	and	CCONJ
eurjchem-1561	114	18	158.24	158.24	NUM
eurjchem-1561	114	19	kcal	kcal	NOUN
eurjchem-1561	114	20	/	/	SYM
eurjchem-1561	114	21	mol	mol	NOUN
eurjchem-1561	114	22	for	for	ADP
eurjchem-1561	114	23	the	the	DET
eurjchem-1561	114	24	triplet	triplet	NOUN
eurjchem-1561	114	25	product	product	NOUN
eurjchem-1561	114	26	.	.	PUNCT
eurjchem-1561	115	1	the	the	DET
eurjchem-1561	115	2	energy	energy	NOUN
eurjchem-1561	115	3	values	value	NOUN
eurjchem-1561	115	4	suggest	suggest	VERB
eurjchem-1561	115	5	an	an	DET
eurjchem-1561	115	6	s	s	NOUN
eurjchem-1561	115	7	final	final	ADJ
eurjchem-1561	115	8	product	product	NOUN
eurjchem-1561	115	9	for	for	ADP
eurjchem-1561	115	10	the	the	DET
eurjchem-1561	115	11	reaction	reaction	NOUN
eurjchem-1561	115	12	.	.	PUNCT
eurjchem-1561	116	1	3.2.2	3.2.2	X
eurjchem-1561	116	2	.	.	PUNCT
eurjchem-1561	116	3	c2‐c3	c2‐c3	VERB
eurjchem-1561	116	4	bond	bond	NOUN
eurjchem-1561	116	5	cleavage	cleavage	NOUN
eurjchem-1561	116	6	this	this	DET
eurjchem-1561	116	7	reaction	reaction	NOUN
eurjchem-1561	116	8	starts	start	VERB
eurjchem-1561	116	9	with	with	ADP
eurjchem-1561	116	10	a	a	DET
eurjchem-1561	116	11	ring	ring	NOUN
eurjchem-1561	116	12	opening	opening	NOUN
eurjchem-1561	116	13	in	in	ADP
eurjchem-1561	116	14	which	which	PRON
eurjchem-1561	116	15	both	both	DET
eurjchem-1561	116	16	ch	ch	NOUN
eurjchem-1561	116	17	groups	group	NOUN
eurjchem-1561	116	18	move	move	VERB
eurjchem-1561	116	19	in	in	ADP
eurjchem-1561	116	20	the	the	DET
eurjchem-1561	116	21	molecular	molecular	ADJ
eurjchem-1561	116	22	plane	plane	NOUN
eurjchem-1561	116	23	reaching	reach	VERB
eurjchem-1561	116	24	an	an	DET
eurjchem-1561	116	25	aromatic	aromatic	NOUN
eurjchem-1561	116	26	ts	ts	NOUN
eurjchem-1561	116	27	at	at	ADP
eurjchem-1561	116	28	the	the	DET
eurjchem-1561	116	29	c2	c2	PROPN
eurjchem-1561	116	30	…	…	SYM
eurjchem-1561	116	31	c3	c3	PROPN
eurjchem-1561	116	32	distance	distance	NOUN
eurjchem-1561	116	33	3.1	3.1	NUM
eurjchem-1561	116	34	å	å	NOUN
eurjchem-1561	116	35	.	.	PUNCT
eurjchem-1561	117	1	further	further	ADJ
eurjchem-1561	117	2	progress	progress	NOUN
eurjchem-1561	117	3	of	of	ADP
eurjchem-1561	117	4	the	the	DET
eurjchem-1561	117	5	reaction	reaction	NOUN
eurjchem-1561	117	6	includes	include	VERB
eurjchem-1561	117	7	a	a	DET
eurjchem-1561	117	8	disrotatoric	disrotatoric	ADJ
eurjchem-1561	117	9	motion	motion	NOUN
eurjchem-1561	117	10	of	of	ADP
eurjchem-1561	117	11	the	the	DET
eurjchem-1561	117	12	two	two	NUM
eurjchem-1561	117	13	ch	ch	NOUN
eurjchem-1561	117	14	groups	group	NOUN
eurjchem-1561	117	15	at	at	ADP
eurjchem-1561	117	16	the	the	DET
eurjchem-1561	117	17	same	same	ADJ
eurjchem-1561	117	18	side	side	NOUN
eurjchem-1561	117	19	of	of	ADP
eurjchem-1561	117	20	the	the	DET
eurjchem-1561	117	21	molecular	molecular	ADJ
eurjchem-1561	117	22	plane	plane	NOUN
eurjchem-1561	117	23	.	.	PUNCT
eurjchem-1561	118	1	no	no	DET
eurjchem-1561	118	2	h	h	NOUN
eurjchem-1561	118	3	shift	shift	NOUN
eurjchem-1561	118	4	is	be	AUX
eurjchem-1561	118	5	predicted	predict	VERB
eurjchem-1561	118	6	for	for	ADP
eurjchem-1561	118	7	the	the	DET
eurjchem-1561	118	8	reaction	reaction	NOUN
eurjchem-1561	118	9	.	.	PUNCT
eurjchem-1561	119	1	the	the	DET
eurjchem-1561	119	2	calculated	calculate	VERB
eurjchem-1561	119	3	activation	activation	NOUN
eurjchem-1561	119	4	energy	energy	NOUN
eurjchem-1561	119	5	of	of	ADP
eurjchem-1561	119	6	the	the	DET
eurjchem-1561	119	7	reaction	reaction	NOUN
eurjchem-1561	119	8	is	be	AUX
eurjchem-1561	119	9	164.49	164.49	NUM
eurjchem-1561	119	10	kcal	kcal	NOUN
eurjchem-1561	119	11	/	/	SYM
eurjchem-1561	119	12	mol	mol	ADP
eurjchem-1561	119	13	the	the	DET
eurjchem-1561	119	14	calculated	calculate	VERB
eurjchem-1561	119	15	reaction	reaction	NOUN
eurjchem-1561	119	16	energies	energy	NOUN
eurjchem-1561	119	17	are	be	AUX
eurjchem-1561	119	18	163.0	163.0	NUM
eurjchem-1561	119	19	and	and	CCONJ
eurjchem-1561	119	20	140.37	140.37	NUM
eurjchem-1561	119	21	kcal	kcal	NOUN
eurjchem-1561	119	22	/	/	SYM
eurjchem-1561	119	23	mol	mol	NOUN
eurjchem-1561	119	24	for	for	ADP
eurjchem-1561	119	25	the	the	DET
eurjchem-1561	119	26	(	(	PUNCT
eurjchem-1561	119	27	s	s	NOUN
eurjchem-1561	119	28	)	)	PUNCT
eurjchem-1561	119	29	and	and	CCONJ
eurjchem-1561	119	30	(	(	PUNCT
eurjchem-1561	119	31	t	t	NOUN
eurjchem-1561	119	32	)	)	PUNCT
eurjchem-1561	119	33	products	product	NOUN
eurjchem-1561	119	34	,	,	PUNCT
eurjchem-1561	119	35	respectively	respectively	ADV
eurjchem-1561	119	36	.	.	PUNCT
eurjchem-1561	120	1	the	the	DET
eurjchem-1561	120	2	calculated	calculate	VERB
eurjchem-1561	120	3	energy	energy	NOUN
eurjchem-1561	120	4	values	value	NOUN
eurjchem-1561	120	5	predict	predict	VERB
eurjchem-1561	120	6	a	a	DET
eurjchem-1561	120	7	(	(	PUNCT
eurjchem-1561	120	8	t	t	NOUN
eurjchem-1561	120	9	)	)	PUNCT
eurjchem-1561	120	10	final	final	ADJ
eurjchem-1561	120	11	product	product	NOUN
eurjchem-1561	120	12	for	for	ADP
eurjchem-1561	120	13	the	the	DET
eurjchem-1561	120	14	reaction	reaction	NOUN
eurjchem-1561	120	15	.	.	PUNCT
eurjchem-1561	121	1	3.2.3	3.2.3	X
eurjchem-1561	121	2	.	.	X
eurjchem-1561	121	3	c3‐c3a	c3‐c3a	PROPN
eurjchem-1561	121	4	bond	bond	NOUN
eurjchem-1561	121	5	cleavage	cleavage	NOUN
eurjchem-1561	121	6	a	a	DET
eurjchem-1561	121	7	coplanar	coplanar	NOUN
eurjchem-1561	121	8	ts	ts	NOUN
eurjchem-1561	121	9	,	,	PUNCT
eurjchem-1561	121	10	at	at	ADP
eurjchem-1561	121	11	the	the	DET
eurjchem-1561	121	12	c3	c3	PROPN
eurjchem-1561	121	13	…	…	SYM
eurjchem-1561	121	14	c3a	c3a	PROPN
eurjchem-1561	121	15	distance	distance	NOUN
eurjchem-1561	121	16	3.5	3.5	NUM
eurjchem-1561	121	17	å	å	NOUN
eurjchem-1561	121	18	is	be	AUX
eurjchem-1561	121	19	calculated	calculate	VERB
eurjchem-1561	121	20	for	for	ADP
eurjchem-1561	121	21	the	the	DET
eurjchem-1561	121	22	cleavage	cleavage	NOUN
eurjchem-1561	121	23	reaction	reaction	NOUN
eurjchem-1561	121	24	of	of	ADP
eurjchem-1561	121	25	this	this	DET
eurjchem-1561	121	26	bond	bond	NOUN
eurjchem-1561	121	27	.	.	PUNCT
eurjchem-1561	122	1	h2	h2	NOUN
eurjchem-1561	122	2	atom	atom	NOUN
eurjchem-1561	122	3	shift	shift	NOUN
eurjchem-1561	122	4	to	to	ADP
eurjchem-1561	122	5	c3	c3	PROPN
eurjchem-1561	122	6	follows	follow	VERB
eurjchem-1561	122	7	the	the	DET
eurjchem-1561	122	8	initial	initial	ADJ
eurjchem-1561	122	9	step	step	NOUN
eurjchem-1561	122	10	and	and	CCONJ
eurjchem-1561	122	11	causes	cause	VERB
eurjchem-1561	122	12	the	the	DET
eurjchem-1561	122	13	formation	formation	NOUN
eurjchem-1561	122	14	of	of	ADP
eurjchem-1561	122	15	a	a	DET
eurjchem-1561	122	16	ch2	ch2	NOUN
eurjchem-1561	122	17	group	group	NOUN
eurjchem-1561	122	18	and	and	CCONJ
eurjchem-1561	122	19	a	a	DET
eurjchem-1561	122	20	c1c2c3	c1c2c3	ADJ
eurjchem-1561	122	21	allenyl	allenyl	ADJ
eurjchem-1561	122	22	rest	rest	NOUN
eurjchem-1561	122	23	.	.	PUNCT
eurjchem-1561	123	1	the	the	DET
eurjchem-1561	123	2	non‐coplanar	non‐coplanar	NOUN
eurjchem-1561	123	3	s	s	PART
eurjchem-1561	123	4	reaction	reaction	NOUN
eurjchem-1561	123	5	product	product	NOUN
eurjchem-1561	123	6	is	be	AUX
eurjchem-1561	123	7	preferred	prefer	VERB
eurjchem-1561	123	8	with	with	ADP
eurjchem-1561	123	9	a	a	DET
eurjchem-1561	123	10	reaction	reaction	NOUN
eurjchem-1561	123	11	energy	energy	NOUN
eurjchem-1561	123	12	of	of	ADP
eurjchem-1561	123	13	113.53	113.53	NUM
eurjchem-1561	123	14	kcal	kcal	NOUN
eurjchem-1561	123	15	/	/	SYM
eurjchem-1561	123	16	mol	mol	PROPN
eurjchem-1561	123	17	.	.	PUNCT
eurjchem-1561	124	1	the	the	DET
eurjchem-1561	124	2	less	less	ADV
eurjchem-1561	124	3	stable	stable	ADJ
eurjchem-1561	124	4	t	t	NOUN
eurjchem-1561	124	5	product	product	NOUN
eurjchem-1561	124	6	possess	possess	VERB
eurjchem-1561	124	7	a	a	DET
eurjchem-1561	124	8	reaction	reaction	NOUN
eurjchem-1561	124	9	energy	energy	NOUN
eurjchem-1561	124	10	of	of	ADP
eurjchem-1561	124	11	151.05	151.05	NUM
eurjchem-1561	124	12	kcal	kcal	PROPN
eurjchem-1561	124	13	/	/	SYM
eurjchem-1561	124	14	mol	mol	NOUN
eurjchem-1561	124	15	.	.	PROPN
eurjchem-1561	124	16	3.2.4	3.2.4	NUM
eurjchem-1561	124	17	.	.	PUNCT
eurjchem-1561	125	1	c3a‐c3b	c3a‐c3b	NOUN
eurjchem-1561	125	2	bond	bond	NOUN
eurjchem-1561	125	3	cleavage	cleavage	NOUN
eurjchem-1561	125	4	the	the	DET
eurjchem-1561	125	5	ab‐initio	ab‐initio	NOUN
eurjchem-1561	125	6	dft	dft	NOUN
eurjchem-1561	125	7	treatment	treatment	NOUN
eurjchem-1561	125	8	for	for	ADP
eurjchem-1561	125	9	this	this	DET
eurjchem-1561	125	10	reaction	reaction	NOUN
eurjchem-1561	125	11	results	result	NOUN
eurjchem-1561	125	12	in	in	ADP
eurjchem-1561	125	13	a	a	DET
