id	sid	tid	token	lemma	pos
eurjchem-1706	1	1	td	td	ADJ
eurjchem-1706	1	2	-	-	PUNCT
eurjchem-1706	1	3	dft	dft	NOUN
eurjchem-1706	1	4	calculations	calculation	NOUN
eurjchem-1706	1	5	,	,	PUNCT
eurjchem-1706	1	6	electronic	electronic	ADJ
eurjchem-1706	1	7	structure	structure	NOUN
eurjchem-1706	1	8	,	,	PUNCT
eurjchem-1706	1	9	natural	natural	ADJ
eurjchem-1706	1	10	bond	bond	NOUN
eurjchem-1706	1	11	orbital	orbital	ADJ
eurjchem-1706	1	12	analysis	analysis	NOUN
eurjchem-1706	1	13	,	,	PUNCT
eurjchem-1706	1	14	nonlinear	nonlinear	ADJ
eurjchem-1706	1	15	optical	optical	ADJ
eurjchem-1706	1	16	properties	property	NOUN
eurjchem-1706	1	17	electronic	electronic	ADJ
eurjchem-1706	1	18	absorption	absorption	NOUN
eurjchem-1706	1	19	spectra	spectra	NOUN
eurjchem-1706	1	20	and	and	CCONJ
eurjchem-1706	1	21	antimicrobial	antimicrobial	ADJ
eurjchem-1706	1	22	activity	activity	NOUN
eurjchem-1706	1	23	application	application	NOUN
eurjchem-1706	1	24	of	of	ADP
eurjchem-1706	1	25	new	new	ADJ
eurjchem-1706	1	26	bis	bis	ADJ
eurjchem-1706	1	27	-	-	ADJ
eurjchem-1706	1	28	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	1	29	/	/	SYM
eurjchem-1706	1	30	pyrazole	pyrazole	NOUN
eurjchem-1706	1	31	derivatives	derivative	NOUN
eurjchem-1706	1	32	european	european	PROPN
eurjchem-1706	1	33	journal	journal	PROPN
eurjchem-1706	1	34	of	of	ADP
eurjchem-1706	1	35	chemistry	chemistry	NOUN
eurjchem-1706	1	36	9	9	NUM
eurjchem-1706	1	37	(	(	PUNCT
eurjchem-1706	1	38	4	4	NUM
eurjchem-1706	1	39	)	)	PUNCT
eurjchem-1706	1	40	(	(	PUNCT
eurjchem-1706	1	41	2018	2018	NUM
eurjchem-1706	1	42	)	)	PUNCT
eurjchem-1706	1	43	287	287	NUM
eurjchem-1706	1	44	-	-	SYM
eurjchem-1706	1	45	302	302	NUM
eurjchem-1706	1	46	european	european	ADJ
eurjchem-1706	1	47	journal	journal	PROPN
eurjchem-1706	1	48	of	of	ADP
eurjchem-1706	1	49	chemistry	chemistry	NOUN
eurjchem-1706	1	50	view	view	NOUN
eurjchem-1706	1	51	journal	journal	PROPN
eurjchem-1706	1	52	online	online	PROPN
eurjchem-1706	1	53	view	view	NOUN
eurjchem-1706	1	54	article	article	NOUN
eurjchem-1706	1	55	online	online	ADJ
eurjchem-1706	1	56	td	td	PROPN
eurjchem-1706	1	57	-	-	PUNCT
eurjchem-1706	1	58	dft	dft	NOUN
eurjchem-1706	1	59	calculations	calculation	NOUN
eurjchem-1706	1	60	,	,	PUNCT
eurjchem-1706	1	61	electronic	electronic	ADJ
eurjchem-1706	1	62	structure	structure	NOUN
eurjchem-1706	1	63	,	,	PUNCT
eurjchem-1706	1	64	natural	natural	ADJ
eurjchem-1706	1	65	bond	bond	NOUN
eurjchem-1706	1	66	orbital	orbital	ADJ
eurjchem-1706	1	67	analysis	analysis	NOUN
eurjchem-1706	1	68	,	,	PUNCT
eurjchem-1706	1	69	nonlinear	nonlinear	ADJ
eurjchem-1706	1	70	optical	optical	ADJ
eurjchem-1706	1	71	properties	property	NOUN
eurjchem-1706	1	72	electronic	electronic	ADJ
eurjchem-1706	1	73	absorption	absorption	NOUN
eurjchem-1706	1	74	spectra	spectra	NOUN
eurjchem-1706	1	75	and	and	CCONJ
eurjchem-1706	1	76	antimicrobial	antimicrobial	ADJ
eurjchem-1706	1	77	activity	activity	NOUN
eurjchem-1706	1	78	application	application	NOUN
eurjchem-1706	1	79	of	of	ADP
eurjchem-1706	1	80	new	new	ADJ
eurjchem-1706	1	81	bis	bis	ADJ
eurjchem-1706	1	82	-	-	ADJ
eurjchem-1706	1	83	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	1	84	/	/	SYM
eurjchem-1706	1	85	pyrazole	pyrazole	NOUN
eurjchem-1706	1	86	derivatives	derivative	NOUN
eurjchem-1706	1	87	shimaa	shimaa	VERB
eurjchem-1706	1	88	abdel	abdel	PROPN
eurjchem-1706	1	89	halim	halim	PROPN
eurjchem-1706	1	90	department	department	PROPN
eurjchem-1706	1	91	of	of	ADP
eurjchem-1706	1	92	chemistry	chemistry	NOUN
eurjchem-1706	1	93	,	,	PUNCT
eurjchem-1706	1	94	faculty	faculty	NOUN
eurjchem-1706	1	95	of	of	ADP
eurjchem-1706	1	96	education	education	NOUN
eurjchem-1706	1	97	,	,	PUNCT
eurjchem-1706	1	98	ain	ain	PROPN
eurjchem-1706	1	99	shams	shams	PROPN
eurjchem-1706	1	100	university	university	PROPN
eurjchem-1706	1	101	,	,	PUNCT
eurjchem-1706	1	102	roxy	roxy	PROPN
eurjchem-1706	1	103	11711	11711	NUM
eurjchem-1706	1	104	,	,	PUNCT
eurjchem-1706	1	105	cairo	cairo	PROPN
eurjchem-1706	1	106	,	,	PUNCT
eurjchem-1706	1	107	egypt	egypt	PROPN
eurjchem-1706	1	108	shimaaquantum@ymail.com	shimaaquantum@ymail.com	PROPN
eurjchem-1706	2	1	(	(	PUNCT
eurjchem-1706	2	2	s.a.h	s.a.h	PROPN
eurjchem-1706	2	3	.	.	PUNCT
eurjchem-1706	2	4	)	)	PUNCT
eurjchem-1706	3	1	*	*	PUNCT
eurjchem-1706	3	2	corresponding	correspond	VERB
eurjchem-1706	3	3	author	author	NOUN
eurjchem-1706	3	4	at	at	ADP
eurjchem-1706	3	5	:	:	PUNCT
eurjchem-1706	3	6	department	department	NOUN
eurjchem-1706	3	7	of	of	ADP
eurjchem-1706	3	8	chemistry	chemistry	NOUN
eurjchem-1706	3	9	,	,	PUNCT
eurjchem-1706	3	10	faculty	faculty	NOUN
eurjchem-1706	3	11	of	of	ADP
eurjchem-1706	3	12	education	education	NOUN
eurjchem-1706	3	13	,	,	PUNCT
eurjchem-1706	3	14	ain	ain	PROPN
eurjchem-1706	3	15	shams	shams	PROPN
eurjchem-1706	3	16	university	university	PROPN
eurjchem-1706	3	17	,	,	PUNCT
eurjchem-1706	3	18	roxy	roxy	PROPN
eurjchem-1706	3	19	11711	11711	NUM
eurjchem-1706	3	20	,	,	PUNCT
eurjchem-1706	3	21	cairo	cairo	PROPN
eurjchem-1706	3	22	,	,	PUNCT
eurjchem-1706	3	23	egypt	egypt	PROPN
eurjchem-1706	3	24	.	.	PUNCT
eurjchem-1706	4	1	tel	tel	ADP
eurjchem-1706	4	2	:	:	PUNCT
eurjchem-1706	4	3	+20.10.90306455	+20.10.90306455	NUM
eurjchem-1706	4	4	fax	fax	NOUN
eurjchem-1706	4	5	:	:	PUNCT
eurjchem-1706	4	6	+20.11575.22581243	+20.11575.22581243	NOUN
eurjchem-1706	4	7	e	e	NOUN
eurjchem-1706	4	8	-	-	NOUN
eurjchem-1706	4	9	mail	mail	NOUN
eurjchem-1706	4	10	:	:	PUNCT
eurjchem-1706	5	1	shimaaquantum@ymail.com	shimaaquantum@ymail.com	X
eurjchem-1706	5	2	(	(	PUNCT
eurjchem-1706	5	3	s.a	s.a	PROPN
eurjchem-1706	5	4	.	.	PROPN
eurjchem-1706	5	5	halim	halim	PROPN
eurjchem-1706	5	6	)	)	PUNCT
eurjchem-1706	5	7	.	.	PUNCT
eurjchem-1706	6	1	10.5155	10.5155	NUM
eurjchem-1706	6	2	/	/	SYM
eurjchem-1706	6	3	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	6	4	-	-	PUNCT
eurjchem-1706	6	5	302.1706	302.1706	NUM
eurjchem-1706	6	6	received	receive	VERB
eurjchem-1706	6	7	:	:	PUNCT
eurjchem-1706	6	8	06	06	NUM
eurjchem-1706	6	9	april	april	PROPN
eurjchem-1706	6	10	2018	2018	NUM
eurjchem-1706	6	11	received	receive	VERB
eurjchem-1706	6	12	in	in	ADP
eurjchem-1706	6	13	revised	revise	VERB
eurjchem-1706	6	14	form	form	NOUN
eurjchem-1706	6	15	:	:	PUNCT
eurjchem-1706	6	16	09	09	NUM
eurjchem-1706	6	17	june	june	PROPN
eurjchem-1706	6	18	2018	2018	NUM
eurjchem-1706	6	19	accepted	accept	VERB
eurjchem-1706	6	20	:	:	PUNCT
eurjchem-1706	6	21	11	11	NUM
eurjchem-1706	6	22	june	june	PROPN
eurjchem-1706	6	23	2018	2018	NUM
eurjchem-1706	6	24	published	publish	VERB
eurjchem-1706	6	25	online	online	ADV
eurjchem-1706	6	26	:	:	PUNCT
eurjchem-1706	6	27	31	31	NUM
eurjchem-1706	6	28	december	december	PROPN
eurjchem-1706	6	29	2018	2018	NUM
eurjchem-1706	6	30	printed	print	VERB
eurjchem-1706	6	31	:	:	PUNCT
eurjchem-1706	6	32	31	31	NUM
eurjchem-1706	6	33	december	december	PROPN
eurjchem-1706	6	34	2018	2018	NUM
eurjchem-1706	6	35	a	a	DET
eurjchem-1706	6	36	new	new	ADJ
eurjchem-1706	6	37	bis	bis	ADJ
eurjchem-1706	6	38	-	-	ADJ
eurjchem-1706	6	39	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	6	40	/	/	SYM
eurjchem-1706	6	41	pyrazole	pyrazole	NOUN
eurjchem-1706	6	42	compound	compound	NOUN
eurjchem-1706	6	43	and	and	CCONJ
eurjchem-1706	6	44	some	some	PRON
eurjchem-1706	6	45	of	of	ADP
eurjchem-1706	6	46	its	its	PRON
eurjchem-1706	6	47	derivatives	derivative	NOUN
eurjchem-1706	6	48	are	be	AUX
eurjchem-1706	6	49	characterized	characterize	VERB
eurjchem-1706	6	50	in	in	ADP
eurjchem-1706	6	51	terms	term	NOUN
eurjchem-1706	6	52	of	of	ADP
eurjchem-1706	6	53	several	several	ADJ