eurjchem-1561	125	14	similar	similar	ADJ
eurjchem-1561	125	15	conformation	conformation	NOUN
eurjchem-1561	125	16	for	for	ADP
eurjchem-1561	125	17	the	the	DET
eurjchem-1561	125	18	ts	t	NOUN
eurjchem-1561	125	19	as	as	ADV
eurjchem-1561	125	20	well	well	ADV
eurjchem-1561	125	21	as	as	ADP
eurjchem-1561	125	22	the	the	DET
eurjchem-1561	125	23	s	s	NOUN
eurjchem-1561	125	24	and	and	CCONJ
eurjchem-1561	125	25	t	t	NOUN
eurjchem-1561	125	26	reaction	reaction	NOUN
eurjchem-1561	125	27	products	product	NOUN
eurjchem-1561	125	28	,	,	PUNCT
eurjchem-1561	125	29	signified	signify	VERB
eurjchem-1561	125	30	by	by	ADP
eurjchem-1561	125	31	the	the	DET
eurjchem-1561	125	32	rotation	rotation	NOUN
eurjchem-1561	125	33	of	of	ADP
eurjchem-1561	125	34	the	the	DET
eurjchem-1561	125	35	two	two	NUM
eurjchem-1561	125	36	formed	form	VERB
eurjchem-1561	125	37	naphthyl	naphthyl	PROPN
eurjchem-1561	125	38	rings	ring	NOUN
eurjchem-1561	125	39	,	,	PUNCT
eurjchem-1561	125	40	around	around	ADP
eurjchem-1561	125	41	the	the	DET
eurjchem-1561	125	42	c9a‐c9b	c9a‐c9b	VERB
eurjchem-1561	125	43	single	single	ADJ
eurjchem-1561	125	44	bond	bond	NOUN
eurjchem-1561	125	45	,	,	PUNCT
eurjchem-1561	125	46	relative	relative	ADJ
eurjchem-1561	125	47	to	to	ADP
eurjchem-1561	125	48	each	each	DET
eurjchem-1561	125	49	other	other	ADJ
eurjchem-1561	125	50	.	.	PUNCT
eurjchem-1561	126	1	the	the	DET
eurjchem-1561	126	2	calculated	calculate	VERB
eurjchem-1561	126	3	activation	activation	NOUN
eurjchem-1561	126	4	energy	energy	NOUN
eurjchem-1561	126	5	for	for	ADP
eurjchem-1561	126	6	the	the	DET
eurjchem-1561	126	7	reaction	reaction	NOUN
eurjchem-1561	126	8	is	be	AUX
eurjchem-1561	126	9	162.25	162.25	NUM
eurjchem-1561	126	10	kcal	kcal	NOUN
eurjchem-1561	126	11	/	/	SYM
eurjchem-1561	126	12	mol	mol	PROPN
eurjchem-1561	126	13	.	.	PUNCT
eurjchem-1561	127	1	the	the	DET
eurjchem-1561	127	2	calculated	calculate	VERB
eurjchem-1561	127	3	reaction	reaction	NOUN
eurjchem-1561	127	4	energies	energy	NOUN
eurjchem-1561	127	5	for	for	ADP
eurjchem-1561	127	6	both	both	PRON
eurjchem-1561	127	7	s	s	PROPN
eurjchem-1561	127	8	and	and	CCONJ
eurjchem-1561	127	9	t	t	PROPN
eurjchem-1561	127	10	reaction	reaction	NOUN
eurjchem-1561	127	11	products	product	NOUN
eurjchem-1561	127	12	are	be	AUX
eurjchem-1561	127	13	almost	almost	ADV
eurjchem-1561	127	14	equal	equal	ADJ
eurjchem-1561	127	15	,	,	PUNCT
eurjchem-1561	127	16	118.33	118.33	NUM
eurjchem-1561	127	17	kcal	kcal	NOUN
eurjchem-1561	127	18	/	/	SYM
eurjchem-1561	127	19	mol	mol	NOUN
eurjchem-1561	127	20	for	for	ADP
eurjchem-1561	127	21	the	the	DET
eurjchem-1561	127	22	s	s	NOUN
eurjchem-1561	127	23	and	and	CCONJ
eurjchem-1561	127	24	117.97	117.97	NUM
eurjchem-1561	127	25	kcal	kcal	NOUN
eurjchem-1561	127	26	/	/	SYM
eurjchem-1561	127	27	mol	mol	NOUN
eurjchem-1561	127	28	for	for	ADP
eurjchem-1561	127	29	the	the	DET
eurjchem-1561	127	30	t	t	NOUN
eurjchem-1561	127	31	product	product	NOUN
eurjchem-1561	127	32	.	.	PUNCT
eurjchem-1561	128	1	accordingly	accordingly	ADV
eurjchem-1561	128	2	the	the	DET
eurjchem-1561	128	3	reaction	reaction	NOUN
eurjchem-1561	128	4	may	may	AUX
eurjchem-1561	128	5	lead	lead	VERB
eurjchem-1561	128	6	to	to	ADP
eurjchem-1561	128	7	each	each	PRON
eurjchem-1561	128	8	of	of	ADP
eurjchem-1561	128	9	the	the	DET
eurjchem-1561	128	10	two	two	NUM
eurjchem-1561	128	11	reaction	reaction	NOUN
eurjchem-1561	128	12	products	product	NOUN
eurjchem-1561	128	13	.	.	PUNCT
eurjchem-1561	129	1	3.2.5	3.2.5	X
eurjchem-1561	129	2	.	.	X
eurjchem-1561	129	3	c12a	c12a	NOUN
eurjchem-1561	129	4	‐c12b	‐c12b	NUM
eurjchem-1561	129	5	bond	bond	NOUN
eurjchem-1561	129	6	cleavage	cleavage	NOUN
eurjchem-1561	129	7	a	a	PRON
eurjchem-1561	129	8	non‐planar	non‐planar	ADV
eurjchem-1561	129	9	aromatic	aromatic	NOUN
eurjchem-1561	129	10	ts	ts	X
eurjchem-1561	129	11	(	(	PUNCT
eurjchem-1561	129	12	10	10	NUM
eurjchem-1561	129	13	π‐electrons	π‐electron	NOUN
eurjchem-1561	129	14	)	)	PUNCT
eurjchem-1561	129	15	is	be	AUX
eurjchem-1561	129	16	calculated	calculate	VERB
eurjchem-1561	129	17	for	for	ADP
eurjchem-1561	129	18	this	this	DET
eurjchem-1561	129	19	reaction	reaction	NOUN
eurjchem-1561	129	20	in	in	ADP
eurjchem-1561	129	21	which	which	PRON
eurjchem-1561	129	22	both	both	PRON
eurjchem-1561	129	23	c12a	c12a	NUM
eurjchem-1561	129	24	and	and	CCONJ
eurjchem-1561	129	25	c12b	c12b	NOUN
eurjchem-1561	129	26	atoms	atom	NOUN
eurjchem-1561	129	27	move	move	VERB
eurjchem-1561	129	28	to	to	ADP
eurjchem-1561	129	29	the	the	DET
eurjchem-1561	129	30	same	same	ADJ
eurjchem-1561	129	31	side	side	NOUN
eurjchem-1561	129	32	of	of	ADP
eurjchem-1561	129	33	the	the	DET
eurjchem-1561	129	34	molecular	molecular	ADJ
eurjchem-1561	129	35	plane	plane	NOUN
eurjchem-1561	129	36	.	.	PUNCT
eurjchem-1561	130	1	the	the	DET
eurjchem-1561	130	2	distance	distance	NOUN
eurjchem-1561	130	3	between	between	ADP
eurjchem-1561	130	4	the	the	DET
eurjchem-1561	130	5	2	2	NUM
eurjchem-1561	130	6	atoms	atom	NOUN
eurjchem-1561	130	7	at	at	ADP
eurjchem-1561	130	8	the	the	DET
eurjchem-1561	130	9	ts	ts	NOUN
eurjchem-1561	130	10	is	be	AUX
eurjchem-1561	130	11	3.5	3.5	NUM
eurjchem-1561	130	12	å	å	NOUN
eurjchem-1561	130	13	.	.	PUNCT
eurjchem-1561	131	1	the	the	DET
eurjchem-1561	131	2	calculated	calculate	VERB
eurjchem-1561	131	3	activation	activation	NOUN
eurjchem-1561	131	4	energy	energy	NOUN
eurjchem-1561	131	5	for	for	ADP
eurjchem-1561	131	6	the	the	DET
eurjchem-1561	131	7	reaction	reaction	NOUN
eurjchem-1561	131	8	is	be	AUX
eurjchem-1561	131	9	176.57	176.57	NUM
eurjchem-1561	131	10	kcal	kcal	NOUN
eurjchem-1561	131	11	/	/	SYM
eurjchem-1561	131	12	mol	mol	PROPN
eurjchem-1561	131	13	,	,	PUNCT
eurjchem-1561	131	14	the	the	DET
eurjchem-1561	131	15	calculated	calculated	ADJ
eurjchem-1561	131	16	reaction	reaction	NOUN
eurjchem-1561	131	17	energy	energy	NOUN
eurjchem-1561	131	18	is	be	AUX
eurjchem-1561	131	19	168.28	168.28	NUM
eurjchem-1561	131	20	kcal	kcal	NOUN
eurjchem-1561	131	21	/	/	SYM
eurjchem-1561	131	22	mol	mol	NOUN
eurjchem-1561	131	23	for	for	ADP
eurjchem-1561	131	24	the	the	DET
eurjchem-1561	131	25	s	s	NOUN
eurjchem-1561	131	26	and	and	CCONJ
eurjchem-1561	131	27	176.17	176.17	NUM
eurjchem-1561	131	28	kcal	kcal	NOUN
eurjchem-1561	131	29	/	/	SYM
eurjchem-1561	131	30	mol	mol	NOUN
eurjchem-1561	131	31	for	for	ADP
eurjchem-1561	131	32	the	the	DET
eurjchem-1561	131	33	triplet	triplet	NOUN
eurjchem-1561	131	34	state	state	NOUN
eurjchem-1561	131	35	.	.	PUNCT
eurjchem-1561	132	1	the	the	DET
eurjchem-1561	132	2	reaction	reaction	NOUN
eurjchem-1561	132	3	should	should	AUX
eurjchem-1561	132	4	yield	yield	VERB
eurjchem-1561	132	5	an	an	DET
eurjchem-1561	132	6	s	s	NOUN
eurjchem-1561	132	7	configured	configure	VERB
eurjchem-1561	132	8	final	final	ADJ
eurjchem-1561	132	9	product	product	NOUN
eurjchem-1561	132	10	.	.	PUNCT
eurjchem-1561	133	1	3.2.6	3.2.6	X
eurjchem-1561	133	2	.	.	PUNCT
eurjchem-1561	134	1	c1‐c12a	c1‐c12a	NOUN
eurjchem-1561	134	2	bond	bond	NOUN
eurjchem-1561	134	3	cleavage	cleavage	NOUN
eurjchem-1561	134	4	a	a	DET
eurjchem-1561	134	5	disrotatoric	disrotatoric	ADJ
eurjchem-1561	134	6	ring	ring	NOUN
eurjchem-1561	134	7	opening	opening	NOUN
eurjchem-1561	134	8	is	be	AUX
eurjchem-1561	134	9	calculated	calculate	VERB
eurjchem-1561	134	10	for	for	ADP
eurjchem-1561	134	11	this	this	DET
eurjchem-1561	134	12	reaction	reaction	NOUN
eurjchem-1561	134	13	.	.	PUNCT
eurjchem-1561	135	1	it	it	PRON
eurjchem-1561	135	2	leads	lead	VERB
eurjchem-1561	135	3	to	to	ADP
eurjchem-1561	135	4	an	an	DET
eurjchem-1561	135	5	aromatic	aromatic	ADJ
eurjchem-1561	135	6	(	(	PUNCT
eurjchem-1561	135	7	10	10	NUM
eurjchem-1561	135	8	π‐electrons	π‐electron	NOUN
eurjchem-1561	135	9	)	)	PUNCT
eurjchem-1561	135	10	ts	ts	ADP
eurjchem-1561	135	11	state	state	NOUN
eurjchem-1561	135	12	in	in	ADP
eurjchem-1561	135	13	which	which	PRON
eurjchem-1561	135	14	the	the	DET
eurjchem-1561	135	15	c1c2c3	c1c2c3	ADJ
eurjchem-1561	135	16	group	group	NOUN
eurjchem-1561	135	17	is	be	AUX
eurjchem-1561	135	18	bent	bent	ADJ
eurjchem-1561	135	19	out	out	ADP
eurjchem-1561	135	20	of	of	ADP
eurjchem-1561	135	21	the	the	DET
eurjchem-1561	135	22	molecular	molecular	ADJ
eurjchem-1561	135	23	plane	plane	NOUN
eurjchem-1561	135	24	and	and	CCONJ
eurjchem-1561	135	25	the	the	DET
eurjchem-1561	135	26	c1	c1	NOUN
eurjchem-1561	135	27	…	…	PUNCT
eurjchem-1561	135	28	c12a	c12a	NUM
eurjchem-1561	135	29	distance	distance	NOUN
eurjchem-1561	135	30	is	be	AUX
eurjchem-1561	135	31	3.5	3.5	NUM
eurjchem-1561	135	32	å	å	NOUN
eurjchem-1561	135	33	.	.	PUNCT
eurjchem-1561	136	1	h2	h2	NOUN
eurjchem-1561	136	2	atom	atom	NOUN
eurjchem-1561	136	3	shift	shift	NOUN
eurjchem-1561	136	4	to	to	ADP
eurjchem-1561	136	5	c1	c1	PROPN
eurjchem-1561	136	6	follows	follow	VERB
eurjchem-1561	136	7	the	the	DET
eurjchem-1561	136	8	ts	ts	ADP
eurjchem-1561	136	9	forming	form	VERB
eurjchem-1561	136	10	a	a	DET
eurjchem-1561	136	11	ch2	ch2	NOUN
eurjchem-1561	136	12	group	group	NOUN
eurjchem-1561	136	13	and	and	CCONJ
eurjchem-1561	136	14	a	a	DET
eurjchem-1561	136	15	c1c2c3c3a	c1c2c3c3a	PROPN
eurjchem-1561	136	16	butadienyl	butadienyl	NOUN
eurjchem-1561	136	17	moiety	moiety	NOUN
eurjchem-1561	136	18	.	.	PUNCT
eurjchem-1561	137	1	whereas	whereas	SCONJ
eurjchem-1561	137	2	the	the	DET
eurjchem-1561	137	3	ts	ts	NOUN
eurjchem-1561	137	4	shows	show	VERB
eurjchem-1561	137	5	a	a	DET
eurjchem-1561	137	6	significant	significant	ADJ
eurjchem-1561	137	7	non‐planarity	non‐planarity	NOUN
eurjchem-1561	137	8	,	,	PUNCT
eurjchem-1561	137	9	the	the	DET
eurjchem-1561	137	10	more	more	ADV
eurjchem-1561	137	11	stable	stable	ADJ
eurjchem-1561	137	12	s	s	NOUN
eurjchem-1561	137	13	reaction	reaction	NOUN
eurjchem-1561	137	14	product	product	NOUN
eurjchem-1561	137	15	is	be	AUX
eurjchem-1561	137	16	completely	completely	ADV
eurjchem-1561	137	17	planar	planar	ADJ
eurjchem-1561	137	18	.	.	PUNCT
eurjchem-1561	138	1	the	the	DET
eurjchem-1561	138	2	calculated	calculate	VERB
eurjchem-1561	138	3	activation	activation	NOUN
eurjchem-1561	138	4	energy	energy	NOUN
eurjchem-1561	138	5	is	be	AUX
eurjchem-1561	138	6	170.48	170.48	NUM
eurjchem-1561	138	7	kcal	kcal	NOUN
eurjchem-1561	138	8	/	/	SYM
eurjchem-1561	138	9	mol	mol	PROPN
eurjchem-1561	138	10	and	and	CCONJ
eurjchem-1561	138	11	the	the	DET
eurjchem-1561	138	12	reaction	reaction	NOUN
eurjchem-1561	138	13	energy	energy	NOUN
eurjchem-1561	138	14	for	for	ADP
eurjchem-1561	138	15	the	the	DET
eurjchem-1561	138	16	s	s	NOUN
eurjchem-1561	138	17	product	product	NOUN
eurjchem-1561	138	18	is	be	AUX
eurjchem-1561	138	19	98.12	98.12	NUM
eurjchem-1561	138	20	kcal	kcal	NOUN
eurjchem-1561	138	21	/	/	SYM
eurjchem-1561	138	22	mol	mol	PROPN
eurjchem-1561	138	23	and	and	CCONJ
eurjchem-1561	138	24	for	for	ADP
eurjchem-1561	138	25	the	the	DET
eurjchem-1561	138	26	t	t	NOUN
eurjchem-1561	138	27	product	product	NOUN
eurjchem-1561	138	28	is	be	AUX
eurjchem-1561	138	29	137.45	137.45	NUM
eurjchem-1561	138	30	kcal	kcal	NOUN
eurjchem-1561	138	31	/	/	SYM
eurjchem-1561	138	32	mol	mol	PROPN
eurjchem-1561	138	33	.	.	PROPN
eurjchem-1561	139	1	based	base	VERB
eurjchem-1561	139	2	on	on	ADP
eurjchem-1561	139	3	the	the	DET
eurjchem-1561	139	4	calculated	calculate	VERB
eurjchem-1561	139	5	reaction	reaction	NOUN
eurjchem-1561	139	6	energies	energy	NOUN
eurjchem-1561	139	7	the	the	DET
eurjchem-1561	139	8	s	s	NOUN
eurjchem-1561	139	9	product	product	NOUN
eurjchem-1561	139	10	is	be	AUX
eurjchem-1561	139	11	the	the	DET
eurjchem-1561	139	12	more	more	ADV
eurjchem-1561	139	13	stable	stable	ADJ
eurjchem-1561	139	14	among	among	ADP
eurjchem-1561	139	15	the	the	DET
eurjchem-1561	139	16	two	two	NUM
eurjchem-1561	139	17	.	.	PUNCT
eurjchem-1561	140	1	table	table	NOUN
eurjchem-1561	140	2	2	2	NUM
eurjchem-1561	140	3	shows	show	VERB
eurjchem-1561	140	4	the	the	DET
eurjchem-1561	140	5	calculated	calculated	ADJ
eurjchem-1561	140	6	energies	energy	NOUN
eurjchem-1561	140	7	and	and	CCONJ
eurjchem-1561	140	8	c	c	NOUN
eurjchem-1561	140	9	…	…	SYM
eurjchem-1561	140	10	c	c	NOUN
eurjchem-1561	140	11	bond	bond	NOUN
eurjchem-1561	140	12	distances	distance	NOUN
eurjchem-1561	140	13	of	of	ADP
eurjchem-1561	140	14	the	the	DET
eurjchem-1561	140	15	c‐c	c‐c	PROPN
eurjchem-1561	140	16	and	and	CCONJ
eurjchem-1561	140	17	c‐h	c‐h	PROPN
eurjchem-1561	140	18	bond	bond	NOUN
eurjchem-1561	140	19	cleavage	cleavage	NOUN
eurjchem-1561	140	20	reactions	reaction	NOUN
eurjchem-1561	140	21	for	for	ADP
eurjchem-1561	140	22	perylene	perylene	ADJ
eurjchem-1561	140	23	molecule	molecule	NOUN
eurjchem-1561	140	24	.	.	PUNCT
eurjchem-1561	141	1	the	the	DET
eurjchem-1561	141	2	ab‐initio	ab‐initio	PROPN
eurjchem-1561	141	3	dft	dft	PROPN
eurjchem-1561	141	4	study	study	NOUN
eurjchem-1561	141	5	for	for	ADP
eurjchem-1561	141	6	the	the	DET
eurjchem-1561	141	7	c‐h	c‐h	PROPN
eurjchem-1561	141	8	bond	bond	NOUN
eurjchem-1561	141	9	cleavage	cleavage	NOUN
eurjchem-1561	141	10	reaction	reaction	NOUN
eurjchem-1561	141	11	of	of	ADP
eurjchem-1561	141	12	both	both	DET
eurjchem-1561	141	13	molecules	molecule	NOUN
eurjchem-1561	141	14	,	,	PUNCT
eurjchem-1561	141	15	similar	similar	ADJ
eurjchem-1561	141	16	to	to	ADP
eurjchem-1561	141	17	those	those	PRON
eurjchem-1561	141	18	of	of	ADP
eurjchem-1561	141	19	the	the	DET
eurjchem-1561	141	20	formerly	formerly	ADV
eurjchem-1561	141	21	calculated	calculate	VERB
eurjchem-1561	141	22	molecules	molecule	NOUN
eurjchem-1561	141	23	[	[	X
eurjchem-1561	141	24	1‐7	1‐7	NOUN
eurjchem-1561	141	25	]	]	PUNCT
eurjchem-1561	141	26	,	,	PUNCT
eurjchem-1561	141	27	shows	show	VERB
eurjchem-1561	141	28	common	common	ADJ
eurjchem-1561	141	29	features	feature	NOUN
eurjchem-1561	141	30	,	,	PUNCT
eurjchem-1561	141	31	for	for	ADP
eurjchem-1561	141	32	both	both	CCONJ
eurjchem-1561	141	33	chrysene	chrysene	NOUN
eurjchem-1561	141	34	and	and	CCONJ
eurjchem-1561	141	35	perylene	perylene	ADJ
eurjchem-1561	141	36	which	which	PRON
eurjchem-1561	141	37	might	might	AUX
eurjchem-1561	141	38	be	be	AUX
eurjchem-1561	141	39	concluded	conclude	VERB
eurjchem-1561	141	40	in	in	ADP
eurjchem-1561	141	41	the	the	DET
eurjchem-1561	141	42	following	following	ADJ
eurjchem-1561	141	43	statements	statement	NOUN
eurjchem-1561	141	44	;	;	PUNCT
eurjchem-1561	141	45	(	(	PUNCT
eurjchem-1561	141	46	i	i	NOUN
eurjchem-1561	141	47	)	)	PUNCT
eurjchem-1561	141	48	all	all	DET
eurjchem-1561	141	49	these	these	DET
eurjchem-1561	141	50	reactions	reaction	NOUN
eurjchem-1561	141	51	pass	pass	VERB
eurjchem-1561	141	52	through	through	ADP
eurjchem-1561	141	53	planar	planar	PROPN
eurjchem-1561	141	54	s	s	NOUN
eurjchem-1561	141	55	,	,	PUNCT
eurjchem-1561	141	56	ts	ts	ADP
eurjchem-1561	141	57	’s	’s	PART
eurjchem-1561	141	58	,	,	PUNCT
eurjchem-1561	141	59	(	(	PUNCT
eurjchem-1561	141	60	ii	ii	NOUN
eurjchem-1561	141	61	)	)	PUNCT
eurjchem-1561	141	62	they	they	PRON
eurjchem-1561	141	63	show	show	VERB
eurjchem-1561	141	64	common	common	ADJ
eurjchem-1561	141	65	reaction	reaction	NOUN
eurjchem-1561	141	66	energy	energy	NOUN
eurjchem-1561	141	67	,	,	PUNCT
eurjchem-1561	141	68	for	for	ADP
eurjchem-1561	141	69	the	the	DET
eurjchem-1561	141	70	s	s	PROPN
eurjchem-1561	141	71	and	and	CCONJ
eurjchem-1561	141	72	t	t	NOUN
eurjchem-1561	141	73	products	product	NOUN
eurjchem-1561	141	74	,	,	PUNCT
eurjchem-1561	141	75	of	of	ADP
eurjchem-1561	141	76	~116‐117	~116‐117	PROPN
eurjchem-1561	141	77	kcal	kcal	PROPN
eurjchem-1561	141	78	/	/	SYM
eurjchem-1561	141	79	mol	mol	PROPN
eurjchem-1561	141	80	(	(	PUNCT
eurjchem-1561	141	81	iii	iii	NOUN
eurjchem-1561	141	82	)	)	PUNCT
eurjchem-1561	141	83	they	they	PRON
eurjchem-1561	141	84	show	show	VERB
eurjchem-1561	141	85	different	different	ADJ
eurjchem-1561	141	86	values	value	NOUN
eurjchem-1561	141	87	for	for	ADP
eurjchem-1561	141	88	the	the	DET
eurjchem-1561	141	89	activation	activation	NOUN
eurjchem-1561	141	90	energy	energy	NOUN
eurjchem-1561	141	91	,	,	PUNCT
eurjchem-1561	141	92	tables	table	NOUN
eurjchem-1561	141	93	1	1	NUM
eurjchem-1561	141	94	and	and	CCONJ
eurjchem-1561	141	95	2	2	NUM
eurjchem-1561	141	96	.	.	NOUN
eurjchem-1561	141	97	4	4	NUM
eurjchem-1561	141	98	.	.	X
eurjchem-1561	141	99	conclusion	conclusion	NOUN
eurjchem-1561	141	100	the	the	DET
eurjchem-1561	141	101	present	present	ADJ
eurjchem-1561	141	102	results	result	NOUN
eurjchem-1561	141	103	confirm	confirm	VERB
eurjchem-1561	141	104	our	our	PRON
eurjchem-1561	141	105	former	former	ADJ
eurjchem-1561	141	106	findings	finding	NOUN
eurjchem-1561	141	107	concer‐	concer‐	AUX
eurjchem-1561	141	108	ning	ne	VERB
eurjchem-1561	141	109	the	the	DET
eurjchem-1561	141	110	mechanism	mechanism	NOUN
eurjchem-1561	141	111	of	of	ADP
eurjchem-1561	141	112	the	the	DET
eurjchem-1561	141	113	c‐c	c‐c	PROPN
eurjchem-1561	141	114	and	and	CCONJ
eurjchem-1561	141	115	c‐h	c‐h	PROPN
eurjchem-1561	141	116	bond	bond	NOUN
eurjchem-1561	141	117	cleavage	cleavage	NOUN
eurjchem-1561	141	118	in	in	ADP
eurjchem-1561	141	119	pah	pah	PROPN
eurjchem-1561	141	120	molecules	molecule	NOUN
eurjchem-1561	141	121	,	,	PUNCT
eurjchem-1561	141	122	which	which	PRON
eurjchem-1561	141	123	included	include	VERB
eurjchem-1561	141	124	a	a	DET