eurjchem-1706	6	54	theoretical	theoretical	ADJ
eurjchem-1706	6	55	parameters	parameter	NOUN
eurjchem-1706	6	56	such	such	ADJ
eurjchem-1706	6	57	as	as	ADP
eurjchem-1706	6	58	density	density	NOUN
eurjchem-1706	6	59	of	of	ADP
eurjchem-1706	6	60	states	state	NOUN
eurjchem-1706	6	61	(	(	PUNCT
eurjchem-1706	6	62	dos	dos	PROPN
eurjchem-1706	6	63	)	)	PUNCT
eurjchem-1706	6	64	,	,	PUNCT
eurjchem-1706	6	65	molecular	molecular	ADJ
eurjchem-1706	6	66	electrostatic	electrostatic	ADJ
eurjchem-1706	6	67	potentials	potential	NOUN
eurjchem-1706	6	68	(	(	PUNCT
eurjchem-1706	6	69	meps	mep	NOUN
eurjchem-1706	6	70	)	)	PUNCT
eurjchem-1706	6	71	,	,	PUNCT
eurjchem-1706	6	72	non	non	ADJ
eurjchem-1706	6	73	-	-	ADJ
eurjchem-1706	6	74	linear	linear	ADJ
eurjchem-1706	6	75	optical	optical	ADJ
eurjchem-1706	6	76	(	(	PUNCT
eurjchem-1706	6	77	nlo	nlo	PROPN
eurjchem-1706	6	78	)	)	PUNCT
eurjchem-1706	6	79	properties	property	NOUN
eurjchem-1706	6	80	and	and	CCONJ
eurjchem-1706	6	81	electrophilicity	electrophilicity	NOUN
eurjchem-1706	6	82	.	.	PUNCT
eurjchem-1706	7	1	the	the	DET
eurjchem-1706	7	2	electronic	electronic	ADJ
eurjchem-1706	7	3	structure	structure	NOUN
eurjchem-1706	7	4	and	and	CCONJ
eurjchem-1706	7	5	nonlinear	nonlinear	ADJ
eurjchem-1706	7	6	optical	optical	ADJ
eurjchem-1706	7	7	properties	property	NOUN
eurjchem-1706	7	8	of	of	ADP
eurjchem-1706	7	9	the	the	DET
eurjchem-1706	7	10	studied	study	VERB
eurjchem-1706	7	11	compounds	compound	NOUN
eurjchem-1706	7	12	1	1	NUM
eurjchem-1706	7	13	-	-	SYM
eurjchem-1706	7	14	5	5	NUM
eurjchem-1706	7	15	are	be	AUX
eurjchem-1706	7	16	investigated	investigate	VERB
eurjchem-1706	7	17	theoretically	theoretically	ADV
eurjchem-1706	7	18	at	at	ADP
eurjchem-1706	7	19	the	the	DET
eurjchem-1706	7	20	dft	dft	PROPN
eurjchem-1706	7	21	-	-	PUNCT
eurjchem-1706	7	22	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	7	23	-	-	NOUN
eurjchem-1706	7	24	311g(d	311g(d	NUM
eurjchem-1706	7	25	,	,	PUNCT
eurjchem-1706	7	26	p	p	NOUN
eurjchem-1706	7	27	)	)	PUNCT
eurjchem-1706	7	28	level	level	NOUN
eurjchem-1706	7	29	of	of	ADP
eurjchem-1706	7	30	theory	theory	NOUN
eurjchem-1706	7	31	.	.	PUNCT
eurjchem-1706	8	1	the	the	DET
eurjchem-1706	8	2	effect	effect	NOUN
eurjchem-1706	8	3	of	of	ADP
eurjchem-1706	8	4	substituents	substituent	NOUN
eurjchem-1706	8	5	of	of	ADP
eurjchem-1706	8	6	different	different	ADJ
eurjchem-1706	8	7	strengths	strength	NOUN
eurjchem-1706	8	8	on	on	ADP
eurjchem-1706	8	9	the	the	DET
eurjchem-1706	8	10	geometry	geometry	NOUN
eurjchem-1706	8	11	and	and	CCONJ
eurjchem-1706	8	12	energetic	energetic	ADJ
eurjchem-1706	8	13	are	be	AUX
eurjchem-1706	8	14	analyzed	analyze	VERB
eurjchem-1706	8	15	and	and	CCONJ
eurjchem-1706	8	16	discussed	discuss	VERB
eurjchem-1706	8	17	.	.	PUNCT
eurjchem-1706	9	1	the	the	DET
eurjchem-1706	9	2	static	static	ADJ
eurjchem-1706	9	3	dipole	dipole	NOUN
eurjchem-1706	9	4	moment	moment	NOUN
eurjchem-1706	9	5	(	(	PUNCT
eurjchem-1706	9	6	µ	µ	NOUN
eurjchem-1706	9	7	)	)	PUNCT
eurjchem-1706	9	8	,	,	PUNCT
eurjchem-1706	9	9	polarizability	polarizability	NOUN
eurjchem-1706	9	10	(	(	PUNCT
eurjchem-1706	9	11	α	α	NOUN
eurjchem-1706	9	12	)	)	PUNCT
eurjchem-1706	9	13	,	,	PUNCT
eurjchem-1706	9	14	anisotropy	anisotropy	VERB
eurjchem-1706	9	15	polarizability	polarizability	NOUN
eurjchem-1706	9	16	(	(	PUNCT
eurjchem-1706	9	17	δα	δα	NOUN
eurjchem-1706	9	18	)	)	PUNCT
eurjchem-1706	9	19	,	,	PUNCT
eurjchem-1706	9	20	and	and	CCONJ
eurjchem-1706	9	21	first	first	ADJ
eurjchem-1706	9	22	order	order	NOUN
eurjchem-1706	9	23	hyperpolarizability	hyperpolarizability	NOUN
eurjchem-1706	9	24	(	(	PUNCT
eurjchem-1706	9	25	βtot	βtot	NOUN
eurjchem-1706	9	26	)	)	PUNCT
eurjchem-1706	9	27	,	,	PUNCT
eurjchem-1706	9	28	are	be	AUX
eurjchem-1706	9	29	parameters	parameter	NOUN
eurjchem-1706	9	30	for	for	ADP
eurjchem-1706	9	31	nlo	nlo	PROPN
eurjchem-1706	9	32	of	of	ADP
eurjchem-1706	9	33	the	the	DET
eurjchem-1706	9	34	studied	study	VERB
eurjchem-1706	9	35	compounds	compound	NOUN
eurjchem-1706	9	36	have	have	AUX
eurjchem-1706	9	37	been	be	AUX
eurjchem-1706	9	38	calculated	calculate	VERB
eurjchem-1706	9	39	at	at	ADP
eurjchem-1706	9	40	the	the	DET
eurjchem-1706	9	41	same	same	ADJ
eurjchem-1706	9	42	level	level	NOUN
eurjchem-1706	9	43	of	of	ADP
eurjchem-1706	9	44	theory	theory	NOUN
eurjchem-1706	9	45	and	and	CCONJ
eurjchem-1706	9	46	compared	compare	VERB
eurjchem-1706	9	47	with	with	ADP
eurjchem-1706	9	48	the	the	DET
eurjchem-1706	9	49	prototype	prototype	NOUN
eurjchem-1706	9	50	paranitro	paranitro	NOUN
eurjchem-1706	9	51	-	-	PUNCT
eurjchem-1706	9	52	aniline	aniline	NOUN
eurjchem-1706	9	53	(	(	PUNCT
eurjchem-1706	9	54	pna	pna	NOUN
eurjchem-1706	9	55	)	)	PUNCT
eurjchem-1706	9	56	.	.	PUNCT
eurjchem-1706	10	1	the	the	DET
eurjchem-1706	10	2	electronic	electronic	ADJ
eurjchem-1706	10	3	absorption	absorption	NOUN
eurjchem-1706	10	4	spectra	spectra	NOUN
eurjchem-1706	10	5	of	of	ADP
eurjchem-1706	10	6	the	the	DET
eurjchem-1706	10	7	studied	study	VERB
eurjchem-1706	10	8	compounds	compound	NOUN
eurjchem-1706	10	9	are	be	AUX
eurjchem-1706	10	10	recorded	record	VERB
eurjchem-1706	10	11	in	in	ADP
eurjchem-1706	10	12	the	the	DET
eurjchem-1706	10	13	uv	uv	NOUN
eurjchem-1706	10	14	-	-	PUNCT
eurjchem-1706	10	15	vis	vis	X
eurjchem-1706	10	16	region	region	NOUN
eurjchem-1706	10	17	,	,	PUNCT
eurjchem-1706	10	18	in	in	ADP
eurjchem-1706	10	19	both	both	CCONJ
eurjchem-1706	10	20	ethanol	ethanol	NOUN
eurjchem-1706	10	21	and	and	CCONJ
eurjchem-1706	10	22	dioxane	dioxane	NOUN
eurjchem-1706	10	23	solvents	solvent	NOUN
eurjchem-1706	10	24	.	.	PUNCT
eurjchem-1706	11	1	the	the	DET
eurjchem-1706	11	2	theoretical	theoretical	ADJ
eurjchem-1706	11	3	spectra	spectra	NOUN
eurjchem-1706	11	4	computed	compute	VERB
eurjchem-1706	11	5	at	at	ADP
eurjchem-1706	11	6	a	a	DET
eurjchem-1706	11	7	new	new	ADJ
eurjchem-1706	11	8	hybrid	hybrid	ADJ
eurjchem-1706	11	9	exchange	exchange	NOUN
eurjchem-1706	11	10	-	-	PUNCT
eurjchem-1706	11	11	correlation	correlation	NOUN
eurjchem-1706	11	12	functional	functional	ADJ
eurjchem-1706	11	13	using	use	VERB
eurjchem-1706	11	14	the	the	DET
eurjchem-1706	11	15	coulomb	coulomb	NOUN
eurjchem-1706	11	16	-	-	PUNCT
eurjchem-1706	11	17	attenuating	attenuate	VERB
eurjchem-1706	11	18	method	method	NOUN
eurjchem-1706	11	19	(	(	PUNCT
eurjchem-1706	11	20	cam	cam	NOUN
eurjchem-1706	11	21	-	-	PUNCT
eurjchem-1706	11	22	b3lyp	b3lyp	NOUN
eurjchem-1706	11	23	)	)	PUNCT
eurjchem-1706	11	24	at	at	ADP
eurjchem-1706	11	25	the	the	DET
eurjchem-1706	11	26	6	6	NUM
eurjchem-1706	11	27	-	-	SYM
eurjchem-1706	11	28	311g(d	311g(d	NUM
eurjchem-1706	11	29	,	,	PUNCT
eurjchem-1706	11	30	p	p	NOUN
eurjchem-1706	11	31	)	)	PUNCT
eurjchem-1706	11	32	bases	basis	NOUN
eurjchem-1706	11	33	set	set	VERB
eurjchem-1706	11	34	in	in	ADP
eurjchem-1706	11	35	gas	gas	NOUN
eurjchem-1706	11	36	phase	phase	NOUN
eurjchem-1706	11	37	and	and	CCONJ
eurjchem-1706	11	38	with	with	ADP
eurjchem-1706	11	39	the	the	DET
eurjchem-1706	11	40	polarizable	polarizable	ADJ
eurjchem-1706	11	41	continuum	continuum	ADJ
eurjchem-1706	11	42	model	model	NOUN
eurjchem-1706	11	43	(	(	PUNCT
eurjchem-1706	11	44	pcm	pcm	NOUN
eurjchem-1706	11	45	)	)	PUNCT
eurjchem-1706	11	46	in	in	ADP
eurjchem-1706	11	47	dioxane	dioxane	NOUN
eurjchem-1706	11	48	and	and	CCONJ
eurjchem-1706	11	49	ethanol	ethanol	NOUN
eurjchem-1706	11	50	indicate	indicate	VERB
eurjchem-1706	11	51	a	a	DET
eurjchem-1706	11	52	good	good	ADJ
eurjchem-1706	11	53	agreement	agreement	NOUN
eurjchem-1706	11	54	with	with	ADP
eurjchem-1706	11	55	the	the	DET
eurjchem-1706	11	56	observed	observe	VERB
eurjchem-1706	11	57	spectra	spectra	NOUN
eurjchem-1706	11	58	.	.	PUNCT
eurjchem-1706	12	1	the	the	DET
eurjchem-1706	12	2	antimicrobial	antimicrobial	ADJ
eurjchem-1706	12	3	activity	activity	NOUN
eurjchem-1706	12	4	for	for	ADP
eurjchem-1706	12	5	studied	study	VERB
eurjchem-1706	12	6	compounds	compound	NOUN
eurjchem-1706	12	7	was	be	AUX
eurjchem-1706	12	8	investigated	investigate	VERB
eurjchem-1706	12	9	.	.	PUNCT
eurjchem-1706	13	1	the	the	DET
eurjchem-1706	13	2	antimicrobial	antimicrobial	ADJ
eurjchem-1706	13	3	activity	activity	NOUN
eurjchem-1706	13	4	results	result	NOUN
eurjchem-1706	13	5	revealed	reveal	VERB
eurjchem-1706	13	6	that	that	SCONJ
eurjchem-1706	13	7	compound	compound	NOUN
eurjchem-1706	13	8	4	4	NUM
eurjchem-1706	13	9	has	have	VERB
eurjchem-1706	13	10	a	a	DET
eurjchem-1706	13	11	good	good	ADJ
eurjchem-1706	13	12	potency	potency	NOUN
eurjchem-1706	13	13	against	against	ADP
eurjchem-1706	13	14	gram	gram	NOUN
eurjchem-1706	13	15	positive	positive	ADJ
eurjchem-1706	13	16	bacteria	bacteria	NOUN
eurjchem-1706	13	17	(	(	PUNCT
eurjchem-1706	13	18	e.	e.	NOUN
eurjchem-1706	13	19	coli	coli	PROPN
eurjchem-1706	13	20	)	)	PUNCT
eurjchem-1706	13	21	and	and	CCONJ
eurjchem-1706	13	22	gram	gram	NOUN
eurjchem-1706	13	23	negative	negative	ADJ
eurjchem-1706	13	24	bacteria	bacteria	NOUN
eurjchem-1706	13	25	(	(	PUNCT
eurjchem-1706	13	26	p.	p.	NOUN
eurjchem-1706	13	27	vulgaris	vulgaris	PROPN
eurjchem-1706	13	28	)	)	PUNCT
eurjchem-1706	13	29	in	in	ADP
eurjchem-1706	13	30	comparison	comparison	NOUN
eurjchem-1706	13	31	with	with	ADP
eurjchem-1706	13	32	doxymycin	doxymycin	NOUN
eurjchem-1706	13	33	standard	standard	ADJ
eurjchem-1706	13	34	.	.	PUNCT
eurjchem-1706	14	1	the	the	DET
eurjchem-1706	14	2	structure	structure	NOUN
eurjchem-1706	14	3	activity	activity	NOUN
eurjchem-1706	14	4	relationship	relationship	NOUN
eurjchem-1706	14	5	sar	sar	NOUN
eurjchem-1706	14	6	has	have	AUX
eurjchem-1706	14	7	been	be	AUX
eurjchem-1706	14	8	studied	study	VERB
eurjchem-1706	14	9	for	for	ADP
eurjchem-1706	14	10	the	the	DET
eurjchem-1706	14	11	studied	study	VERB
eurjchem-1706	14	12	compounds	compound	NOUN
eurjchem-1706	14	13	by	by	ADP
eurjchem-1706	14	14	dft	dft	PROPN
eurjchem-1706	14	15	calculations	calculation	NOUN
eurjchem-1706	14	16	,	,	PUNCT
eurjchem-1706	14	17	moreover	moreover	ADV
eurjchem-1706	14	18	,	,	PUNCT
eurjchem-1706	14	19	confirmed	confirm	VERB
eurjchem-1706	14	20	practical	practical	ADJ
eurjchem-1706	14	21	antimicrobial	antimicrobial	ADJ
eurjchem-1706	14	22	activity	activity	NOUN
eurjchem-1706	14	23	results	result	NOUN
eurjchem-1706	14	24	.	.	PUNCT
eurjchem-1706	15	1	pyrazole	pyrazole	NOUN
eurjchem-1706	15	2	bis	bis	PROPN
eurjchem-1706	15	3	-	-	PROPN
eurjchem-1706	15	4	spiropipridino	spiropipridino	ADJ
eurjchem-1706	15	5	td	td	PROPN
eurjchem-1706	15	6	-	-	PUNCT
eurjchem-1706	15	7	dft	dft	NOUN
eurjchem-1706	15	8	calculations	calculation	NOUN
eurjchem-1706	15	9	antimicrobial	antimicrobial	ADJ
eurjchem-1706	15	10	activity	activity	NOUN
eurjchem-1706	15	11	nlo	nlo	PROPN
eurjchem-1706	15	12	and	and	CCONJ
eurjchem-1706	15	13	nbo	nbo	PROPN
eurjchem-1706	15	14	analysis	analysis	NOUN
eurjchem-1706	15	15	solvent	solvent	NOUN
eurjchem-1706	15	16	and	and	CCONJ
eurjchem-1706	15	17	substituent	substituent	NOUN
eurjchem-1706	15	18	effect	effect	NOUN
eurjchem-1706	15	19	cite	cite	VERB
eurjchem-1706	15	20	this	this	PRON
eurjchem-1706	15	21	:	:	PUNCT
eurjchem-1706	15	22	eur	eur	PROPN
eurjchem-1706	15	23	.	.	PUNCT
eurjchem-1706	16	1	j.	j.	PROPN
eurjchem-1706	16	2	chem	chem	PROPN
eurjchem-1706	16	3	.	.	PUNCT
eurjchem-1706	17	1	2018	2018	NUM
eurjchem-1706	17	2	,	,	PUNCT
eurjchem-1706	17	3	9(4	9(4	NUM
eurjchem-1706	17	4	)	)	PUNCT
eurjchem-1706	17	5	,	,	PUNCT
eurjchem-1706	17	6	287	287	NUM
eurjchem-1706	17	7	-	-	SYM
eurjchem-1706	17	8	302	302	NUM
eurjchem-1706	17	9	journal	journal	NOUN
eurjchem-1706	17	10	website	website	NOUN
eurjchem-1706	17	11	:	:	PUNCT
eurjchem-1706	17	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-1706	17	13	1	1	X
eurjchem-1706	17	14	.	.	PUNCT
eurjchem-1706	18	1	introduction	introduction	NOUN
eurjchem-1706	18	2	spiro	spiro	NOUN
eurjchem-1706	18	3	heterocycles	heterocycle	NOUN
eurjchem-1706	18	4	compounds	compound	NOUN
eurjchem-1706	18	5	having	have	VERB
eurjchem-1706	18	6	highly	highly	ADV
eurjchem-1706	18	7	pronounced	pronounce	VERB
eurjchem-1706	18	8	biological	biological	ADJ
eurjchem-1706	18	9	properties	property	NOUN
eurjchem-1706	18	10	[	[	X
eurjchem-1706	18	11	1,2	1,2	NUM
eurjchem-1706	18	12	]	]	PUNCT
eurjchem-1706	18	13	.	.	PUNCT
eurjchem-1706	19	1	spirooxindole	spirooxindole	NOUN
eurjchem-1706	19	2	ring	ring	NOUN
eurjchem-1706	19	3	systems	system	NOUN
eurjchem-1706	19	4	were	be	AUX
eurjchem-1706	19	5	found	find	VERB
eurjchem-1706	19	6	in	in	ADP
eurjchem-1706	19	7	a	a	DET
eurjchem-1706	19	8	number	number	NOUN
eurjchem-1706	19	9	of	of	ADP
eurjchem-1706	19	10	alkaloids	alkaloid	NOUN
eurjchem-1706	19	11	,	,	PUNCT
eurjchem-1706	19	12	such	such	ADJ
eurjchem-1706	19	13	as	as	ADP
eurjchem-1706	19	14	horsifiline	horsifiline	NOUN
eurjchem-1706	19	15	,	,	PUNCT
eurjchem-1706	19	16	spirotryprostain	spirotryprostain	NOUN
eurjchem-1706	19	17	,	,	PUNCT
eurjchem-1706	19	18	and	and	CCONJ
eurjchem-1706	19	19	(	(	PUNCT
eurjchem-1706	19	20	+	+	NOUN
eurjchem-1706	19	21	)	)	PUNCT
eurjchem-1706	19	22	elacomine	elacomine	NOUN
eurjchem-1706	20	1	[	[	X
eurjchem-1706	20	2	3	3	NUM
eurjchem-1706	20	3	]	]	PUNCT
eurjchem-1706	20	4	,	,	PUNCT
eurjchem-1706	20	5	and	and	CCONJ
eurjchem-1706	20	6	as	as	ADP
eurjchem-1706	20	7	inhibitors	inhibitor	NOUN
eurjchem-1706	20	8	of	of	ADP
eurjchem-1706	20	9	the	the	DET
eurjchem-1706	20	10	human	human	PROPN
eurjchem-1706	20	11	nki	nki	PROPN
eurjchem-1706	20	12	receptor	receptor	NOUN
eurjchem-1706	20	13	[	[	X
eurjchem-1706	20	14	4	4	NUM
eurjchem-1706	20	15	]	]	PUNCT
eurjchem-1706	20	16	,	,	PUNCT
eurjchem-1706	20	17	also	also	ADV
eurjchem-1706	20	18	;	;	PUNCT
eurjchem-1706	20	19	it	it	PRON
eurjchem-1706	20	20	used	use	VERB
eurjchem-1706	20	21	in	in	ADP
eurjchem-1706	20	22	biological	biological	ADJ
eurjchem-1706	20	23	applications	application	NOUN
eurjchem-1706	20	24	as	as	ADP
eurjchem-1706	20	25	antimicrobial	antimicrobial	ADJ
eurjchem-1706	20	26	and	and	CCONJ
eurjchem-1706	20	27	antitumor	antitumor	PROPN
eurjchem-1706	20	28	agents	agent	NOUN
eurjchem-1706	20	29	.	.	PUNCT
eurjchem-1706	21	1	furthermore	furthermore	ADV
eurjchem-1706	21	2	,	,	PUNCT
eurjchem-1706	21	3	bis	bis	ADJ
eurjchem-1706	21	4	-	-	ADJ
eurjchem-1706	21	5	heterocyclic	heterocyclic	ADJ
eurjchem-1706	21	6	compounds	compound	NOUN
eurjchem-1706	21	7	have	have	AUX
eurjchem-1706	21	8	been	be	AUX
eurjchem-1706	21	9	reported	report	VERB
eurjchem-1706	21	10	to	to	PART
eurjchem-1706	21	11	possess	possess	VERB
eurjchem-1706	21	12	interesting	interesting	ADJ
eurjchem-1706	21	13	biological	biological	ADJ
eurjchem-1706	21	14	properties	property	NOUN
eurjchem-1706	21	15	,	,	PUNCT
eurjchem-1706	21	16	[	[	X
eurjchem-1706	21	17	5	5	NUM
eurjchem-1706	21	18	-	-	SYM
eurjchem-1706	21	19	7	7	NUM
eurjchem-1706	21	20	]	]	PUNCT
eurjchem-1706	21	21	including	include	VERB
eurjchem-1706	21	22	antihypertensive	antihypertensive	ADJ
eurjchem-1706	21	23	,	,	PUNCT
eurjchem-1706	21	24	[	[	X
eurjchem-1706	21	25	8	8	NUM
eurjchem-1706	21	26	]	]	X
eurjchem-1706	21	27	antiallergenic	antiallergenic	ADJ
eurjchem-1706	21	28	,	,	PUNCT
eurjchem-1706	21	29	[	[	X
eurjchem-1706	21	30	9	9	NUM
eurjchem-1706	21	31	]	]	PUNCT
eurjchem-1706	21	32	and	and	CCONJ
eurjchem-1706	21	33	antitumor	antitumor	PROPN