eurjchem-1561	141	125	disrotatoric	disrotatoric	ADJ
eurjchem-1561	141	126	ring	ring	NOUN
eurjchem-1561	141	127	opening	opening	NOUN
eurjchem-1561	141	128	of	of	ADP
eurjchem-1561	141	129	the	the	DET
eurjchem-1561	141	130	corresponding	corresponding	ADJ
eurjchem-1561	141	131	ring	ring	NOUN
eurjchem-1561	141	132	,	,	PUNCT
eurjchem-1561	141	133	an	an	DET
eurjchem-1561	141	134	s	s	NOUN
eurjchem-1561	141	135	configured	configure	VERB
eurjchem-1561	141	136	transition	transition	NOUN
eurjchem-1561	141	137	state	state	NOUN
eurjchem-1561	141	138	,	,	PUNCT
eurjchem-1561	141	139	a	a	DET
eurjchem-1561	141	140	h	h	NOUN
eurjchem-1561	141	141	atom	atom	NOUN
eurjchem-1561	141	142	shift	shift	NOUN
eurjchem-1561	141	143	towards	towards	ADP
eurjchem-1561	141	144	the	the	DET
eurjchem-1561	141	145	formation	formation	NOUN
eurjchem-1561	141	146	of	of	ADP
eurjchem-1561	141	147	a	a	DET
eurjchem-1561	141	148	ch2	ch2	NOUN
eurjchem-1561	141	149	and	and	CCONJ
eurjchem-1561	141	150	allenyl‐	allenyl‐	PROPN
eurjchem-1561	141	151	or	or	CCONJ
eurjchem-1561	141	152	butadienyl	butadienyl	ADJ
eurjchem-1561	141	153	moiety	moiety	NOUN
eurjchem-1561	141	154	,	,	PUNCT
eurjchem-1561	141	155	if	if	SCONJ
eurjchem-1561	141	156	possible	possible	ADJ
eurjchem-1561	141	157	.	.	PUNCT
eurjchem-1561	142	1	however	however	ADV
eurjchem-1561	142	2	the	the	DET
eurjchem-1561	142	3	calculated	calculated	ADJ
eurjchem-1561	142	4	energy	energy	NOUN
eurjchem-1561	142	5	values	value	NOUN
eurjchem-1561	142	6	for	for	ADP
eurjchem-1561	142	7	the	the	DET
eurjchem-1561	142	8	different	different	ADJ
eurjchem-1561	142	9	bonds	bond	NOUN
eurjchem-1561	142	10	in	in	ADP
eurjchem-1561	142	11	the	the	DET
eurjchem-1561	142	12	different	different	ADJ
eurjchem-1561	142	13	pah`s	pah`s	NOUN
eurjchem-1561	142	14	are	be	AUX
eurjchem-1561	142	15	not	not	PART
eurjchem-1561	142	16	the	the	DET
eurjchem-1561	142	17	same	same	ADJ
eurjchem-1561	142	18	.	.	PUNCT
eurjchem-1561	143	1	these	these	PRON
eurjchem-1561	143	2	differ	differ	VERB
eurjchem-1561	143	3	from	from	ADP
eurjchem-1561	143	4	each	each	DET
eurjchem-1561	143	5	other	other	ADJ
eurjchem-1561	143	6	due	due	ADP
eurjchem-1561	143	7	to	to	ADP
eurjchem-1561	143	8	the	the	DET
eurjchem-1561	143	9	topology	topology	NOUN
eurjchem-1561	143	10	of	of	ADP
eurjchem-1561	143	11	the	the	DET
eurjchem-1561	143	12	reacting	react	VERB
eurjchem-1561	143	13	molecules	molecule	NOUN
eurjchem-1561	143	14	and	and	CCONJ
eurjchem-1561	143	15	the	the	DET
eurjchem-1561	143	16	location	location	NOUN
eurjchem-1561	143	17	of	of	ADP
eurjchem-1561	143	18	the	the	DET
eurjchem-1561	143	19	corresponding	correspond	VERB
eurjchem-1561	143	20	bond	bond	NOUN
eurjchem-1561	143	21	in	in	ADP
eurjchem-1561	143	22	them	they	PRON
eurjchem-1561	143	23	.	.	PUNCT
eurjchem-1561	144	1	for	for	ADP
eurjchem-1561	144	2	the	the	DET
eurjchem-1561	144	3	organic	organic	ADJ
eurjchem-1561	144	4	as	as	ADV
eurjchem-1561	144	5	well	well	ADV
eurjchem-1561	144	6	as	as	ADP
eurjchem-1561	144	7	industrial	industrial	ADJ
eurjchem-1561	144	8	chemists	chemist	NOUN
eurjchem-1561	144	9	,	,	PUNCT
eurjchem-1561	144	10	the	the	DET
eurjchem-1561	144	11	knowledge	knowledge	NOUN
eurjchem-1561	144	12	of	of	ADP
eurjchem-1561	144	13	average	average	ADJ
eurjchem-1561	144	14	energy	energy	NOUN
eurjchem-1561	144	15	increments	increment	NOUN
eurjchem-1561	144	16	for	for	ADP
eurjchem-1561	144	17	such	such	ADJ
eurjchem-1561	144	18	reactions	reaction	NOUN
eurjchem-1561	144	19	is	be	AUX
eurjchem-1561	144	20	very	very	ADV
eurjchem-1561	144	21	important	important	ADJ
eurjchem-1561	144	22	,	,	PUNCT
eurjchem-1561	144	23	by	by	ADP
eurjchem-1561	144	24	in	in	ADP
eurjchem-1561	144	25	day	day	NOUN
eurjchem-1561	144	26	by	by	ADP
eurjchem-1561	144	27	day	day	NOUN
eurjchem-1561	144	28	work	work	NOUN
eurjchem-1561	144	29	.	.	PUNCT
eurjchem-1561	145	1	to	to	PART
eurjchem-1561	145	2	achieve	achieve	VERB
eurjchem-1561	145	3	such	such	ADJ
eurjchem-1561	145	4	trustful	trustful	ADJ
eurjchem-1561	145	5	energy	energy	NOUN
eurjchem-1561	145	6	values	value	NOUN
eurjchem-1561	145	7	further	further	ADJ
eurjchem-1561	145	8	calculations	calculation	NOUN
eurjchem-1561	145	9	for	for	ADP
eurjchem-1561	145	10	other	other	ADJ
eurjchem-1561	145	11	pah	pah	PROPN
eurjchem-1561	145	12	’s	’	VERB
eurjchem-1561	145	13	are	be	AUX
eurjchem-1561	145	14	required	require	VERB
eurjchem-1561	145	15	.	.	PUNCT
eurjchem-1561	146	1	as	as	SCONJ
eurjchem-1561	146	2	known	know	VERB
eurjchem-1561	146	3	,	,	PUNCT
eurjchem-1561	146	4	the	the	PRON
eurjchem-1561	146	5	bigger	big	ADJ
eurjchem-1561	146	6	the	the	DET
eurjchem-1561	146	7	basis	basis	NOUN
eurjchem-1561	146	8	of	of	ADP
eurjchem-1561	146	9	knowledge	knowledge	NOUN
eurjchem-1561	146	10	the	the	DET
eurjchem-1561	146	11	more	more	ADV
eurjchem-1561	146	12	accurate	accurate	ADJ
eurjchem-1561	146	13	is	be	AUX
eurjchem-1561	146	14	the	the	DET
eurjchem-1561	146	15	results	result	NOUN
eurjchem-1561	146	16	.	.	PUNCT
eurjchem-1561	147	1	we	we	PRON
eurjchem-1561	147	2	have	have	AUX
eurjchem-1561	147	3	adopted	adopt	VERB
eurjchem-1561	147	4	this	this	DET
eurjchem-1561	147	5	task	task	NOUN
eurjchem-1561	147	6	as	as	ADP
eurjchem-1561	147	7	our	our	PRON
eurjchem-1561	147	8	future	future	ADJ
eurjchem-1561	147	9	aim	aim	NOUN
eurjchem-1561	147	10	.	.	PUNCT
eurjchem-1561	148	1	acknowledgements	acknowledgement	NOUN
eurjchem-1561	148	2	thanks	thank	NOUN
eurjchem-1561	148	3	are	be	AUX
eurjchem-1561	148	4	due	due	ADJ
eurjchem-1561	148	5	to	to	ADP
eurjchem-1561	148	6	dr	dr	PROPN
eurjchem-1561	148	7	.	.	PROPN
eurjchem-1561	148	8	peter	peter	PROPN
eurjchem-1561	148	9	bishof	bishof	PROPN
eurjchem-1561	148	10	,	,	PUNCT
eurjchem-1561	148	11	universität	universität	PROPN
eurjchem-1561	148	12	heidelberg	heidelberg	PROPN
eurjchem-1561	148	13	,	,	PUNCT
eurjchem-1561	148	14	heidelberg	heidelberg	PROPN
eurjchem-1561	148	15	,	,	PUNCT
eurjchem-1561	148	16	germany	germany	PROPN
eurjchem-1561	148	17	,	,	PUNCT
eurjchem-1561	148	18	for	for	ADP
eurjchem-1561	148	19	providing	provide	VERB
eurjchem-1561	148	20	a	a	DET
eurjchem-1561	148	21	copy	copy	NOUN
eurjchem-1561	148	22	of	of	ADP
eurjchem-1561	148	23	the	the	DET
eurjchem-1561	148	24	molek9000	molek9000	PROPN
eurjchem-1561	148	25	program	program	NOUN
eurjchem-1561	148	26	.	.	PUNCT
eurjchem-1561	149	1	references	reference	NOUN
eurjchem-1561	149	2	[	[	X
eurjchem-1561	149	3	1	1	NUM
eurjchem-1561	149	4	]	]	PUNCT
eurjchem-1561	149	5	.	.	PUNCT
eurjchem-1561	150	1	shanshal	shanshal	NOUN
eurjchem-1561	150	2	,	,	PUNCT
eurjchem-1561	150	3	m.	m.	NOUN
eurjchem-1561	150	4	;	;	PUNCT
eurjchem-1561	150	5	hadi	hadi	PROPN
eurjchem-1561	150	6	,	,	PUNCT
eurjchem-1561	150	7	h.	h.	PROPN
eurjchem-1561	150	8	proceeding	proceeding	NOUN
eurjchem-1561	150	9	of	of	ADP
eurjchem-1561	150	10	the	the	DET
eurjchem-1561	150	11	6thjordanien	6thjordanien	NUM
eurjchem-1561	150	12	international	international	ADJ
eurjchem-1561	150	13	conference	conference	NOUN
eurjchem-1561	150	14	of	of	ADP
eurjchem-1561	150	15	chemistry	chemistry	NOUN
eurjchem-1561	150	16	,	,	PUNCT
eurjchem-1561	150	17	irbid	irbid	PROPN
eurjchem-1561	150	18	,	,	PUNCT
eurjchem-1561	150	19	jordan	jordan	PROPN
eurjchem-1561	150	20	,	,	PUNCT
eurjchem-1561	150	21	2011	2011	NUM
eurjchem-1561	150	22	.	.	PUNCT
eurjchem-1561	151	1	[	[	X
eurjchem-1561	151	2	2	2	NUM
eurjchem-1561	151	3	]	]	PUNCT
eurjchem-1561	151	4	.	.	PUNCT
eurjchem-1561	152	1	shanshal	shanshal	NOUN
eurjchem-1561	152	2	,	,	PUNCT
eurjchem-1561	152	3	m.	m.	NOUN
eurjchem-1561	152	4	;	;	PUNCT
eurjchem-1561	152	5	hadi	hadi	PROPN
eurjchem-1561	152	6	,	,	PUNCT
eurjchem-1561	152	7	h.	h.	PROPN
eurjchem-1561	152	8	jordan	jordan	PROPN
eurjchem-1561	152	9	j.	j.	PROPN
eurjchem-1561	152	10	chem	chem	PROPN
eurjchem-1561	152	11	.	.	PUNCT
eurjchem-1561	153	1	2012	2012	NUM
eurjchem-1561	153	2	,	,	PUNCT
eurjchem-1561	153	3	7	7	NUM
eurjchem-1561	153	4	,	,	PUNCT
eurjchem-1561	153	5	329‐337	329‐337	NUM
eurjchem-1561	153	6	.	.	PUNCT
eurjchem-1561	154	1	[	[	X
eurjchem-1561	154	2	3	3	NUM
eurjchem-1561	154	3	]	]	PUNCT
eurjchem-1561	154	4	.	.	PUNCT
eurjchem-1561	155	1	shanshal	shanshal	NOUN
eurjchem-1561	155	2	,	,	PUNCT
eurjchem-1561	155	3	m.	m.	NOUN
eurjchem-1561	155	4	;	;	PUNCT
eurjchem-1561	155	5	muala	muala	PROPN
eurjchem-1561	155	6	,	,	PUNCT
eurjchem-1561	155	7	m.	m.	NOUN
eurjchem-1561	155	8	m.	m.	PROPN
eurjchem-1561	155	9	jordan	jordan	PROPN
eurjchem-1561	155	10	j.	j.	PROPN
eurjchem-1561	155	11	chem	chem	PROPN
eurjchem-1561	155	12	.	.	PUNCT
eurjchem-1561	156	1	2011	2011	NUM
eurjchem-1561	156	2	,	,	PUNCT
eurjchem-1561	156	3	6(2	6(2	NUM
eurjchem-1561	156	4	)	)	PUNCT
eurjchem-1561	156	5	,	,	PUNCT
eurjchem-1561	156	6	165‐173	165‐173	PROPN
eurjchem-1561	156	7	.	.	PUNCT
eurjchem-1561	157	1	[	[	X
eurjchem-1561	157	2	4	4	NUM
eurjchem-1561	157	3	]	]	PUNCT
eurjchem-1561	157	4	.	.	PUNCT
eurjchem-1561	158	1	shanshal	shanshal	NOUN
eurjchem-1561	158	2	,	,	PUNCT
eurjchem-1561	158	3	m.	m.	NOUN
eurjchem-1561	158	4	;	;	PUNCT
eurjchem-1561	158	5	muala	muala	PROPN
eurjchem-1561	158	6	,	,	PUNCT
eurjchem-1561	158	7	m.	m.	NOUN
eurjchem-1561	158	8	m.	m.	PROPN
eurjchem-1561	158	9	jordan	jordan	PROPN
eurjchem-1561	158	10	j.	j.	PROPN
eurjchem-1561	158	11	chem	chem	PROPN
eurjchem-1561	158	12	.	.	PUNCT
eurjchem-1561	159	1	2013	2013	NUM
eurjchem-1561	159	2	,	,	PUNCT
eurjchem-1561	159	3	8	8	NUM
eurjchem-1561	159	4	,	,	PUNCT
eurjchem-1561	159	5	113‐124	113‐124	NUM
eurjchem-1561	159	6	.	.	PUNCT
eurjchem-1561	160	1	[	[	X
eurjchem-1561	160	2	5	5	NUM
eurjchem-1561	160	3	]	]	PUNCT
eurjchem-1561	160	4	.	.	PUNCT
eurjchem-1561	161	1	shanshal	shanshal	NOUN
eurjchem-1561	161	2	,	,	PUNCT
eurjchem-1561	161	3	m.	m.	NOUN
eurjchem-1561	161	4	;	;	PUNCT
eurjchem-1561	161	5	muala	muala	PROPN
eurjchem-1561	161	6	,	,	PUNCT
eurjchem-1561	161	7	m.	m.	NOUN
eurjchem-1561	161	8	m.	m.	NOUN
eurjchem-1561	161	9	;	;	PUNCT
eurjchem-1561	161	10	al‐yassiri	al‐yassiri	PROPN
eurjchem-1561	161	11	,	,	PUNCT
eurjchem-1561	161	12	m.	m.	NOUN
eurjchem-1561	161	13	a.	a.	PROPN
eurjchem-1561	161	14	jordan	jordan	PROPN
eurjchem-1561	161	15	j.	j.	PROPN
eurjchem-1561	161	16	chem	chem	PROPN
eurjchem-1561	161	17	.	.	PUNCT
eurjchem-1561	162	1	2013	2013	NUM
eurjchem-1561	162	2	,	,	PUNCT
eurjchem-1561	162	3	8	8	NUM
eurjchem-1561	162	4	,	,	PUNCT
eurjchem-1561	162	5	213‐224	213‐224	NUM
eurjchem-1561	162	6	.	.	PUNCT
eurjchem-1561	163	1	[	[	X
eurjchem-1561	163	2	6	6	NUM
eurjchem-1561	163	3	]	]	PUNCT
eurjchem-1561	163	4	.	.	PUNCT
eurjchem-1561	164	1	al‐yassiri	al‐yassiri	PROPN
eurjchem-1561	164	2	,	,	PUNCT
eurjchem-1561	164	3	m.	m.	NOUN
eurjchem-1561	164	4	;	;	PUNCT
eurjchem-1561	164	5	shanshal	shanshal	NOUN
eurjchem-1561	164	6	,	,	PUNCT
eurjchem-1561	164	7	m.	m.	NOUN
eurjchem-1561	164	8	eur	eur	PROPN
eurjchem-1561	164	9	.	.	PUNCT
eurjchem-1561	165	1	j.	j.	PROPN
eurjchem-1561	165	2	chem	chem	PROPN
eurjchem-1561	165	3	.	.	PUNCT
eurjchem-1561	166	1	2015	2015	NUM
eurjchem-1561	166	2	,	,	PUNCT
eurjchem-1561	166	3	6(3	6(3	NUM
eurjchem-1561	166	4	)	)	PUNCT
eurjchem-1561	166	5	,	,	PUNCT
eurjchem-1561	166	6	261‐269	261‐269	NUM
eurjchem-1561	166	7	.	.	PUNCT
eurjchem-1561	167	1	[	[	X
eurjchem-1561	167	2	7	7	NUM
eurjchem-1561	167	3	]	]	PUNCT
eurjchem-1561	167	4	.	.	PUNCT
eurjchem-1561	168	1	shanshal	shanshal	NOUN
eurjchem-1561	168	2	,	,	PUNCT
eurjchem-1561	168	3	m.	m.	NOUN
eurjchem-1561	168	4	;	;	PUNCT
eurjchem-1561	168	5	al‐yassiri	al‐yassiri	PROPN
eurjchem-1561	168	6	,	,	PUNCT
eurjchem-1561	168	7	m.	m.	NOUN
eurjchem-1561	168	8	;	;	PUNCT
eurjchem-1561	168	9	yusof	yusof	PROPN
eurjchem-1561	168	10	,	,	PUNCT
eurjchem-1561	168	11	q.	q.	PROPN
eurjchem-1561	168	12	eur	eur	PROPN
eurjchem-1561	168	13	.	.	PUNCT
eurjchem-1561	169	1	j.	j.	PROPN
eurjchem-1561	169	2	chem	chem	PROPN
eurjchem-1561	169	3	.	.	PUNCT
eurjchem-1561	170	1	2016	2016	NUM
eurjchem-1561	170	2	,	,	PUNCT
eurjchem-1561	170	3	7(2	7(2	NUM
eurjchem-1561	170	4	)	)	PUNCT
eurjchem-1561	170	5	,	,	PUNCT
eurjchem-1561	170	6	166‐175	166‐175	NUM
eurjchem-1561	170	7	.	.	PUNCT
eurjchem-1561	171	1	292	292	NUM
eurjchem-1561	171	2	shanshal	shanshal	NOUN
eurjchem-1561	171	3	and	and	CCONJ
eurjchem-1561	171	4	yusuf	yusuf	PROPN
eurjchem-1561	171	5	/	/	SYM
eurjchem-1561	171	6	european	european	PROPN
eurjchem-1561	171	7	journal	journal	PROPN
eurjchem-1561	171	8	of	of	ADP
eurjchem-1561	171	9	chemistry	chemistry	NOUN
eurjchem-1561	171	10	8	8	NUM
eurjchem-1561	171	11	(	(	PUNCT
eurjchem-1561	171	12	3	3	NUM
eurjchem-1561	171	13	)	)	PUNCT
eurjchem-1561	171	14	(	(	PUNCT
eurjchem-1561	171	15	2017	2017	NUM
eurjchem-1561	171	16	)	)	PUNCT
eurjchem-1561	171	17	288‐292	288‐292	NUM
eurjchem-1561	172	1	[	[	X
eurjchem-1561	172	2	8	8	NUM
eurjchem-1561	172	3	]	]	PUNCT
eurjchem-1561	172	4	.	.	PUNCT
eurjchem-1561	173	1	dewar	dewar	PROPN
eurjchem-1561	173	2	,	,	PUNCT
eurjchem-1561	173	3	m.	m.	NOUN
eurjchem-1561	173	4	j.	j.	PROPN
eurjchem-1561	173	5	s.	s.	PROPN
eurjchem-1561	174	1	the	the	DET
eurjchem-1561	174	2	molecular	molecular	ADJ
eurjchem-1561	174	3	orbital	orbital	ADJ
eurjchem-1561	174	4	theory	theory	NOUN
eurjchem-1561	174	5	of	of	ADP
eurjchem-1561	174	6	organic	organic	ADJ
eurjchem-1561	174	7	chemistry	chemistry	NOUN
eurjchem-1561	174	8	,	,	PUNCT
eurjchem-1561	174	9	mcgraw‐hill	mcgraw‐hill	PROPN
eurjchem-1561	174	10	,	,	PUNCT
eurjchem-1561	174	11	n.	n.	PROPN
eurjchem-1561	174	12	york	york	PROPN
eurjchem-1561	174	13	,	,	PUNCT
eurjchem-1561	174	14	1969	1969	NUM
eurjchem-1561	174	15	,	,	PUNCT
eurjchem-1561	174	16	pp	pp	ADV
eurjchem-1561	174	17	.	.	PUNCT
eurjchem-1561	175	1	169‐190	169‐190	NUM
eurjchem-1561	175	2	.	.	PUNCT
eurjchem-1561	176	1	[	[	X
eurjchem-1561	176	2	9	9	NUM
eurjchem-1561	176	3	]	]	PUNCT
eurjchem-1561	176	4	.	.	PUNCT
eurjchem-1561	177	1	ren	ren	PROPN
eurjchem-1561	177	2	,	,	PUNCT
eurjchem-1561	177	3	r.	r.	PROPN
eurjchem-1561	177	4	l.	l.	PROPN
eurjchem-1561	177	5	;	;	PUNCT
eurjchem-1561	177	6	itoh	itoh	PROPN
eurjchem-1561	177	7	,	,	PUNCT
eurjchem-1561	177	8	h.	h.	PROPN
eurjchem-1561	177	9	;	;	PUNCT
eurjchem-1561	177	10	ouchi	ouchi	PROPN
eurjchem-1561	177	11	,	,	PUNCT
eurjchem-1561	177	12	k.	k.	PROPN
eurjchem-1561	177	13	fuel	fuel	PROPN
eurjchem-1561	177	14	1989	1989	NUM
eurjchem-1561	177	15	,	,	PUNCT
eurjchem-1561	177	16	68	68	NUM
eurjchem-1561	177	17	,	,	PUNCT
eurjchem-1561	177	18	58‐65	58‐65	NUM
eurjchem-1561	177	19	[	[	X
eurjchem-1561	177	20	10	10	NUM
eurjchem-1561	177	21	]	]	PUNCT
eurjchem-1561	177	22	.	.	PUNCT
eurjchem-1561	178	1	ninomiza	ninomiza	PROPN
eurjchem-1561	178	2	,	,	PUNCT
eurjchem-1561	178	3	y.	y.	PROPN
eurjchem-1561	178	4	d.	d.	PROPN
eurjchem-1561	178	5	;	;	PUNCT
eurjchem-1561	178	6	suzuki	suzuki	PROPN
eurjchem-1561	178	7	,	,	PUNCT
eurjchem-1561	178	8	z.	z.	PROPN
eurjchem-1561	178	9	y.	y.	PROPN
eurjchem-1561	178	10	fuel	fuel	PROPN
eurjchem-1561	178	11	2000	2000	NUM
eurjchem-1561	178	12	,	,	PUNCT
eurjchem-1561	178	13	79	79	NUM
eurjchem-1561	178	14	,	,	PUNCT
eurjchem-1561	178	15	449‐457	449‐457	NUM
eurjchem-1561	178	16	.	.	PUNCT
eurjchem-1561	179	1	[	[	X
eurjchem-1561	179	2	11	11	NUM
eurjchem-1561	179	3	]	]	PUNCT
eurjchem-1561	179	4	.	.	PUNCT
eurjchem-1561	179	5	guerrin	guerrin	NOUN
eurjchem-1561	179	6	,	,	PUNCT
eurjchem-1561	179	7	m.	m.	PROPN
eurjchem-1561	179	8	r.	r.	PROPN
eurjchem-1561	179	9	energy	energy	PROPN
eurjchem-1561	179	10	sources	source	NOUN
eurjchem-1561	179	11	of	of	ADP
eurjchem-1561	179	12	polycyclic	polycyclic	ADJ
eurjchem-1561	179	13	aromatic	aromatic	ADJ
eurjchem-1561	179	14	hydrocarbons	hydrocarbon	NOUN
eurjchem-1561	179	15	,	,	PUNCT
eurjchem-1561	179	16	in	in	ADP
eurjchem-1561	179	17	polycyclic	polycyclic	ADJ
eurjchem-1561	179	18	hydrocarbons	hydrocarbon	NOUN
eurjchem-1561	179	19	and	and	CCONJ
eurjchem-1561	179	20	cancer	cancer	NOUN
eurjchem-1561	179	21	,	,	PUNCT
eurjchem-1561	179	22	academic	academic	PROPN
eurjchem-1561	179	23	press	press	PROPN
eurjchem-1561	179	24	inc	inc	PROPN
eurjchem-1561	179	25	.	.	PROPN
eurjchem-1561	179	26	n.	n.	PROPN
eurjchem-1561	179	27	york	york	PROPN
eurjchem-1561	179	28	,	,	PUNCT
eurjchem-1561	179	29	1978	1978	NUM
eurjchem-1561	179	30	.	.	PUNCT
eurjchem-1561	180	1	[	[	X
eurjchem-1561	180	2	12	12	NUM
eurjchem-1561	180	3	]	]	PUNCT
eurjchem-1561	180	4	.	.	PUNCT
eurjchem-1561	181	1	luch	luch	PROPN
eurjchem-1561	181	2	,	,	PUNCT
eurjchem-1561	181	3	a.	a.	NOUN
eurjchem-1561	181	4	the	the	DET
eurjchem-1561	181	5	carcinogenic	carcinogenic	ADJ
eurjchem-1561	181	6	effects	effect	NOUN
eurjchem-1561	181	7	of	of	ADP
eurjchem-1561	181	8	polycyclic	polycyclic	ADJ
eurjchem-1561	181	9	aromatic	aromatic	ADJ
eurjchem-1561	181	10	hydro	hydro	NOUN
eurjchem-1561	181	11	carbons	carbon	NOUN
eurjchem-1561	181	12	,	,	PUNCT
eurjchem-1561	181	13	imperial	imperial	ADJ
eurjchem-1561	181	14	college	college	NOUN
eurjchem-1561	181	15	press	press	NOUN
eurjchem-1561	181	16	,	,	PUNCT
eurjchem-1561	181	17	singapore	singapore	PROPN
eurjchem-1561	181	18	,	,	PUNCT
eurjchem-1561	181	19	2005	2005	NUM
eurjchem-1561	181	20	.	.	PUNCT
eurjchem-1561	182	1	[	[	X
eurjchem-1561	182	2	13	13	NUM
eurjchem-1561	182	3	]	]	PUNCT
eurjchem-1561	182	4	.	.	PUNCT