eurjchem-1706	21	34	activities	activity	NOUN
eurjchem-1706	21	35	,	,	PUNCT
eurjchem-1706	21	36	[	[	X
eurjchem-1706	21	37	10,11	10,11	NOUN
eurjchem-1706	21	38	]	]	PUNCT
eurjchem-1706	21	39	.	.	PUNCT
eurjchem-1706	22	1	whereas	whereas	ADV
eurjchem-1706	22	2	,	,	PUNCT
eurjchem-1706	22	3	spirooxindole	spirooxindole	NOUN
eurjchem-1706	22	4	rings	ring	NOUN
eurjchem-1706	22	5	containing	contain	VERB
eurjchem-1706	22	6	the	the	DET
eurjchem-1706	22	7	pyrrolidine	pyrrolidine	ADJ
eurjchem-1706	22	8	and	and	CCONJ
eurjchem-1706	22	9	pyrrolizine	pyrrolizine	ADJ
eurjchem-1706	22	10	ring	ring	NOUN
eurjchem-1706	22	11	system	system	NOUN
eurjchem-1706	22	12	were	be	AUX
eurjchem-1706	22	13	found	find	VERB
eurjchem-1706	22	14	in	in	ADP
eurjchem-1706	22	15	various	various	ADJ
eurjchem-1706	22	16	natural	natural	ADJ
eurjchem-1706	22	17	products	product	NOUN
eurjchem-1706	22	18	as	as	ADP
eurjchem-1706	22	19	fundamental	fundamental	ADJ
eurjchem-1706	22	20	nuclei	nucleus	NOUN
eurjchem-1706	22	21	and	and	CCONJ
eurjchem-1706	22	22	were	be	AUX
eurjchem-1706	22	23	well	well	ADV
eurjchem-1706	22	24	recognized	recognize	VERB
eurjchem-1706	22	25	for	for	ADP
eurjchem-1706	22	26	exhibiting	exhibit	VERB
eurjchem-1706	22	27	a	a	DET
eurjchem-1706	22	28	wide	wide	ADJ
eurjchem-1706	22	29	range	range	NOUN
eurjchem-1706	22	30	of	of	ADP
eurjchem-1706	22	31	pharmacological	pharmacological	ADJ
eurjchem-1706	22	32	and	and	CCONJ
eurjchem-1706	22	33	biochemical	biochemical	ADJ
eurjchem-1706	22	34	behaviors	behavior	NOUN
eurjchem-1706	22	35	[	[	X
eurjchem-1706	22	36	1214	1214	NUM
eurjchem-1706	22	37	]	]	PUNCT
eurjchem-1706	22	38	.	.	PUNCT
eurjchem-1706	23	1	therefore	therefore	ADV
eurjchem-1706	23	2	,	,	PUNCT
eurjchem-1706	23	3	the	the	DET
eurjchem-1706	23	4	newly	newly	ADV
eurjchem-1706	23	5	synthesized	synthesize	VERB
eurjchem-1706	23	6	bioactive	bioactive	ADJ
eurjchem-1706	23	7	compounds	compound	NOUN
eurjchem-1706	23	8	bis	bis	ADJ
eurjchem-1706	23	9	-	-	NOUN
eurjchem-1706	23	10	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	23	11	/	/	SYM
eurjchem-1706	23	12	pyrazoleare	pyrazoleare	NOUN
eurjchem-1706	23	13	useful	useful	ADJ
eurjchem-1706	23	14	compounds	compound	NOUN
eurjchem-1706	23	15	in	in	ADP
eurjchem-1706	23	16	creating	create	VERB
eurjchem-1706	23	17	distinct	distinct	ADJ
eurjchem-1706	23	18	chemical	chemical	NOUN
eurjchem-1706	23	19	libraries	library	NOUN
eurjchem-1706	23	20	of	of	ADP
eurjchem-1706	23	21	drug	drug	NOUN
eurjchem-1706	23	22	-	-	PUNCT
eurjchem-1706	23	23	like	like	ADJ
eurjchem-1706	23	24	molecules	molecule	NOUN
eurjchem-1706	23	25	for	for	ADP
eurjchem-1706	23	26	biological	biological	ADJ
eurjchem-1706	23	27	screening	screening	NOUN
eurjchem-1706	24	1	[	[	X
eurjchem-1706	24	2	15,16	15,16	NUM
eurjchem-1706	24	3	]	]	PUNCT
eurjchem-1706	24	4	.	.	PUNCT
eurjchem-1706	25	1	the	the	DET
eurjchem-1706	25	2	1,3	1,3	NUM
eurjchem-1706	25	3	-	-	PUNCT
eurjchem-1706	25	4	cycloaddition	cycloaddition	NOUN
eurjchem-1706	25	5	methodology	methodology	NOUN
eurjchem-1706	25	6	is	be	AUX
eurjchem-1706	25	7	one	one	NUM
eurjchem-1706	25	8	of	of	ADP
eurjchem-1706	25	9	the	the	DET
eurjchem-1706	25	10	simplest	simple	ADJ
eurjchem-1706	25	11	tools	tool	NOUN
eurjchem-1706	25	12	for	for	ADP
eurjchem-1706	25	13	the	the	DET
eurjchem-1706	25	14	construction	construction	NOUN
eurjchem-1706	25	15	of	of	ADP
eurjchem-1706	25	16	five	five	NUM
eurjchem-1706	25	17	-	-	PUNCT
eurjchem-1706	25	18	membered	membere	VERB
eurjchem-1706	25	19	heterocycles	heterocycle	NOUN
eurjchem-1706	25	20	[	[	X
eurjchem-1706	25	21	17	17	NUM
eurjchem-1706	25	22	]	]	PUNCT
eurjchem-1706	25	23	.	.	PUNCT
eurjchem-1706	26	1	pyrazole	pyrazole	NOUN
eurjchem-1706	26	2	derivatives	derivative	NOUN
eurjchem-1706	26	3	have	have	VERB
eurjchem-1706	26	4	wide	wide	ADJ
eurjchem-1706	26	5	range	range	NOUN
eurjchem-1706	26	6	of	of	ADP
eurjchem-1706	26	7	biological	biological	ADJ
eurjchem-1706	26	8	properties	property	NOUN
eurjchem-1706	26	9	particularly	particularly	ADV
eurjchem-1706	26	10	being	be	AUX
eurjchem-1706	26	11	antifungal	antifungal	ADJ
eurjchem-1706	26	12	,	,	PUNCT
eurjchem-1706	26	13	antitubercular	antitubercular	ADJ
eurjchem-1706	26	14	,	,	PUNCT
eurjchem-1706	26	15	antibacterial	antibacterial	ADJ
eurjchem-1706	26	16	,	,	PUNCT
eurjchem-1706	26	17	antiviral	antiviral	NOUN
eurjchem-1706	26	18	,	,	PUNCT
eurjchem-1706	26	19	anticancer	anticancer	NOUN
eurjchem-1706	26	20	and	and	CCONJ
eurjchem-1706	26	21	antioxidant	antioxidant	NOUN
eurjchem-1706	26	22	,	,	PUNCT
eurjchem-1706	26	23	[	[	X
eurjchem-1706	26	24	1822	1822	NUM
eurjchem-1706	26	25	]	]	PUNCT
eurjchem-1706	26	26	.	.	PUNCT
eurjchem-1706	27	1	pyrazole	pyrazole	VERB
eurjchem-1706	27	2	un	un	VERB
eurjchem-1706	27	3	-	-	VERB
eurjchem-1706	27	4	substituted	substitute	VERB
eurjchem-1706	27	5	in	in	ADP
eurjchem-1706	27	6	1	1	NUM
eurjchem-1706	27	7	-	-	PUNCT
eurjchem-1706	27	8	position	position	NOUN
eurjchem-1706	27	9	show	show	NOUN
eurjchem-1706	27	10	nh	nh	PROPN
eurjchem-1706	27	11	acidity	acidity	NOUN
eurjchem-1706	27	12	.	.	PUNCT
eurjchem-1706	28	1	the	the	DET
eurjchem-1706	28	2	pka	pka	PROPN
eurjchem-1706	28	3	value	value	NOUN
eurjchem-1706	28	4	of	of	ADP
eurjchem-1706	28	5	pyrazole	pyrazole	NOUN
eurjchem-1706	28	6	is	be	AUX
eurjchem-1706	28	7	14.21	14.21	NUM
eurjchem-1706	28	8	and	and	CCONJ
eurjchem-1706	28	9	equal	equal	ADJ
eurjchem-1706	28	10	to	to	ADP
eurjchem-1706	28	11	that	that	PRON
eurjchem-1706	28	12	of	of	ADP
eurjchem-1706	28	13	imidazole	imidazole	NOUN
eurjchem-1706	28	14	[	[	X
eurjchem-1706	28	15	23	23	NUM
eurjchem-1706	28	16	]	]	PUNCT
eurjchem-1706	28	17	.	.	PUNCT
eurjchem-1706	29	1	there	there	PRON
eurjchem-1706	29	2	is	be	VERB
eurjchem-1706	29	3	no	no	DET
eurjchem-1706	29	4	systematic	systematic	ADJ
eurjchem-1706	29	5	study	study	NOUN
eurjchem-1706	29	6	of	of	ADP
eurjchem-1706	29	7	the	the	DET
eurjchem-1706	29	8	electronic	electronic	ADJ
eurjchem-1706	29	9	structure	structure	NOUN
eurjchem-1706	29	10	,	,	PUNCT
eurjchem-1706	29	11	substituent	substituent	NOUN
eurjchem-1706	29	12	effect	effect	NOUN
eurjchem-1706	29	13	and	and	CCONJ
eurjchem-1706	29	14	nonlinear	nonlinear	ADJ
eurjchem-1706	29	15	properties	property	NOUN
eurjchem-1706	29	16	.	.	PUNCT
eurjchem-1706	30	1	the	the	DET
eurjchem-1706	30	2	nlo	nlo	PROPN
eurjchem-1706	30	3	properties	property	NOUN
eurjchem-1706	30	4	studied	study	VERB
eurjchem-1706	30	5	for	for	ADP
eurjchem-1706	30	6	understanding	understand	VERB
eurjchem-1706	30	7	the	the	DET
eurjchem-1706	30	8	biological	biological	ADJ
eurjchem-1706	30	9	activity	activity	NOUN
eurjchem-1706	30	10	of	of	ADP
eurjchem-1706	30	11	these	these	DET
eurjchem-1706	30	12	molecules	molecule	NOUN
eurjchem-1706	30	13	.	.	PUNCT
eurjchem-1706	31	1	non	non	ADJ
eurjchem-1706	31	2	-	-	ADJ
eurjchem-1706	31	3	linear	linear	ADJ
eurjchem-1706	31	4	optical	optical	ADJ
eurjchem-1706	31	5	properties	property	NOUN
eurjchem-1706	31	6	are	be	AUX
eurjchem-1706	31	7	the	the	DET
eurjchem-1706	31	8	ability	ability	NOUN
eurjchem-1706	31	9	of	of	ADP
eurjchem-1706	31	10	any	any	DET
eurjchem-1706	31	11	compound	compound	NOUN
eurjchem-1706	31	12	to	to	PART
eurjchem-1706	31	13	convert	convert	VERB
eurjchem-1706	31	14	light	light	NOUN
eurjchem-1706	31	15	[	[	X
eurjchem-1706	31	16	with	with	ADP
eurjchem-1706	31	17	intense	intense	ADJ
eurjchem-1706	31	18	electric	electric	ADJ
eurjchem-1706	31	19	field	field	NOUN
eurjchem-1706	31	20	(	(	PUNCT
eurjchem-1706	31	21	laser	laser	NOUN
eurjchem-1706	31	22	)	)	PUNCT
eurjchem-1706	31	23	]	]	PUNCT
eurjchem-1706	31	24	of	of	ADP
eurjchem-1706	31	25	longer	long	ADJ
eurjchem-1706	31	26	wavelength	wavelength	NOUN
eurjchem-1706	31	27	into	into	ADP
eurjchem-1706	31	28	light	light	NOUN
eurjchem-1706	31	29	of	of	ADP
eurjchem-1706	31	30	shorter	short	ADJ
eurjchem-1706	31	31	wavelength	wavelength	NOUN
eurjchem-1706	31	32	.	.	PUNCT
eurjchem-1706	32	1	one	one	NUM
eurjchem-1706	32	2	of	of	ADP
eurjchem-1706	32	3	the	the	DET
eurjchem-1706	32	4	non	non	ADJ
eurjchem-1706	32	5	-	-	ADJ
eurjchem-1706	32	6	linear	linear	ADJ
eurjchem-1706	32	7	optical	optical	ADJ
eurjchem-1706	32	8	phenomena	phenomena	NOUN
eurjchem-1706	32	9	is	be	AUX
eurjchem-1706	32	10	the	the	DET
eurjchem-1706	32	11	second	second	ADJ
eurjchem-1706	32	12	harmonic	harmonic	ADJ
eurjchem-1706	32	13	generation	generation	NOUN
eurjchem-1706	32	14	(	(	PUNCT
eurjchem-1706	32	15	shg	shg	PROPN
eurjchem-1706	32	16	)	)	PUNCT
eurjchem-1706	32	17	where	where	SCONJ
eurjchem-1706	32	18	intense	intense	ADJ
eurjchem-1706	32	19	light	light	NOUN
eurjchem-1706	32	20	of	of	ADP
eurjchem-1706	32	21	longer	long	ADJ
eurjchem-1706	32	22	wavelength	wavelength	NOUN
eurjchem-1706	32	23	is	be	AUX
eurjchem-1706	32	24	converted	convert	VERB
eurjchem-1706	32	25	to	to	ADP
eurjchem-1706	32	26	half	half	NOUN
eurjchem-1706	32	27	of	of	ADP
eurjchem-1706	32	28	the	the	DET
eurjchem-1706	32	29	incident	incident	NOUN
eurjchem-1706	32	30	value	value	NOUN
eurjchem-1706	32	31	,	,	PUNCT
eurjchem-1706	32	32	upon	upon	SCONJ
eurjchem-1706	32	33	absorption	absorption	NOUN
eurjchem-1706	32	34	by	by	ADP
eurjchem-1706	32	35	the	the	DET
eurjchem-1706	32	36	non	non	ADJ
eurjchem-1706	32	37	-	-	ADJ
eurjchem-1706	32	38	linear	linear	ADJ
eurjchem-1706	32	39	optical	optical	ADJ
eurjchem-1706	32	40	material	material	NOUN
eurjchem-1706	32	41	as	as	SCONJ
eurjchem-1706	32	42	shown	show	VERB
eurjchem-1706	32	43	in	in	ADP
eurjchem-1706	32	44	figure	figure	NOUN
eurjchem-1706	32	45	1	1	NUM
eurjchem-1706	32	46	.	.	PUNCT
eurjchem-1706	33	1	several	several	ADJ
eurjchem-1706	33	2	investigations	investigation	NOUN
eurjchem-1706	33	3	[	[	X
eurjchem-1706	33	4	11,17,24	11,17,24	NUM
eurjchem-1706	33	5	-	-	SYM
eurjchem-1706	33	6	28	28	NUM
eurjchem-1706	33	7	]	]	PUNCT
eurjchem-1706	33	8	have	have	AUX
eurjchem-1706	33	9	been	be	AUX
eurjchem-1706	33	10	published	publish	VERB
eurjchem-1706	33	11	that	that	PRON
eurjchem-1706	33	12	dealt	deal	VERB
eurjchem-1706	33	13	with	with	ADP
eurjchem-1706	33	14	the	the	DET
eurjchem-1706	33	15	spectral	spectral	ADJ
eurjchem-1706	33	16	characterization	characterization	NOUN
eurjchem-1706	33	17	(	(	PUNCT
eurjchem-1706	33	18	ir	ir	PROPN
eurjchem-1706	33	19	,	,	PUNCT
eurjchem-1706	33	20	nmr	nmr	NOUN
eurjchem-1706	33	21	,	,	PUNCT
eurjchem-1706	33	22	uv	uv	NOUN
eurjchem-1706	33	23	and	and	CCONJ
eurjchem-1706	33	24	x	x	NOUN
eurjchem-1706	33	25	-	-	NOUN
eurjchem-1706	33	26	ray	ray	NOUN
eurjchem-1706	33	27	)	)	PUNCT
eurjchem-1706	33	28	of	of	ADP
eurjchem-1706	33	29	bis	bis	ADJ
eurjchem-1706	33	30	-	-	ADJ
eurjchem-1706	33	31	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	33	32	/	/	SYM
eurjchem-1706	33	33	pyrazole	pyrazole	NOUN
eurjchem-1706	33	34	derivatives	derivative	NOUN
eurjchem-1706	33	35	.	.	PUNCT
eurjchem-1706	34	1	the	the	DET
eurjchem-1706	34	2	electronic	electronic	ADJ
eurjchem-1706	34	3	structure	structure	NOUN
eurjchem-1706	34	4	and	and	CCONJ
eurjchem-1706	34	5	spectra	spectra	NOUN
eurjchem-1706	34	6	of	of	ADP
eurjchem-1706	34	7	molecules	molecule	NOUN
eurjchem-1706	34	8	usually	usually	ADV
eurjchem-1706	34	9	manifests	manifest	VERB
eurjchem-1706	34	10	itself	itself	PRON
eurjchem-1706	34	11	in	in	ADP
eurjchem-1706	34	12	the	the	DET
eurjchem-1706	34	13	electronic	electronic	ADJ
eurjchem-1706	34	14	absorption	absorption	NOUN
eurjchem-1706	34	15	and	and	CCONJ
eurjchem-1706	34	16	emission	emission	NOUN
eurjchem-1706	34	17	spectra	spectra	NOUN
eurjchem-1706	34	18	.	.	PUNCT
eurjchem-1706	35	1	this	this	DET
eurjchem-1706	35	2	manifestation	manifestation	NOUN
eurjchem-1706	35	3	enables	enable	VERB
eurjchem-1706	35	4	the	the	DET
eurjchem-1706	35	5	detailed	detailed	ADJ
eurjchem-1706	35	6	understanding	understanding	NOUN
eurjchem-1706	35	7	of	of	ADP
eurjchem-1706	35	8	the	the	DET
eurjchem-1706	35	9	forces	force	NOUN
eurjchem-1706	35	10	that	that	PRON
eurjchem-1706	35	11	govern	govern	VERB
eurjchem-1706	35	12	the	the	DET
eurjchem-1706	35	13	electronic	electronic	ADJ
eurjchem-1706	35	14	structure	structure	NOUN
eurjchem-1706	35	15	of	of	ADP
eurjchem-1706	35	16	the	the	DET
eurjchem-1706	35	17	proposed	propose	VERB
eurjchem-1706	35	18	structure	structure	NOUN
eurjchem-1706	35	19	of	of	ADP
eurjchem-1706	35	20	molecules	molecule	NOUN
eurjchem-1706	35	21	,	,	PUNCT
eurjchem-1706	35	22	yet	yet	ADV
eurjchem-1706	35	23	.	.	PUNCT
eurjchem-1706	36	1	abstract	abstract	ADJ
eurjchem-1706	36	2	research	research	NOUN
eurjchem-1706	36	3	article	article	NOUN
eurjchem-1706	36	4	keywords	keyword	VERB
eurjchem-1706	36	5	european	european	PROPN
eurjchem-1706	36	6	journal	journal	PROPN
eurjchem-1706	36	7	of	of	ADP
eurjchem-1706	36	8	chemistry	chemistry	NOUN
eurjchem-1706	36	9	issn	issn	VERB
eurjchem-1706	36	10	2153	2153	NUM
eurjchem-1706	36	11	-	-	SYM
eurjchem-1706	36	12	2249	2249	NUM
eurjchem-1706	36	13	(	(	PUNCT
eurjchem-1706	36	14	print	print	NOUN
eurjchem-1706	36	15	)	)	PUNCT
eurjchem-1706	36	16	/	/	PUNCT
eurjchem-1706	36	17	issn	issn	PROPN
eurjchem-1706	36	18	2153	2153	NUM
eurjchem-1706	36	19	-	-	SYM
eurjchem-1706	36	20	2257	2257	NUM
eurjchem-1706	36	21	(	(	PUNCT
eurjchem-1706	36	22	online	online	ADJ
eurjchem-1706	36	23	)	)	PUNCT
eurjchem-1706	36	24	–	–	PUNCT
eurjchem-1706	37	1	copyright	copyright	NOUN
eurjchem-1706	37	2	©	©	PROPN
eurjchem-1706	37	3	2018	2018	NUM
eurjchem-1706	37	4	the	the	DET
eurjchem-1706	37	5	authors	author	NOUN
eurjchem-1706	37	6	–	–	PUNCT
eurjchem-1706	37	7	atlanta	atlanta	PROPN
eurjchem-1706	37	8	publishing	publishing	PROPN
eurjchem-1706	37	9	house	house	PROPN
eurjchem-1706	37	10	llc	llc	PROPN
eurjchem-1706	37	11	–	–	PUNCT
eurjchem-1706	37	12	printed	print	VERB
eurjchem-1706	37	13	in	in	ADP
eurjchem-1706	37	14	the	the	DET
eurjchem-1706	37	15	usa	usa	PROPN
eurjchem-1706	37	16	.	.	PUNCT
eurjchem-1706	38	1	this	this	DET
eurjchem-1706	38	2	work	work	NOUN
eurjchem-1706	38	3	is	be	AUX
eurjchem-1706	38	4	published	publish	VERB
eurjchem-1706	38	5	and	and	CCONJ
eurjchem-1706	38	6	licensed	license	VERB
eurjchem-1706	38	7	by	by	ADP
eurjchem-1706	38	8	atlanta	atlanta	PROPN
eurjchem-1706	38	9	publishing	publishing	PROPN
eurjchem-1706	38	10	house	house	PROPN
eurjchem-1706	38	11	llc	llc	PROPN
eurjchem-1706	38	12	–	–	PUNCT
eurjchem-1706	38	13	cc	cc	PROPN
eurjchem-1706	38	14	by	by	ADP
eurjchem-1706	38	15	nc	nc	PROPN
eurjchem-1706	38	16	–	–	PUNCT
eurjchem-1706	38	17	some	some	DET
eurjchem-1706	38	18	rights	right	NOUN
eurjchem-1706	38	19	reserved	reserve	VERB
eurjchem-1706	38	20	.	.	PUNCT
eurjchem-1706	39	1	http://dx.doi.org/10.5155/eurjchem.9.4.287-302.1706	http://dx.doi.org/10.5155/eurjchem.9.4.287-302.1706	PROPN
eurjchem-1706	39	2	http://dx.doi.org/10.5155/eurjchem.9.4.287-302.1706	http://dx.doi.org/10.5155/eurjchem.9.4.287-302.1706	PROPN
eurjchem-1706	39	3	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.9.4.287-302.1706&domain=pdf&date_stamp=2018-12-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.9.4.287-302.1706&domain=pdf&date_stamp=2018-12-31	VERB
eurjchem-1706	39	4	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-1706	39	5	http://dx.doi.org/10.5155/eurjchem.9.4.287-302.1706	http://dx.doi.org/10.5155/eurjchem.9.4.287-302.1706	PROPN