eurjchem-1561	183	1	frenklach	frenklach	NOUN
eurjchem-1561	183	2	,	,	PUNCT
eurjchem-1561	183	3	m.	m.	NOUN
eurjchem-1561	183	4	;	;	PUNCT
eurjchem-1561	183	5	wang	wang	PROPN
eurjchem-1561	183	6	,	,	PUNCT
eurjchem-1561	183	7	h.	h.	PROPN
eurjchem-1561	183	8	proc	proc	PROPN
eurjchem-1561	183	9	.	.	PUNCT
eurjchem-1561	184	1	combust	combust	PROPN
eurjchem-1561	184	2	.	.	PUNCT
eurjchem-1561	184	3	inst	inst	PROPN
eurjchem-1561	184	4	.	.	PROPN
eurjchem-1561	184	5	1991	1991	NUM
eurjchem-1561	184	6	,	,	PUNCT
eurjchem-1561	184	7	23	23	NUM
eurjchem-1561	184	8	,	,	PUNCT
eurjchem-1561	184	9	1559‐1566	1559‐1566	NUM
eurjchem-1561	184	10	.	.	PUNCT
eurjchem-1561	185	1	[	[	X
eurjchem-1561	185	2	14	14	NUM
eurjchem-1561	185	3	]	]	PUNCT
eurjchem-1561	185	4	.	.	PUNCT
eurjchem-1561	186	1	frenklach	frenklach	NOUN
eurjchem-1561	186	2	,	,	PUNCT
eurjchem-1561	186	3	m.	m.	NOUN
eurjchem-1561	186	4	;	;	PUNCT
eurjchem-1561	186	5	moriatry	moriatry	NOUN
eurjchem-1561	186	6	,	,	PUNCT
eurjchem-1561	186	7	n.	n.	PROPN
eurjchem-1561	186	8	w.	w.	PROPN
eurjchem-1561	186	9	;	;	PUNCT
eurjchem-1561	186	10	brown	brown	PROPN
eurjchem-1561	186	11	,	,	PUNCT
eurjchem-1561	186	12	n.	n.	PROPN
eurjchem-1561	186	13	proc	proc	PROPN
eurjchem-1561	186	14	.	.	PUNCT
eurjchem-1561	187	1	combust	combust	PROPN
eurjchem-1561	187	2	.	.	PUNCT
eurjchem-1561	187	3	inst	inst	PROPN
eurjchem-1561	187	4	.	.	PROPN
eurjchem-1561	188	1	1998	1998	NUM
eurjchem-1561	188	2	,	,	PUNCT
eurjchem-1561	188	3	27	27	NUM
eurjchem-1561	188	4	,	,	PUNCT
eurjchem-1561	188	5	1655‐1661	1655‐1661	NUM
eurjchem-1561	188	6	.	.	PUNCT
eurjchem-1561	189	1	[	[	X
eurjchem-1561	189	2	15	15	NUM
eurjchem-1561	189	3	]	]	PUNCT
eurjchem-1561	189	4	.	.	PUNCT
eurjchem-1561	190	1	ling	ling	PROPN
eurjchem-1561	190	2	,	,	PUNCT
eurjchem-1561	190	3	y.	y.	PROPN
eurjchem-1561	190	4	;	;	PUNCT
eurjchem-1561	190	5	martin	martin	PROPN
eurjchem-1561	190	6	,	,	PUNCT
eurjchem-1561	190	7	j.	j.	PROPN
eurjchem-1561	190	8	m.	m.	PROPN
eurjchem-1561	190	9	l.	l.	PROPN
eurjchem-1561	190	10	;	;	PUNCT
eurjchem-1561	190	11	lifschitz	lifschitz	PROPN
eurjchem-1561	190	12	,	,	PUNCT
eurjchem-1561	190	13	c.	c.	PROPN
eurjchem-1561	190	14	j.	j.	PROPN
eurjchem-1561	190	15	phys	phys	PROPN
eurjchem-1561	190	16	.	.	PUNCT
eurjchem-1561	191	1	chem	chem	PROPN
eurjchem-1561	191	2	.	.	PUNCT
eurjchem-1561	192	1	a	a	DET
eurjchem-1561	192	2	1997	1997	NUM
eurjchem-1561	192	3	,	,	PUNCT
eurjchem-1561	192	4	101	101	NUM
eurjchem-1561	192	5	,	,	PUNCT
eurjchem-1561	192	6	219‐	219‐	NUM
eurjchem-1561	192	7	226	226	NUM
eurjchem-1561	192	8	.	.	PUNCT
eurjchem-1561	193	1	[	[	X
eurjchem-1561	193	2	16	16	NUM
eurjchem-1561	193	3	]	]	PUNCT
eurjchem-1561	193	4	.	.	PUNCT
eurjchem-1561	194	1	mebel	mebel	NOUN
eurjchem-1561	194	2	,	,	PUNCT
eurjchem-1561	194	3	a.	a.	NOUN
eurjchem-1561	194	4	m.	m.	NOUN
eurjchem-1561	194	5	;	;	PUNCT
eurjchem-1561	194	6	lin	lin	PROPN
eurjchem-1561	194	7	,	,	PUNCT
eurjchem-1561	194	8	s.	s.	PROPN
eurjchem-1561	194	9	h.	h.	PROPN
eurjchem-1561	194	10	;	;	PUNCT
eurjchem-1561	194	11	yang	yang	PROPN
eurjchem-1561	194	12	,	,	PUNCT
eurjchem-1561	194	13	x.	x.	PROPN
eurjchem-1561	194	14	m.	m.	PROPN
eurjchem-1561	194	15	;	;	PUNCT
eurjchem-1561	194	16	lee	lee	PROPN
eurjchem-1561	194	17	,	,	PUNCT
eurjchem-1561	194	18	y.	y.	PROPN
eurjchem-1561	194	19	t.	t.	PROPN
eurjchem-1561	194	20	j.	j.	PROPN
eurjchem-1561	194	21	phys	phys	PROPN
eurjchem-1561	194	22	.	.	PUNCT
eurjchem-1561	195	1	chem	chem	PROPN
eurjchem-1561	195	2	.	.	PUNCT
eurjchem-1561	196	1	a	a	DET
eurjchem-1561	196	2	1997	1997	NUM
eurjchem-1561	196	3	,	,	PUNCT
eurjchem-1561	196	4	101	101	NUM
eurjchem-1561	196	5	,	,	PUNCT
eurjchem-1561	196	6	6781‐6789	6781‐6789	NUM
eurjchem-1561	196	7	.	.	PUNCT
eurjchem-1561	197	1	[	[	X
eurjchem-1561	197	2	17	17	NUM
eurjchem-1561	197	3	]	]	PUNCT
eurjchem-1561	197	4	.	.	PUNCT
eurjchem-1561	198	1	boehm	boehm	PROPN
eurjchem-1561	198	2	,	,	PUNCT
eurjchem-1561	198	3	h.	h.	PROPN
eurjchem-1561	198	4	;	;	PUNCT
eurjchem-1561	198	5	jander	jander	PROPN
eurjchem-1561	198	6	,	,	PUNCT
eurjchem-1561	198	7	h.	h.	PROPN
eurjchem-1561	198	8	phys	phys	PROPN
eurjchem-1561	198	9	.	.	PUNCT
eurjchem-1561	199	1	chem	chem	PROPN
eurjchem-1561	199	2	.	.	PUNCT
eurjchem-1561	200	1	chem	chem	NOUN
eurjchem-1561	200	2	.	.	PUNCT
eurjchem-1561	201	1	phys	phy	NOUN
eurjchem-1561	201	2	.	.	PUNCT
eurjchem-1561	202	1	1999	1999	NUM
eurjchem-1561	202	2	,	,	PUNCT
eurjchem-1561	202	3	1	1	NUM
eurjchem-1561	202	4	,	,	PUNCT
eurjchem-1561	202	5	3775‐3781	3775‐3781	NUM
eurjchem-1561	202	6	.	.	PUNCT
eurjchem-1561	203	1	[	[	X
eurjchem-1561	203	2	18	18	NUM
eurjchem-1561	203	3	]	]	PUNCT
eurjchem-1561	203	4	.	.	PUNCT
eurjchem-1561	204	1	may	may	AUX
eurjchem-1561	204	2	,	,	PUNCT
eurjchem-1561	204	3	k.	k.	PROPN
eurjchem-1561	204	4	;	;	PUNCT
eurjchem-1561	204	5	dopperich	dopperich	PROPN
eurjchem-1561	204	6	,	,	PUNCT
eurjchem-1561	204	7	s.	s.	PROPN
eurjchem-1561	204	8	;	;	PUNCT
eurjchem-1561	204	9	furda	furda	PROPN
eurjchem-1561	204	10	,	,	PUNCT
eurjchem-1561	204	11	f.	f.	PROPN
eurjchem-1561	204	12	;	;	PUNCT
eurjchem-1561	204	13	untereiner	untereiner	PROPN
eurjchem-1561	204	14	,	,	PUNCT
eurjchem-1561	204	15	b.	b.	PROPN
eurjchem-1561	205	1	v.	v.	PROPN
eurjchem-1561	205	2	;	;	PUNCT
eurjchem-1561	205	3	ahlrichs	ahlrichs	PROPN
eurjchem-1561	205	4	,	,	PUNCT
eurjchem-1561	205	5	r.	r.	PROPN
eurjchem-1561	205	6	phys	phys	PROPN
eurjchem-1561	205	7	.	.	PUNCT
eurjchem-1561	206	1	chem	chem	PROPN
eurjchem-1561	206	2	.	.	PUNCT
eurjchem-1561	207	1	chem	chem	NOUN
eurjchem-1561	207	2	.	.	PUNCT
eurjchem-1561	208	1	phys	phy	NOUN
eurjchem-1561	208	2	.	.	PUNCT
eurjchem-1561	209	1	2000	2000	NUM
eurjchem-1561	209	2	,	,	PUNCT
eurjchem-1561	209	3	2	2	NUM
eurjchem-1561	209	4	,	,	PUNCT
eurjchem-1561	209	5	5084‐5088	5084‐5088	NUM
eurjchem-1561	209	6	.	.	PUNCT
eurjchem-1561	210	1	[	[	X
eurjchem-1561	210	2	19	19	NUM
eurjchem-1561	210	3	]	]	PUNCT
eurjchem-1561	210	4	.	.	PUNCT
eurjchem-1561	211	1	untereiner	untereiner	PROPN
eurjchem-1561	211	2	,	,	PUNCT
eurjchem-1561	211	3	b.	b.	PROPN
eurjchem-1561	212	1	v.	v.	PROPN
eurjchem-1561	212	2	;	;	PUNCT
eurjchem-1561	212	3	sierka	sierka	PROPN
eurjchem-1561	212	4	,	,	PUNCT
eurjchem-1561	212	5	m.	m.	NOUN
eurjchem-1561	212	6	;	;	PUNCT
eurjchem-1561	212	7	ahlrichs	ahlrichs	PROPN
eurjchem-1561	212	8	,	,	PUNCT
eurjchem-1561	212	9	r.	r.	PROPN
eurjchem-1561	212	10	phys	phys	PROPN
eurjchem-1561	212	11	.	.	PUNCT
eurjchem-1561	213	1	chem	chem	PROPN
eurjchem-1561	213	2	.	.	PUNCT
eurjchem-1561	214	1	chem	chem	NOUN
eurjchem-1561	214	2	phys	phy	NOUN
eurjchem-1561	214	3	.	.	PUNCT
eurjchem-1561	215	1	2004	2004	NUM
eurjchem-1561	215	2	,	,	PUNCT
eurjchem-1561	215	3	6	6	NUM
eurjchem-1561	215	4	,	,	PUNCT
eurjchem-1561	215	5	4377‐4384	4377‐4384	NUM
eurjchem-1561	215	6	.	.	PUNCT
eurjchem-1561	216	1	[	[	X
eurjchem-1561	216	2	20	20	NUM
eurjchem-1561	216	3	]	]	PUNCT
eurjchem-1561	216	4	.	.	PUNCT
eurjchem-1561	217	1	harvey	harvey	PROPN
eurjchem-1561	217	2	,	,	PUNCT
eurjchem-1561	217	3	r.g	r.g	PROPN
eurjchem-1561	217	4	.	.	PROPN
eurjchem-1561	217	5	polycyclic	polycyclic	NOUN
eurjchem-1561	217	6	aromatic	aromatic	ADJ
eurjchem-1561	217	7	hydrocarbons	hydrocarbon	NOUN
eurjchem-1561	217	8	;	;	PUNCT
eurjchem-1561	217	9	chemistry	chemistry	NOUN
eurjchem-1561	217	10	and	and	CCONJ
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eurjchem-1561	217	12	,	,	PUNCT
eurjchem-1561	217	13	cambridge	cambridge	PROPN
eurjchem-1561	217	14	university	university	PROPN
eurjchem-1561	217	15	press	press	PROPN
eurjchem-1561	217	16	cambridge	cambridge	PROPN
eurjchem-1561	217	17	,	,	PUNCT
eurjchem-1561	217	18	1991	1991	NUM
eurjchem-1561	217	19	.	.	PUNCT
eurjchem-1561	218	1	[	[	X
eurjchem-1561	218	2	21	21	NUM
eurjchem-1561	218	3	]	]	PUNCT
eurjchem-1561	218	4	.	.	PUNCT
eurjchem-1561	218	5	harvey	harvey	PROPN
eurjchem-1561	218	6	,	,	PUNCT
eurjchem-1561	218	7	r.g	r.g	PROPN
eurjchem-1561	218	8	.	.	PROPN
eurjchem-1561	218	9	polycyclic	polycyclic	NOUN
eurjchem-1561	218	10	aromatic	aromatic	ADJ
eurjchem-1561	218	11	hydrocarbons	hydrocarbon	NOUN
eurjchem-1561	218	12	,	,	PUNCT
eurjchem-1561	218	13	wiley‐vch	wiley‐vch	PROPN
eurjchem-1561	218	14	,	,	PUNCT
eurjchem-1561	218	15	new	new	PROPN
eurjchem-1561	218	16	york	york	PROPN
eurjchem-1561	218	17	,	,	PUNCT
eurjchem-1561	218	18	1997	1997	NUM
eurjchem-1561	218	19	.	.	PUNCT
eurjchem-1561	219	1	[	[	X
eurjchem-1561	219	2	22	22	NUM
eurjchem-1561	219	3	]	]	PUNCT
eurjchem-1561	219	4	.	.	PUNCT
eurjchem-1561	220	1	roothaan	roothaan	PROPN
eurjchem-1561	220	2	,	,	PUNCT
eurjchem-1561	220	3	c.c	c.c	PROPN