eurjchem-1706	39	6	mailto:shimaaquantum@ymail.com	mailto:shimaaquantum@ymail.com	PROPN
eurjchem-1706	39	7	mailto:shimaaquantum@ymail.com	mailto:shimaaquantum@ymail.com	PROPN
eurjchem-1706	39	8	http://www.eurjchem.com/	http://www.eurjchem.com/	PROPN
eurjchem-1706	39	9	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.9.4.287-302.1706&domain=pdf&date_stamp=2018-12-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.9.4.287-302.1706&domain=pdf&date_stamp=2018-12-31	PROPN
eurjchem-1706	39	10	�	�	PROPN
eurjchem-1706	39	11	288	288	NUM
eurjchem-1706	39	12	shimaa	shimaa	NOUN
eurjchem-1706	39	13	abdel	abdel	PROPN
eurjchem-1706	39	14	halim	halim	PROPN
eurjchem-1706	39	15	/	/	SYM
eurjchem-1706	39	16	european	european	PROPN
eurjchem-1706	39	17	journal	journal	PROPN
eurjchem-1706	39	18	of	of	ADP
eurjchem-1706	39	19	chemistry	chemistry	NOUN
eurjchem-1706	39	20	9	9	NUM
eurjchem-1706	39	21	(	(	PUNCT
eurjchem-1706	39	22	4	4	NUM
eurjchem-1706	39	23	)	)	PUNCT
eurjchem-1706	39	24	(	(	PUNCT
eurjchem-1706	39	25	2018	2018	NUM
eurjchem-1706	39	26	)	)	PUNCT
eurjchem-1706	39	27	287	287	NUM
eurjchem-1706	39	28	-	-	SYM
eurjchem-1706	39	29	302	302	NUM
eurjchem-1706	39	30	→	→	SYM
eurjchem-1706	39	31	1064	1064	NUM
eurjchem-1706	39	32	nm	nm	NOUN
eurjchem-1706	39	33	→	→	SYM
eurjchem-1706	39	34	→	→	SYM
eurjchem-1706	39	35	532	532	NUM
eurjchem-1706	39	36	nm	nm	ADJ
eurjchem-1706	39	37	figure	figure	NOUN
eurjchem-1706	39	38	1	1	NUM
eurjchem-1706	39	39	.	.	PUNCT
eurjchem-1706	40	1	the	the	DET
eurjchem-1706	40	2	second	second	ADJ
eurjchem-1706	40	3	harmonic	harmonic	ADJ
eurjchem-1706	40	4	generation	generation	NOUN
eurjchem-1706	40	5	.	.	PUNCT
eurjchem-1706	41	1	n	n	CCONJ
eurjchem-1706	41	2	n	n	PRON
eurjchem-1706	41	3	o	o	NOUN
eurjchem-1706	41	4	n	n	CCONJ
eurjchem-1706	41	5	nn	nn	INTJ
eurjchem-1706	41	6	hh	hh	X
eurjchem-1706	41	7	x	x	X
eurjchem-1706	41	8	x	x	PUNCT
eurjchem-1706	41	9	x	x	SYM
eurjchem-1706	41	10	compounds	compound	VERB
eurjchem-1706	41	11	h	h	NOUN
eurjchem-1706	41	12	1	1	NUM
eurjchem-1706	41	13	och3	och3	ADJ
eurjchem-1706	41	14	2	2	NUM
eurjchem-1706	41	15	f	f	SYM
eurjchem-1706	41	16	3	3	NUM
eurjchem-1706	41	17	no2	no2	NOUN
eurjchem-1706	41	18	4	4	NUM
eurjchem-1706	41	19	cl	cl	NOUN
eurjchem-1706	41	20	5	5	NUM
eurjchem-1706	41	21	figure	figure	NOUN
eurjchem-1706	41	22	2	2	NUM
eurjchem-1706	41	23	.	.	PUNCT
eurjchem-1706	42	1	schemes	scheme	NOUN
eurjchem-1706	42	2	of	of	ADP
eurjchem-1706	42	3	the	the	DET
eurjchem-1706	42	4	proposed	propose	VERB
eurjchem-1706	42	5	structure	structure	NOUN
eurjchem-1706	42	6	of	of	ADP
eurjchem-1706	42	7	studied	study	VERB
eurjchem-1706	42	8	compounds	compound	NOUN
eurjchem-1706	42	9	1	1	NUM
eurjchem-1706	42	10	-	-	SYM
eurjchem-1706	42	11	5	5	NUM
eurjchem-1706	42	12	.	.	PUNCT
eurjchem-1706	43	1	there	there	PRON
eurjchem-1706	43	2	is	be	VERB
eurjchem-1706	43	3	no	no	DET
eurjchem-1706	43	4	systematic	systematic	ADJ
eurjchem-1706	43	5	study	study	NOUN
eurjchem-1706	43	6	of	of	ADP
eurjchem-1706	43	7	substituent	substituent	NOUN
eurjchem-1706	43	8	and	and	CCONJ
eurjchem-1706	43	9	solvent	solvent	ADJ
eurjchem-1706	43	10	effects	effect	NOUN
eurjchem-1706	43	11	on	on	ADP
eurjchem-1706	43	12	the	the	DET
eurjchem-1706	43	13	observed	observe	VERB
eurjchem-1706	43	14	spectra	spectra	NOUN
eurjchem-1706	43	15	of	of	ADP
eurjchem-1706	43	16	bis	bis	ADJ
eurjchem-1706	43	17	-	-	ADJ
eurjchem-1706	43	18	spiropipridinon/	spiropipridinon/	NUM
eurjchem-1706	43	19	pyrazole	pyrazole	NOUN
eurjchem-1706	43	20	.	.	PUNCT
eurjchem-1706	44	1	such	such	DET
eurjchem-1706	44	2	a	a	DET
eurjchem-1706	44	3	study	study	NOUN
eurjchem-1706	44	4	is	be	AUX
eurjchem-1706	44	5	critically	critically	ADV
eurjchem-1706	44	6	important	important	ADJ
eurjchem-1706	44	7	in	in	ADP
eurjchem-1706	44	8	understanding	understand	VERB
eurjchem-1706	44	9	their	their	PRON
eurjchem-1706	44	10	electronic	electronic	ADJ
eurjchem-1706	44	11	structure	structure	NOUN
eurjchem-1706	44	12	,	,	PUNCT
eurjchem-1706	44	13	which	which	PRON
eurjchem-1706	44	14	may	may	AUX
eurjchem-1706	44	15	correlate	correlate	VERB
eurjchem-1706	44	16	with	with	ADP
eurjchem-1706	44	17	their	their	PRON
eurjchem-1706	44	18	biological	biological	ADJ
eurjchem-1706	44	19	activity	activity	NOUN
eurjchem-1706	44	20	.	.	PUNCT
eurjchem-1706	45	1	the	the	DET
eurjchem-1706	45	2	newly	newly	ADV
eurjchem-1706	45	3	synthesized	synthesize	VERB
eurjchem-1706	45	4	bis	bis	ADJ
eurjchem-1706	45	5	-	-	ADJ
eurjchem-1706	45	6	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	45	7	/pyrazole	/pyrazole	NOUN
eurjchem-1706	45	8	derivatives	derivative	NOUN
eurjchem-1706	45	9	1	1	NUM
eurjchem-1706	45	10	-	-	SYM
eurjchem-1706	45	11	5	5	NUM
eurjchem-1706	45	12	are	be	AUX
eurjchem-1706	45	13	expected	expect	VERB
eurjchem-1706	45	14	to	to	PART
eurjchem-1706	45	15	have	have	VERB
eurjchem-1706	45	16	biological	biological	ADJ
eurjchem-1706	45	17	potential	potential	NOUN
eurjchem-1706	45	18	which	which	PRON
eurjchem-1706	45	19	needs	need	VERB
eurjchem-1706	45	20	to	to	PART
eurjchem-1706	45	21	be	be	AUX
eurjchem-1706	45	22	explored	explore	VERB
eurjchem-1706	45	23	by	by	ADP
eurjchem-1706	45	24	investigating	investigate	VERB
eurjchem-1706	45	25	their	their	PRON
eurjchem-1706	45	26	electronic	electronic	ADJ
eurjchem-1706	45	27	structure	structure	NOUN
eurjchem-1706	45	28	and	and	CCONJ
eurjchem-1706	45	29	spectra	spectra	NOUN
eurjchem-1706	45	30	experimentally	experimentally	ADV
eurjchem-1706	45	31	and	and	CCONJ
eurjchem-1706	45	32	theoretically	theoretically	ADV
eurjchem-1706	45	33	.	.	PUNCT
eurjchem-1706	46	1	the	the	DET
eurjchem-1706	46	2	uv	uv	PROPN
eurjchem-1706	46	3	spectra	spectra	NOUN
eurjchem-1706	46	4	and	and	CCONJ
eurjchem-1706	46	5	nbo	nbo	PROPN
eurjchem-1706	46	6	analysis	analysis	NOUN
eurjchem-1706	46	7	have	have	AUX
eurjchem-1706	46	8	been	be	AUX
eurjchem-1706	46	9	used	use	VERB
eurjchem-1706	46	10	to	to	PART
eurjchem-1706	46	11	explain	explain	VERB
eurjchem-1706	46	12	charge	charge	NOUN
eurjchem-1706	46	13	transfer	transfer	NOUN
eurjchem-1706	46	14	within	within	ADP
eurjchem-1706	46	15	these	these	DET
eurjchem-1706	46	16	molecules	molecule	NOUN
eurjchem-1706	46	17	.	.	PUNCT
eurjchem-1706	47	1	the	the	DET
eurjchem-1706	47	2	dependence	dependence	NOUN
eurjchem-1706	47	3	of	of	ADP
eurjchem-1706	47	4	the	the	DET
eurjchem-1706	47	5	electronic	electronic	ADJ
eurjchem-1706	47	6	transitions	transition	NOUN
eurjchem-1706	47	7	of	of	ADP
eurjchem-1706	47	8	these	these	DET
eurjchem-1706	47	9	molecules	molecule	NOUN
eurjchem-1706	47	10	on	on	ADP
eurjchem-1706	47	11	the	the	DET
eurjchem-1706	47	12	polarity	polarity	NOUN
eurjchem-1706	47	13	of	of	ADP
eurjchem-1706	47	14	the	the	DET
eurjchem-1706	47	15	solvent	solvent	NOUN
eurjchem-1706	47	16	can	can	AUX
eurjchem-1706	47	17	be	be	AUX
eurjchem-1706	47	18	inferred	infer	VERB
eurjchem-1706	47	19	from	from	ADP
eurjchem-1706	47	20	solvent	solvent	NOUN
eurjchem-1706	47	21	-	-	PUNCT
eurjchem-1706	47	22	induced	induce	VERB
eurjchem-1706	47	23	changes	change	NOUN
eurjchem-1706	47	24	of	of	ADP
eurjchem-1706	47	25	such	such	ADJ
eurjchem-1706	47	26	transitions	transition	NOUN
eurjchem-1706	47	27	,	,	PUNCT
eurjchem-1706	47	28	which	which	PRON
eurjchem-1706	47	29	is	be	AUX
eurjchem-1706	47	30	known	know	VERB
eurjchem-1706	47	31	as	as	ADP
eurjchem-1706	47	32	solvatochromism	solvatochromism	NOUN
eurjchem-1706	47	33	polarizable	polarizable	ADJ
eurjchem-1706	47	34	continuum	continuum	PROPN
eurjchem-1706	47	35	model	model	NOUN
eurjchem-1706	47	36	.	.	PUNCT
eurjchem-1706	48	1	in	in	ADP