eurjchem-1561	220	4	.	.	PROPN
eurjchem-1561	220	5	j.	j.	PROPN
eurjchem-1561	220	6	rev	rev	PROPN
eurjchem-1561	220	7	.	.	PUNCT
eurjchem-1561	221	1	mod	mod	PROPN
eurjchem-1561	221	2	.	.	PUNCT
eurjchem-1561	222	1	phys	phy	NOUN
eurjchem-1561	222	2	.	.	PUNCT
eurjchem-1561	223	1	1951	1951	NUM
eurjchem-1561	223	2	,	,	PUNCT
eurjchem-1561	223	3	23	23	NUM
eurjchem-1561	223	4	,	,	PUNCT
eurjchem-1561	223	5	69‐89	69‐89	ADJ
eurjchem-1561	223	6	.	.	PUNCT
eurjchem-1561	224	1	[	[	X
eurjchem-1561	224	2	23	23	NUM
eurjchem-1561	224	3	]	]	PUNCT
eurjchem-1561	224	4	.	.	PUNCT
eurjchem-1561	225	1	kohn	kohn	PROPN
eurjchem-1561	225	2	,	,	PUNCT
eurjchem-1561	225	3	w.	w.	PROPN
eurjchem-1561	225	4	;	;	PUNCT
eurjchem-1561	225	5	sham	sham	PROPN
eurjchem-1561	225	6	,	,	PUNCT
eurjchem-1561	225	7	l.	l.	PROPN
eurjchem-1561	225	8	j.	j.	PROPN
eurjchem-1561	225	9	phys	phys	PROPN
eurjchem-1561	225	10	.	.	PUNCT
eurjchem-1561	226	1	rev	rev	PROPN
eurjchem-1561	226	2	.	.	PUNCT
eurjchem-1561	227	1	a	a	DET
eurjchem-1561	227	2	1965	1965	NUM
eurjchem-1561	227	3	,	,	PUNCT
eurjchem-1561	227	4	140	140	NUM
eurjchem-1561	227	5	,	,	PUNCT
eurjchem-1561	227	6	1133‐1138	1133‐1138	NUM
eurjchem-1561	227	7	.	.	PUNCT
eurjchem-1561	228	1	[	[	X
eurjchem-1561	228	2	24	24	NUM
eurjchem-1561	228	3	]	]	PUNCT
eurjchem-1561	228	4	.	.	PUNCT
eurjchem-1561	229	1	hohenberg	hohenberg	PROPN
eurjchem-1561	229	2	,	,	PUNCT
eurjchem-1561	229	3	p.	p.	PROPN
eurjchem-1561	229	4	kohn	kohn	PROPN
eurjchem-1561	229	5	,	,	PUNCT
eurjchem-1561	229	6	w.	w.	PROPN
eurjchem-1561	229	7	phys	phys	PROPN
eurjchem-1561	229	8	.	.	PUNCT
eurjchem-1561	230	1	rev	rev	PROPN
eurjchem-1561	230	2	.	.	PROPN
eurjchem-1561	230	3	1964	1964	NUM
eurjchem-1561	230	4	,	,	PUNCT
eurjchem-1561	230	5	136	136	NUM
eurjchem-1561	230	6	,	,	PUNCT
eurjchem-1561	230	7	864‐871	864‐871	NUM
eurjchem-1561	230	8	.	.	PUNCT
eurjchem-1561	231	1	[	[	X
eurjchem-1561	231	2	25	25	NUM
eurjchem-1561	231	3	]	]	PUNCT
eurjchem-1561	231	4	.	.	PUNCT
eurjchem-1561	232	1	becke	becke	NOUN
eurjchem-1561	232	2	,	,	PUNCT
eurjchem-1561	232	3	a.	a.	PROPN
eurjchem-1561	232	4	d.	d.	PROPN
eurjchem-1561	232	5	phys	phys	PROPN
eurjchem-1561	232	6	.	.	PUNCT
eurjchem-1561	233	1	rev	rev	PROPN
eurjchem-1561	233	2	.	.	PUNCT
eurjchem-1561	234	1	a	a	DET
eurjchem-1561	234	2	1988	1988	NUM
eurjchem-1561	234	3	,	,	PUNCT
eurjchem-1561	234	4	38	38	NUM
eurjchem-1561	234	5	,	,	PUNCT
eurjchem-1561	234	6	3098‐3001	3098‐3001	NUM
eurjchem-1561	234	7	.	.	PUNCT
eurjchem-1561	235	1	[	[	X
eurjchem-1561	235	2	26	26	NUM
eurjchem-1561	235	3	]	]	PUNCT
eurjchem-1561	235	4	.	.	PUNCT
eurjchem-1561	236	1	lee	lee	PROPN
eurjchem-1561	236	2	,	,	PUNCT
eurjchem-1561	236	3	c.	c.	PROPN
eurjchem-1561	236	4	;	;	PUNCT
eurjchem-1561	236	5	yang	yang	PROPN
eurjchem-1561	236	6	,	,	PUNCT
eurjchem-1561	236	7	w.	w.	PROPN
eurjchem-1561	236	8	;	;	PUNCT
eurjchem-1561	236	9	parr	parr	PROPN
eurjchem-1561	236	10	,	,	PUNCT
eurjchem-1561	236	11	r.	r.	PROPN
eurjchem-1561	236	12	g.	g.	PROPN
eurjchem-1561	236	13	phys	phys	PROPN
eurjchem-1561	236	14	.	.	PUNCT
eurjchem-1561	237	1	rev	rev	PROPN
eurjchem-1561	237	2	.	.	PROPN
eurjchem-1561	238	1	b	b	PROPN
eurjchem-1561	238	2	1988	1988	NUM
eurjchem-1561	238	3	,	,	PUNCT
eurjchem-1561	238	4	37	37	NUM
eurjchem-1561	238	5	,	,	PUNCT
eurjchem-1561	238	6	785‐789	785‐789	NUM
eurjchem-1561	238	7	.	.	PUNCT
eurjchem-1561	239	1	[	[	X
eurjchem-1561	239	2	27	27	NUM
eurjchem-1561	239	3	]	]	PUNCT
eurjchem-1561	239	4	.	.	PUNCT
eurjchem-1561	239	5	frisch	frisch	PROPN
eurjchem-1561	239	6	,	,	PUNCT
eurjchem-1561	239	7	m.	m.	NOUN
eurjchem-1561	239	8	j.	j.	PROPN
eurjchem-1561	239	9	;	;	PUNCT
eurjchem-1561	239	10	trucks	truck	NOUN
eurjchem-1561	239	11	,	,	PUNCT
eurjchem-1561	239	12	g.	g.	PROPN
eurjchem-1561	239	13	w.	w.	PROPN
eurjchem-1561	239	14	;	;	PUNCT
eurjchem-1561	239	15	schlegel	schlegel	PROPN
eurjchem-1561	239	16	,	,	PUNCT
eurjchem-1561	239	17	h.	h.	PROPN
eurjchem-1561	239	18	b.	b.	PROPN
eurjchem-1561	239	19	;	;	PUNCT
eurjchem-1561	239	20	scuseria	scuseria	PROPN
eurjchem-1561	239	21	,	,	PUNCT
eurjchem-1561	239	22	g.	g.	PROPN
eurjchem-1561	239	23	e.	e.	PROPN
eurjchem-1561	239	24	;	;	PUNCT
eurjchem-1561	239	25	robb	robb	NOUN
eurjchem-1561	239	26	,	,	PUNCT
eurjchem-1561	239	27	m.	m.	NOUN
eurjchem-1561	239	28	a.	a.	PROPN
eurjchem-1561	239	29	;	;	PUNCT
eurjchem-1561	239	30	cheeseman	cheeseman	PROPN
eurjchem-1561	239	31	,	,	PUNCT
eurjchem-1561	239	32	j.	j.	PROPN
eurjchem-1561	239	33	r.	r.	PROPN
eurjchem-1561	239	34	;	;	PUNCT
eurjchem-1561	239	35	montgomery	montgomery	PROPN
eurjchem-1561	239	36	,	,	PUNCT
eurjchem-1561	239	37	jr	jr	PROPN
eurjchem-1561	239	38	.	.	PROPN
eurjchem-1561	239	39	,	,	PUNCT
eurjchem-1561	239	40	j.	j.	PROPN
eurjchem-1561	239	41	a.	a.	PROPN
eurjchem-1561	239	42	;	;	PUNCT
eurjchem-1561	239	43	vreven	vreven	VERB
eurjchem-1561	239	44	,	,	PUNCT
eurjchem-1561	239	45	t.	t.	PROPN
eurjchem-1561	239	46	;	;	PUNCT
eurjchem-1561	239	47	kudin	kudin	PROPN
eurjchem-1561	239	48	,	,	PUNCT
eurjchem-1561	239	49	k.	k.	PROPN
eurjchem-1561	239	50	n.	n.	PROPN
eurjchem-1561	239	51	;	;	PUNCT
eurjchem-1561	239	52	burant	burant	PROPN
eurjchem-1561	239	53	,	,	PUNCT
eurjchem-1561	239	54	j.	j.	PROPN
eurjchem-1561	239	55	c.	c.	PROPN
eurjchem-1561	239	56	;	;	PUNCT
eurjchem-1561	239	57	millam	millam	PROPN
eurjchem-1561	239	58	,	,	PUNCT
eurjchem-1561	239	59	j.	j.	PROPN
eurjchem-1561	239	60	m.	m.	PROPN
eurjchem-1561	239	61	;	;	PUNCT
eurjchem-1561	239	62	iyengar	iyengar	PROPN
eurjchem-1561	239	63	,	,	PUNCT
eurjchem-1561	239	64	s.	s.	PROPN
eurjchem-1561	239	65	s.	s.	PROPN
eurjchem-1561	239	66	;	;	PUNCT
eurjchem-1561	239	67	tomasi	tomasi	PROPN
eurjchem-1561	239	68	,	,	PUNCT
eurjchem-1561	239	69	j.	j.	PROPN
eurjchem-1561	239	70	;	;	PUNCT
eurjchem-1561	239	71	barone	barone	PROPN
eurjchem-1561	239	72	,	,	PUNCT
eurjchem-1561	239	73	v.	v.	PROPN
eurjchem-1561	239	74	;	;	PUNCT
eurjchem-1561	239	75	mennucci	mennucci	PROPN
eurjchem-1561	239	76	,	,	PUNCT
eurjchem-1561	239	77	b.	b.	PROPN
eurjchem-1561	239	78	;	;	PUNCT
eurjchem-1561	239	79	cossi	cossi	PROPN
eurjchem-1561	239	80	,	,	PUNCT
eurjchem-1561	239	81	m.	m.	NOUN
eurjchem-1561	239	82	;	;	PUNCT
eurjchem-1561	239	83	scalmani	scalmani	PROPN
eurjchem-1561	239	84	,	,	PUNCT
eurjchem-1561	239	85	g.	g.	PROPN
eurjchem-1561	239	86	;	;	PUNCT
eurjchem-1561	239	87	rega	rega	PROPN
eurjchem-1561	239	88	,	,	PUNCT
eurjchem-1561	239	89	n.	n.	NOUN
eurjchem-1561	239	90	;	;	PUNCT
eurjchem-1561	239	91	petersson	petersson	PROPN
eurjchem-1561	239	92	,	,	PUNCT
eurjchem-1561	239	93	g.	g.	PROPN
eurjchem-1561	239	94	a.	a.	PROPN
eurjchem-1561	239	95	;	;	PUNCT
eurjchem-1561	239	96	nakatsuji	nakatsuji	PROPN
eurjchem-1561	239	97	,	,	PUNCT
eurjchem-1561	239	98	h.	h.	PROPN
eurjchem-1561	239	99	;	;	PUNCT
eurjchem-1561	239	100	hada	hada	PROPN
eurjchem-1561	239	101	,	,	PUNCT
eurjchem-1561	239	102	m.	m.	NOUN
eurjchem-1561	239	103	;	;	PUNCT
eurjchem-1561	239	104	ehara	ehara	PROPN
eurjchem-1561	239	105	,	,	PUNCT
eurjchem-1561	239	106	m.	m.	NOUN
eurjchem-1561	239	107	;	;	PUNCT
eurjchem-1561	239	108	toyota	toyota	PROPN
eurjchem-1561	239	109	,	,	PUNCT
eurjchem-1561	239	110	k.	k.	PROPN
eurjchem-1561	239	111	;	;	PUNCT
eurjchem-1561	239	112	fukuda	fukuda	PROPN
eurjchem-1561	239	113	,	,	PUNCT
eurjchem-1561	239	114	r.	r.	PROPN
eurjchem-1561	239	115	;	;	PUNCT
eurjchem-1561	239	116	hasegawa	hasegawa	PROPN
eurjchem-1561	239	117	,	,	PUNCT
eurjchem-1561	239	118	j.	j.	PROPN
eurjchem-1561	239	119	;	;	PUNCT
eurjchem-1561	239	120	ishida	ishida	PROPN
eurjchem-1561	239	121	,	,	PUNCT
eurjchem-1561	239	122	m.	m.	NOUN
eurjchem-1561	239	123	;	;	PUNCT
eurjchem-1561	239	124	nakajima	nakajima	PROPN
eurjchem-1561	239	125	,	,	PUNCT
eurjchem-1561	239	126	t.	t.	PROPN
eurjchem-1561	239	127	;	;	PUNCT
eurjchem-1561	239	128	honda	honda	NOUN
eurjchem-1561	239	129	,	,	PUNCT
eurjchem-1561	239	130	y.	y.	PROPN
eurjchem-1561	239	131	;	;	PUNCT
eurjchem-1561	239	132	kitao	kitao	PROPN
eurjchem-1561	239	133	,	,	PUNCT
eurjchem-1561	239	134	o.	o.	PROPN
eurjchem-1561	239	135	;	;	PUNCT
eurjchem-1561	239	136	nakai	nakai	PROPN
eurjchem-1561	239	137	,	,	PUNCT
eurjchem-1561	239	138	h.	h.	PROPN
eurjchem-1561	239	139	;	;	PUNCT
eurjchem-1561	239	140	klene	klene	PROPN
eurjchem-1561	239	141	,	,	PUNCT
eurjchem-1561	239	142	m.	m.	NOUN
eurjchem-1561	239	143	;	;	PUNCT
eurjchem-1561	239	144	li	li	PROPN
eurjchem-1561	239	145	,	,	PUNCT
eurjchem-1561	239	146	x.	x.	PROPN
eurjchem-1561	239	147	;	;	PUNCT
eurjchem-1561	239	148	knox	knox	PROPN
eurjchem-1561	239	149	,	,	PUNCT
eurjchem-1561	239	150	j.	j.	PROPN