eurjchem-1706	48	2	the	the	DET
eurjchem-1706	48	3	literature	literature	NOUN
eurjchem-1706	48	4	,	,	PUNCT
eurjchem-1706	48	5	there	there	PRON
eurjchem-1706	48	6	is	be	VERB
eurjchem-1706	48	7	no	no	DET
eurjchem-1706	48	8	systematic	systematic	ADJ
eurjchem-1706	48	9	study	study	NOUN
eurjchem-1706	48	10	of	of	ADP
eurjchem-1706	48	11	the	the	DET
eurjchem-1706	48	12	electronic	electronic	ADJ
eurjchem-1706	48	13	structure	structure	NOUN
eurjchem-1706	48	14	,	,	PUNCT
eurjchem-1706	48	15	substituent	substituent	NOUN
eurjchem-1706	48	16	effect	effect	NOUN
eurjchem-1706	48	17	and	and	CCONJ
eurjchem-1706	48	18	bonding	bonding	NOUN
eurjchem-1706	48	19	characteristics	characteristic	NOUN
eurjchem-1706	48	20	of	of	ADP
eurjchem-1706	48	21	the	the	DET
eurjchem-1706	48	22	studied	study	VERB
eurjchem-1706	48	23	compounds	compound	NOUN
eurjchem-1706	48	24	.	.	PUNCT
eurjchem-1706	49	1	therefore	therefore	ADV
eurjchem-1706	49	2	,	,	PUNCT
eurjchem-1706	49	3	our	our	PRON
eurjchem-1706	49	4	contribution	contribution	NOUN
eurjchem-1706	49	5	here	here	ADV
eurjchem-1706	49	6	is	be	AUX
eurjchem-1706	49	7	to	to	PART
eurjchem-1706	49	8	shed	shed	VERB
eurjchem-1706	49	9	more	more	ADJ
eurjchem-1706	49	10	light	light	NOUN
eurjchem-1706	49	11	on	on	ADP
eurjchem-1706	49	12	the	the	DET
eurjchem-1706	49	13	geometrical	geometrical	ADJ
eurjchem-1706	49	14	parameters	parameter	NOUN
eurjchem-1706	49	15	(	(	PUNCT
eurjchem-1706	49	16	bond	bond	NOUN
eurjchem-1706	49	17	lengths	length	NOUN
eurjchem-1706	49	18	,	,	PUNCT
eurjchem-1706	49	19	bond	bond	NOUN
eurjchem-1706	49	20	angles	angle	NOUN
eurjchem-1706	49	21	and	and	CCONJ
eurjchem-1706	49	22	dihedral	dihedral	ADJ
eurjchem-1706	49	23	angles	angle	NOUN
eurjchem-1706	49	24	)	)	PUNCT
eurjchem-1706	49	25	,	,	PUNCT
eurjchem-1706	49	26	ground	ground	NOUN
eurjchem-1706	49	27	state	state	NOUN
eurjchem-1706	49	28	properties	property	NOUN
eurjchem-1706	49	29	of	of	ADP
eurjchem-1706	49	30	the	the	DET
eurjchem-1706	49	31	bis	bis	ADJ
eurjchem-1706	49	32	-	-	ADJ
eurjchem-1706	49	33	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	49	34	/	/	SYM
eurjchem-1706	49	35	pyrazole	pyrazole	NOUN
eurjchem-1706	49	36	derivatives	derivative	NOUN
eurjchem-1706	49	37	,	,	PUNCT
eurjchem-1706	49	38	energy	energy	NOUN
eurjchem-1706	49	39	gaps	gap	NOUN
eurjchem-1706	49	40	(	(	PUNCT
eurjchem-1706	49	41	highest	highest	ADV
eurjchem-1706	49	42	occupied	occupy	VERB
eurjchem-1706	49	43	molecular	molecular	ADJ
eurjchem-1706	49	44	orbital	orbital	NOUN
eurjchem-1706	50	1	[	[	X
eurjchem-1706	50	2	homo]-lowest	homo]-lowest	ADV
eurjchem-1706	50	3	unoccupied	unoccupied	ADJ
eurjchem-1706	50	4	molecular	molecular	ADJ
eurjchem-1706	50	5	orbital	orbital	NOUN
eurjchem-1706	50	6	[	[	X
eurjchem-1706	50	7	lumo	lumo	NOUN
eurjchem-1706	50	8	]	]	X
eurjchem-1706	50	9	)	)	PUNCT
eurjchem-1706	50	10	,	,	PUNCT
eurjchem-1706	50	11	natural	natural	ADJ
eurjchem-1706	50	12	charges	charge	NOUN
eurjchem-1706	50	13	,	,	PUNCT
eurjchem-1706	50	14	density	density	NOUN
eurjchem-1706	50	15	of	of	ADP
eurjchem-1706	50	16	states	state	NOUN
eurjchem-1706	50	17	,	,	PUNCT
eurjchem-1706	50	18	effect	effect	NOUN
eurjchem-1706	50	19	of	of	ADP
eurjchem-1706	50	20	substituents	substituent	NOUN
eurjchem-1706	50	21	of	of	ADP
eurjchem-1706	50	22	different	different	ADJ
eurjchem-1706	50	23	electron	electron	NOUN
eurjchem-1706	50	24	donating	donating	NOUN
eurjchem-1706	50	25	-	-	PUNCT
eurjchem-1706	50	26	withdrawing	withdraw	VERB
eurjchem-1706	50	27	power	power	NOUN
eurjchem-1706	50	28	in	in	ADP
eurjchem-1706	50	29	the	the	DET
eurjchem-1706	50	30	two	two	NUM
eurjchem-1706	50	31	aryl	aryl	NOUN
eurjchem-1706	50	32	moieties	moiety	NOUN
eurjchem-1706	50	33	,	,	PUNCT
eurjchem-1706	50	34	and	and	CCONJ
eurjchem-1706	50	35	electrostatic	electrostatic	ADJ
eurjchem-1706	50	36	potential	potential	NOUN
eurjchem-1706	50	37	are	be	AUX
eurjchem-1706	50	38	calculated	calculate	VERB
eurjchem-1706	50	39	using	use	VERB
eurjchem-1706	50	40	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	50	41	-	-	NOUN
eurjchem-1706	50	42	311g(d	311g(d	NUM
eurjchem-1706	50	43	,	,	PUNCT
eurjchem-1706	50	44	p	p	NOUN
eurjchem-1706	50	45	)	)	PUNCT
eurjchem-1706	50	46	.	.	PUNCT
eurjchem-1706	51	1	the	the	DET
eurjchem-1706	51	2	electronic	electronic	ADJ
eurjchem-1706	51	3	dipole	dipole	NOUN
eurjchem-1706	51	4	moment	moment	NOUN
eurjchem-1706	51	5	(	(	PUNCT
eurjchem-1706	51	6	µ	µ	NOUN
eurjchem-1706	51	7	)	)	PUNCT
eurjchem-1706	51	8	,	,	PUNCT
eurjchem-1706	51	9	and	and	CCONJ
eurjchem-1706	51	10	first	first	ADJ
eurjchem-1706	51	11	order	order	NOUN
eurjchem-1706	51	12	hyperpolarizibility	hyperpolarizibility	NOUN
eurjchem-1706	51	13	(	(	PUNCT
eurjchem-1706	51	14	β	β	NOUN
eurjchem-1706	51	15	)	)	PUNCT
eurjchem-1706	51	16	values	value	NOUN
eurjchem-1706	51	17	of	of	ADP
eurjchem-1706	51	18	the	the	DET
eurjchem-1706	51	19	studied	study	VERB
eurjchem-1706	51	20	compounds	compound	NOUN
eurjchem-1706	51	21	have	have	AUX
eurjchem-1706	51	22	been	be	AUX
eurjchem-1706	51	23	computed	compute	VERB
eurjchem-1706	51	24	to	to	PART
eurjchem-1706	51	25	study	study	VERB
eurjchem-1706	51	26	the	the	DET
eurjchem-1706	51	27	nlo	nlo	PROPN
eurjchem-1706	51	28	properties	property	NOUN
eurjchem-1706	51	29	to	to	PART
eurjchem-1706	51	30	identify	identify	VERB
eurjchem-1706	51	31	and	and	CCONJ
eurjchem-1706	51	32	characterize	characterize	VERB
eurjchem-1706	51	33	the	the	DET
eurjchem-1706	51	34	forces	force	NOUN
eurjchem-1706	51	35	that	that	PRON
eurjchem-1706	51	36	govern	govern	VERB
eurjchem-1706	51	37	the	the	DET
eurjchem-1706	51	38	structure	structure	NOUN
eurjchem-1706	51	39	-	-	PUNCT
eurjchem-1706	51	40	activity	activity	NOUN
eurjchem-1706	51	41	and	and	CCONJ
eurjchem-1706	51	42	the	the	DET
eurjchem-1706	51	43	optical	optical	ADJ
eurjchem-1706	51	44	properties	property	NOUN
eurjchem-1706	51	45	of	of	ADP
eurjchem-1706	51	46	the	the	DET
eurjchem-1706	51	47	studied	study	VERB
eurjchem-1706	51	48	compounds	compound	NOUN
eurjchem-1706	51	49	.	.	PUNCT
eurjchem-1706	52	1	finally	finally	ADV
eurjchem-1706	52	2	,	,	PUNCT
eurjchem-1706	52	3	global	global	ADJ
eurjchem-1706	52	4	reactivity	reactivity	NOUN
eurjchem-1706	52	5	descriptors	descriptor	NOUN
eurjchem-1706	52	6	including	include	VERB
eurjchem-1706	52	7	electronegativity	electronegativity	NOUN
eurjchem-1706	52	8	(	(	PUNCT
eurjchem-1706	52	9	x	x	NOUN
eurjchem-1706	52	10	)	)	PUNCT
eurjchem-1706	52	11	,	,	PUNCT
eurjchem-1706	52	12	hardness	hardness	X
eurjchem-1706	52	13	(	(	PUNCT
eurjchem-1706	52	14	η	η	NOUN
eurjchem-1706	52	15	)	)	PUNCT
eurjchem-1706	52	16	,	,	PUNCT
eurjchem-1706	52	17	softness	softness	NOUN
eurjchem-1706	52	18	(	(	PUNCT
eurjchem-1706	52	19	s	s	NOUN
eurjchem-1706	52	20	)	)	PUNCT
eurjchem-1706	52	21	,	,	PUNCT
eurjchem-1706	52	22	and	and	CCONJ
eurjchem-1706	52	23	electrophilicity	electrophilicity	NOUN
eurjchem-1706	52	24	(	(	PUNCT
eurjchem-1706	52	25	ω	ω	NOUN
eurjchem-1706	52	26	)	)	PUNCT
eurjchem-1706	52	27	of	of	ADP
eurjchem-1706	52	28	the	the	DET
eurjchem-1706	52	29	studied	study	VERB
eurjchem-1706	52	30	compounds	compound	NOUN
eurjchem-1706	52	31	were	be	AUX
eurjchem-1706	52	32	calculated	calculate	VERB
eurjchem-1706	52	33	and	and	CCONJ
eurjchem-1706	52	34	analyzed	analyze	VERB
eurjchem-1706	52	35	,	,	PUNCT
eurjchem-1706	52	36	while	while	SCONJ
eurjchem-1706	52	37	molecular	molecular	ADJ
eurjchem-1706	52	38	electrostatic	electrostatic	ADJ
eurjchem-1706	52	39	potential	potential	NOUN
eurjchem-1706	52	40	of	of	ADP
eurjchem-1706	52	41	molecules	molecule	NOUN
eurjchem-1706	52	42	were	be	AUX