eurjchem-1561	239	151	e.	e.	PROPN
eurjchem-1561	239	152	;	;	PUNCT
eurjchem-1561	239	153	p.	p.	PROPN
eurjchem-1561	239	154	hratchian	hratchian	PROPN
eurjchem-1561	239	155	,	,	PUNCT
eurjchem-1561	239	156	h.	h.	PROPN
eurjchem-1561	239	157	;	;	PUNCT
eurjchem-1561	239	158	cross	cross	PROPN
eurjchem-1561	239	159	,	,	PUNCT
eurjchem-1561	239	160	j.	j.	PROPN
eurjchem-1561	239	161	b.	b.	PROPN
eurjchem-1561	239	162	;	;	PUNCT
eurjchem-1561	239	163	adamo	adamo	PROPN
eurjchem-1561	239	164	,	,	PUNCT
eurjchem-1561	239	165	c.	c.	PROPN
eurjchem-1561	239	166	;	;	PUNCT
eurjchem-1561	239	167	jaramillo	jaramillo	PROPN
eurjchem-1561	239	168	,	,	PUNCT
eurjchem-1561	239	169	j.	j.	PROPN
eurjchem-1561	239	170	;	;	PUNCT
eurjchem-1561	239	171	gomperts	gomperts	PROPN
eurjchem-1561	239	172	,	,	PUNCT
eurjchem-1561	239	173	r.	r.	PROPN
eurjchem-1561	239	174	;	;	PUNCT
eurjchem-1561	239	175	stratmann	stratmann	PROPN
eurjchem-1561	239	176	,	,	PUNCT
eurjchem-1561	239	177	r.	r.	PROPN
eurjchem-1561	239	178	e.	e.	PROPN
eurjchem-1561	239	179	;	;	PUNCT
eurjchem-1561	239	180	yazyev	yazyev	PROPN
eurjchem-1561	239	181	,	,	PUNCT
eurjchem-1561	239	182	o.	o.	PROPN
eurjchem-1561	239	183	;	;	PUNCT
eurjchem-1561	239	184	austin	austin	PROPN
eurjchem-1561	239	185	,	,	PUNCT
eurjchem-1561	239	186	a.	a.	PROPN
eurjchem-1561	239	187	j.	j.	PROPN
eurjchem-1561	239	188	;	;	PUNCT
eurjchem-1561	239	189	cammi	cammi	PROPN
eurjchem-1561	239	190	,	,	PUNCT
eurjchem-1561	239	191	r.	r.	PROPN
eurjchem-1561	239	192	;	;	PUNCT
eurjchem-1561	239	193	pomelli	pomelli	PROPN
eurjchem-1561	239	194	,	,	PUNCT
eurjchem-1561	239	195	c.	c.	NOUN
eurjchem-1561	239	196	;	;	PUNCT
eurjchem-1561	239	197	ochterski	ochterski	PROPN
eurjchem-1561	239	198	,	,	PUNCT
eurjchem-1561	239	199	j.	j.	PROPN
eurjchem-1561	239	200	w.	w.	PROPN
eurjchem-1561	239	201	;	;	PUNCT
eurjchem-1561	239	202	ayala	ayala	PROPN
eurjchem-1561	239	203	,	,	PUNCT
eurjchem-1561	239	204	p.	p.	PROPN
eurjchem-1561	239	205	y.	y.	PROPN
eurjchem-1561	239	206	;	;	PUNCT
eurjchem-1561	239	207	morokuma	morokuma	PROPN
eurjchem-1561	239	208	,	,	PUNCT
eurjchem-1561	239	209	k.	k.	PROPN
eurjchem-1561	239	210	;	;	PUNCT
eurjchem-1561	239	211	voth	voth	PROPN
eurjchem-1561	239	212	,	,	PUNCT
eurjchem-1561	239	213	g.	g.	PROPN
eurjchem-1561	239	214	a.	a.	PROPN
eurjchem-1561	239	215	;	;	PUNCT
eurjchem-1561	239	216	salvador	salvador	PROPN
eurjchem-1561	239	217	,	,	PUNCT
eurjchem-1561	239	218	p.	p.	PROPN
eurjchem-1561	239	219	;	;	PUNCT
eurjchem-1561	239	220	dannenberg	dannenberg	PROPN
eurjchem-1561	239	221	,	,	PUNCT
eurjchem-1561	239	222	j.	j.	PROPN
eurjchem-1561	239	223	j.	j.	PROPN
eurjchem-1561	239	224	;	;	PUNCT
eurjchem-1561	239	225	zakrzewski	zakrzewski	PROPN
eurjchem-1561	239	226	,	,	PUNCT
eurjchem-1561	239	227	v.	v.	PROPN
eurjchem-1561	239	228	g.	g.	PROPN
eurjchem-1561	239	229	;	;	PUNCT
eurjchem-1561	239	230	dapprich	dapprich	PROPN
eurjchem-1561	239	231	,	,	PUNCT
eurjchem-1561	239	232	s.	s.	PROPN
eurjchem-1561	239	233	;	;	PUNCT
eurjchem-1561	239	234	daniels	daniels	PROPN
eurjchem-1561	239	235	,	,	PUNCT
eurjchem-1561	239	236	a.	a.	PROPN
eurjchem-1561	239	237	d.	d.	PROPN
eurjchem-1561	239	238	;	;	PUNCT
eurjchem-1561	239	239	strain	strain	NOUN
eurjchem-1561	239	240	,	,	PUNCT
eurjchem-1561	239	241	m.	m.	NOUN
eurjchem-1561	239	242	c.	c.	PROPN
eurjchem-1561	239	243	;	;	PUNCT
eurjchem-1561	239	244	farkas	farkas	PROPN
eurjchem-1561	239	245	,	,	PUNCT
eurjchem-1561	239	246	o.	o.	PROPN
eurjchem-1561	239	247	;	;	PUNCT
eurjchem-1561	239	248	malick	malick	PROPN
eurjchem-1561	239	249	,	,	PUNCT
eurjchem-1561	239	250	d.	d.	PROPN
eurjchem-1561	239	251	k.	k.	PROPN
eurjchem-1561	239	252	;	;	PUNCT
eurjchem-1561	239	253	rabuck	rabuck	VERB
eurjchem-1561	239	254	,	,	PUNCT
eurjchem-1561	239	255	a.	a.	PROPN
eurjchem-1561	239	256	d.	d.	PROPN
eurjchem-1561	239	257	;	;	PUNCT
eurjchem-1561	239	258	raghavachari	raghavachari	PROPN
eurjchem-1561	239	259	,	,	PUNCT
eurjchem-1561	239	260	k.	k.	PROPN
eurjchem-1561	239	261	;	;	PUNCT
eurjchem-1561	239	262	foresman	foresman	PROPN
eurjchem-1561	239	263	,	,	PUNCT
eurjchem-1561	239	264	j.	j.	PROPN
eurjchem-1561	239	265	b.	b.	PROPN
eurjchem-1561	239	266	;	;	PUNCT
eurjchem-1561	239	267	ortiz	ortiz	PROPN
eurjchem-1561	239	268	,	,	PUNCT
eurjchem-1561	239	269	j.	j.	PROPN
eurjchem-1561	239	270	v.	v.	PROPN
eurjchem-1561	239	271	;	;	PUNCT
eurjchem-1561	239	272	cui	cui	PROPN
eurjchem-1561	239	273	,	,	PUNCT
eurjchem-1561	239	274	q.	q.	PROPN
eurjchem-1561	239	275	;	;	PUNCT
eurjchem-1561	239	276	baboul	baboul	ADJ
eurjchem-1561	239	277	,	,	PUNCT
eurjchem-1561	239	278	a.	a.	NOUN
eurjchem-1561	239	279	g.	g.	PROPN
eurjchem-1561	239	280	;	;	PUNCT
eurjchem-1561	239	281	clifford	clifford	PROPN
eurjchem-1561	239	282	,	,	PUNCT
eurjchem-1561	239	283	s.	s.	PROPN
eurjchem-1561	239	284	;	;	PUNCT
eurjchem-1561	239	285	cioslowski	cioslowski	PROPN
eurjchem-1561	239	286	,	,	PUNCT
eurjchem-1561	239	287	j.	j.	PROPN
eurjchem-1561	239	288	;	;	PUNCT
eurjchem-1561	239	289	stefanov	stefanov	PROPN
eurjchem-1561	239	290	,	,	PUNCT
eurjchem-1561	239	291	b.	b.	PROPN
eurjchem-1561	239	292	b.	b.	PROPN
eurjchem-1561	239	293	;	;	PUNCT
eurjchem-1561	239	294	liu	liu	PROPN
eurjchem-1561	239	295	,	,	PUNCT
eurjchem-1561	239	296	g.	g.	PROPN
eurjchem-1561	239	297	;	;	PUNCT
eurjchem-1561	239	298	liashenko	liashenko	PROPN
eurjchem-1561	239	299	,	,	PUNCT
eurjchem-1561	239	300	a.	a.	NOUN
eurjchem-1561	239	301	;	;	PUNCT
eurjchem-1561	239	302	piskorz	piskorz	PROPN
eurjchem-1561	239	303	,	,	PUNCT
eurjchem-1561	239	304	p.	p.	NOUN
eurjchem-1561	239	305	;	;	PUNCT
eurjchem-1561	239	306	komaromi	komaromi	NOUN
eurjchem-1561	239	307	,	,	PUNCT
eurjchem-1561	239	308	i.	i.	NOUN
eurjchem-1561	239	309	;	;	PUNCT
eurjchem-1561	239	310	martin	martin	PROPN
eurjchem-1561	239	311	,	,	PUNCT
eurjchem-1561	239	312	r.	r.	PROPN
eurjchem-1561	239	313	l.	l.	PROPN
eurjchem-1561	239	314	;	;	PUNCT
eurjchem-1561	239	315	fox	fox	PROPN
eurjchem-1561	239	316	,	,	PUNCT
eurjchem-1561	239	317	d.	d.	PROPN
eurjchem-1561	239	318	j.	j.	PROPN
eurjchem-1561	239	319	;	;	PUNCT
eurjchem-1561	239	320	keith	keith	PROPN
eurjchem-1561	239	321	,	,	PUNCT
eurjchem-1561	239	322	t.	t.	PROPN
eurjchem-1561	239	323	;	;	PUNCT
eurjchem-1561	239	324	al‐laham	al‐laham	PROPN
eurjchem-1561	239	325	,	,	PUNCT
eurjchem-1561	239	326	m.	m.	NOUN
eurjchem-1561	239	327	a.	a.	PROPN
eurjchem-1561	239	328	;	;	PUNCT
eurjchem-1561	240	1	peng	peng	PROPN
eurjchem-1561	240	2	,	,	PUNCT
eurjchem-1561	240	3	c.	c.	PROPN
eurjchem-1561	240	4	y.	y.	PROPN
eurjchem-1561	240	5	;	;	PUNCT
eurjchem-1561	240	6	nanayakkara	nanayakkara	PROPN
eurjchem-1561	240	7	,	,	PUNCT
eurjchem-1561	240	8	a.	a.	NOUN
eurjchem-1561	240	9	;	;	PUNCT
eurjchem-1561	240	10	challacombe	challacombe	ADJ
eurjchem-1561	240	11	,	,	PUNCT
eurjchem-1561	240	12	m.	m.	NOUN
eurjchem-1561	240	13	;	;	PUNCT
eurjchem-1561	240	14	gill	gill	PROPN
eurjchem-1561	240	15	,	,	PUNCT
eurjchem-1561	240	16	p.	p.	PROPN
eurjchem-1561	240	17	m.	m.	PROPN
eurjchem-1561	240	18	w.	w.	PROPN
eurjchem-1561	240	19	;	;	PUNCT
eurjchem-1561	240	20	johnson	johnson	PROPN
eurjchem-1561	240	21	,	,	PUNCT
eurjchem-1561	240	22	b.	b.	PROPN
eurjchem-1561	240	23	;	;	PUNCT
eurjchem-1561	240	24	chen	chen	PROPN
eurjchem-1561	240	25	,	,	PUNCT
eurjchem-1561	240	26	w.	w.	PROPN
eurjchem-1561	240	27	;	;	PUNCT
eurjchem-1561	240	28	wong	wong	PROPN
eurjchem-1561	240	29	,	,	PUNCT
eurjchem-1561	240	30	m.	m.	PROPN
eurjchem-1561	240	31	w.	w.	PROPN
eurjchem-1561	240	32	;	;	PUNCT
eurjchem-1561	240	33	gonzalez	gonzalez	PROPN
eurjchem-1561	240	34	,	,	PUNCT
eurjchem-1561	240	35	c.	c.	PROPN
eurjchem-1561	240	36	;	;	PUNCT
eurjchem-1561	240	37	pople	pople	PROPN
eurjchem-1561	240	38	,	,	PUNCT
eurjchem-1561	240	39	j.	j.	PROPN
eurjchem-1561	240	40	a.	a.	PROPN
eurjchem-1561	240	41	;	;	PUNCT
eurjchem-1561	240	42	gaussian	gaussian	PROPN
eurjchem-1561	240	43	,	,	PUNCT
eurjchem-1561	240	44	inc	inc	PROPN
eurjchem-1561	240	45	.	.	PROPN
eurjchem-1561	240	46	pittsburgh	pittsburgh	PROPN
eurjchem-1561	240	47	,	,	PUNCT
eurjchem-1561	240	48	pa	pa	PROPN
eurjchem-1561	240	49	,	,	PUNCT
eurjchem-1561	240	50	2003	2003	NUM
eurjchem-1561	240	51	.	.	PUNCT
eurjchem-1561	241	1	[	[	X
eurjchem-1561	241	2	28	28	NUM
eurjchem-1561	241	3	]	]	PUNCT
eurjchem-1561	241	4	.	.	PUNCT
eurjchem-1561	242	1	bischof	bischof	PROPN
eurjchem-1561	242	2	,	,	PUNCT
eurjchem-1561	242	3	p.	p.	PROPN
eurjchem-1561	242	4	heidelberg	heidelberg	PROPN
eurjchem-1561	242	5	,	,	PUNCT
eurjchem-1561	242	6	private	private	ADJ
eurjchem-1561	242	7	communication	communication	NOUN
eurjchem-1561	242	8	.	.	PUNCT