eurjchem-1706	52	43	explored	explore	VERB
eurjchem-1706	52	44	as	as	ADV
eurjchem-1706	52	45	well	well	ADV
eurjchem-1706	52	46	.	.	PUNCT
eurjchem-1706	53	1	the	the	DET
eurjchem-1706	53	2	present	present	ADJ
eurjchem-1706	53	3	work	work	NOUN
eurjchem-1706	53	4	attempts	attempt	VERB
eurjchem-1706	53	5	to	to	PART
eurjchem-1706	53	6	provide	provide	VERB
eurjchem-1706	53	7	a	a	DET
eurjchem-1706	53	8	detailed	detailed	ADJ
eurjchem-1706	53	9	experimental	experimental	ADJ
eurjchem-1706	53	10	(	(	PUNCT
eurjchem-1706	53	11	uv	uv	NOUN
eurjchem-1706	53	12	)	)	PUNCT
eurjchem-1706	53	13	using	use	VERB
eurjchem-1706	53	14	td	td	NOUN
eurjchem-1706	53	15	-	-	PUNCT
eurjchem-1706	53	16	dft	dft	NOUN
eurjchem-1706	53	17	and	and	CCONJ
eurjchem-1706	53	18	theoretical	theoretical	ADJ
eurjchem-1706	53	19	electronic	electronic	ADJ
eurjchem-1706	53	20	structure	structure	NOUN
eurjchem-1706	53	21	bis	bis	ADJ
eurjchem-1706	53	22	-	-	NOUN
eurjchem-1706	53	23	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	53	24	/	/	SYM
eurjchem-1706	53	25	pyrazole	pyrazole	NOUN
eurjchem-1706	53	26	derivatives	derivative	NOUN
eurjchem-1706	53	27	using	use	VERB
eurjchem-1706	53	28	camb3lyp/6	camb3lyp/6	PROPN
eurjchem-1706	53	29	-	-	PUNCT
eurjchem-1706	53	30	311g(d	311g(d	PROPN
eurjchem-1706	53	31	,	,	PUNCT
eurjchem-1706	53	32	p	p	NOUN
eurjchem-1706	53	33	)	)	PUNCT
eurjchem-1706	53	34	.	.	PUNCT
eurjchem-1706	54	1	the	the	DET
eurjchem-1706	54	2	biological	biological	ADJ
eurjchem-1706	54	3	activity	activity	NOUN
eurjchem-1706	54	4	of	of	ADP
eurjchem-1706	54	5	the	the	DET
eurjchem-1706	54	6	studied	study	VERB
eurjchem-1706	54	7	compounds	compound	NOUN
eurjchem-1706	54	8	2	2	NUM
eurjchem-1706	54	9	-	-	SYM
eurjchem-1706	54	10	5	5	NUM
eurjchem-1706	54	11	was	be	AUX
eurjchem-1706	54	12	tested	test	VERB
eurjchem-1706	54	13	against	against	ADP
eurjchem-1706	54	14	gram	gram	NOUN
eurjchem-1706	54	15	positive	positive	ADJ
eurjchem-1706	54	16	,	,	PUNCT
eurjchem-1706	54	17	gram	gram	NOUN
eurjchem-1706	54	18	negative	negative	ADJ
eurjchem-1706	54	19	and	and	CCONJ
eurjchem-1706	54	20	fungi	fungus	NOUN
eurjchem-1706	54	21	.	.	PUNCT
eurjchem-1706	55	1	the	the	DET
eurjchem-1706	55	2	origin	origin	NOUN
eurjchem-1706	55	3	of	of	ADP
eurjchem-1706	55	4	each	each	DET
eurjchem-1706	55	5	absorption	absorption	NOUN
eurjchem-1706	55	6	band	band	NOUN
eurjchem-1706	55	7	is	be	AUX
eurjchem-1706	55	8	identified	identify	VERB
eurjchem-1706	55	9	and	and	CCONJ
eurjchem-1706	55	10	the	the	DET
eurjchem-1706	55	11	contributing	contribute	VERB
eurjchem-1706	55	12	configurations	configuration	NOUN
eurjchem-1706	55	13	and	and	CCONJ
eurjchem-1706	55	14	mos	mos	NOUN
eurjchem-1706	55	15	are	be	AUX
eurjchem-1706	55	16	characterized	characterize	VERB
eurjchem-1706	55	17	.	.	PUNCT
eurjchem-1706	56	1	natural	natural	ADJ
eurjchem-1706	56	2	bond	bond	NOUN
eurjchem-1706	56	3	orbital	orbital	ADJ
eurjchem-1706	56	4	analysis	analysis	NOUN
eurjchem-1706	56	5	is	be	AUX
eurjchem-1706	56	6	carried	carry	VERB
eurjchem-1706	56	7	out	out	ADP
eurjchem-1706	56	8	to	to	PART
eurjchem-1706	56	9	identify	identify	VERB
eurjchem-1706	56	10	the	the	DET
eurjchem-1706	56	11	extent	extent	NOUN
eurjchem-1706	56	12	of	of	ADP
eurjchem-1706	56	13	delocalization	delocalization	NOUN
eurjchem-1706	56	14	and	and	CCONJ
eurjchem-1706	56	15	the	the	DET
eurjchem-1706	56	16	charge	charge	NOUN
eurjchem-1706	56	17	transfer	transfer	NOUN
eurjchem-1706	56	18	of	of	ADP
eurjchem-1706	56	19	the	the	DET
eurjchem-1706	56	20	electron	electron	NOUN
eurjchem-1706	56	21	density	density	NOUN
eurjchem-1706	56	22	in	in	ADP
eurjchem-1706	56	23	the	the	DET
eurjchem-1706	56	24	studied	study	VERB
eurjchem-1706	56	25	molecular	molecular	ADJ
eurjchem-1706	56	26	systems	system	NOUN
eurjchem-1706	56	27	and	and	CCONJ
eurjchem-1706	56	28	extent	extent	NOUN
eurjchem-1706	56	29	of	of	ADP
eurjchem-1706	56	30	conjugative	conjugative	ADJ
eurjchem-1706	56	31	interaction	interaction	NOUN
eurjchem-1706	56	32	between	between	ADP
eurjchem-1706	56	33	different	different	ADJ
eurjchem-1706	56	34	subsystems	subsystem	NOUN
eurjchem-1706	56	35	of	of	ADP
eurjchem-1706	56	36	the	the	DET
eurjchem-1706	56	37	studied	study	VERB
eurjchem-1706	56	38	compounds	compound	NOUN
eurjchem-1706	56	39	.	.	PUNCT
eurjchem-1706	57	1	the	the	DET
eurjchem-1706	57	2	effect	effect	NOUN
eurjchem-1706	57	3	of	of	ADP
eurjchem-1706	57	4	solvent	solvent	ADJ
eurjchem-1706	57	5	polarity	polarity	NOUN
eurjchem-1706	57	6	on	on	ADP
eurjchem-1706	57	7	the	the	DET
eurjchem-1706	57	8	observed	observe	VERB
eurjchem-1706	57	9	spectra	spectra	NOUN
eurjchem-1706	57	10	and	and	CCONJ
eurjchem-1706	57	11	hence	hence	ADV
eurjchem-1706	57	12	,	,	PUNCT
eurjchem-1706	57	13	predicting	predict	VERB
eurjchem-1706	57	14	the	the	DET
eurjchem-1706	57	15	relative	relative	ADJ
eurjchem-1706	57	16	stabilities	stability	NOUN
eurjchem-1706	57	17	,	,	PUNCT
eurjchem-1706	57	18	extent	extent	NOUN
eurjchem-1706	57	19	of	of	ADP
eurjchem-1706	57	20	charge	charge	NOUN
eurjchem-1706	57	21	transfers	transfer	NOUN
eurjchem-1706	57	22	character	character	NOUN
eurjchem-1706	57	23	and	and	CCONJ
eurjchem-1706	57	24	assignment	assignment	NOUN
eurjchem-1706	57	25	of	of	ADP
eurjchem-1706	57	26	the	the	DET
eurjchem-1706	57	27	observed	observe	VERB
eurjchem-1706	57	28	electronic	electronic	ADJ
eurjchem-1706	57	29	transitions	transition	NOUN
eurjchem-1706	57	30	are	be	AUX
eurjchem-1706	57	31	analyzed	analyze	VERB
eurjchem-1706	57	32	.	.	PUNCT
eurjchem-1706	58	1	the	the	DET
eurjchem-1706	58	2	effect	effect	NOUN
eurjchem-1706	58	3	substituent	substituent	NOUN
eurjchem-1706	58	4	’s	’s	ADV
eurjchem-1706	58	5	of	of	ADP
eurjchem-1706	58	6	different	different	ADJ
eurjchem-1706	58	7	electron	electron	NOUN
eurjchem-1706	58	8	donating	donate	VERB
eurjchem-1706	58	9	group	group	NOUN
eurjchem-1706	58	10	(	(	PUNCT
eurjchem-1706	58	11	x	x	SYM
eurjchem-1706	58	12	=	=	SYM
eurjchem-1706	58	13	och3	och3	ADJ
eurjchem-1706	58	14	)	)	PUNCT
eurjchem-1706	58	15	and	and	CCONJ
eurjchem-1706	58	16	electron	electron	NOUN
eurjchem-1706	58	17	withdrawing	withdraw	VERB
eurjchem-1706	58	18	groups	group	NOUN
eurjchem-1706	58	19	(	(	PUNCT
eurjchem-1706	58	20	x	x	SYM
eurjchem-1706	58	21	=	=	SYM
eurjchem-1706	58	22	f	f	PROPN
eurjchem-1706	58	23	,	,	PUNCT
eurjchem-1706	58	24	no2	no2	NOUN
eurjchem-1706	58	25	and	and	CCONJ
eurjchem-1706	58	26	cl	cl	NOUN
eurjchem-1706	58	27	)	)	PUNCT
eurjchem-1706	58	28	on	on	ADP
eurjchem-1706	58	29	the	the	DET
eurjchem-1706	58	30	electronic	electronic	ADJ
eurjchem-1706	58	31	spectra	spectra	NOUN
eurjchem-1706	58	32	of	of	ADP
eurjchem-1706	58	33	the	the	DET
eurjchem-1706	58	34	studied	study	VERB
eurjchem-1706	58	35	compounds	compound	NOUN
eurjchem-1706	58	36	are	be	AUX
eurjchem-1706	58	37	discussed	discuss	VERB
eurjchem-1706	58	38	and	and	CCONJ
eurjchem-1706	58	39	analyzed	analyze	VERB
eurjchem-1706	58	40	.	.	PUNCT
eurjchem-1706	59	1	2	2	X
eurjchem-1706	59	2	.	.	X
eurjchem-1706	59	3	experimental	experimental	ADJ
eurjchem-1706	59	4	2.1	2.1	NUM
eurjchem-1706	59	5	.	.	PUNCT
eurjchem-1706	60	1	synthesis	synthesis	VERB
eurjchem-1706	60	2	the	the	DET
eurjchem-1706	60	3	compounds	compound	NOUN
eurjchem-1706	60	4	studied	study	VERB
eurjchem-1706	60	5	in	in	ADP
eurjchem-1706	60	6	this	this	DET
eurjchem-1706	60	7	work	work	NOUN
eurjchem-1706	60	8	are	be	AUX
eurjchem-1706	60	9	shown	show	VERB
eurjchem-1706	60	10	in	in	ADP
eurjchem-1706	60	11	figure	figure	NOUN
eurjchem-1706	60	12	2	2	NUM
eurjchem-1706	60	13	.	.	PUNCT
eurjchem-1706	61	1	the	the	DET
eurjchem-1706	61	2	synthesis	synthesis	NOUN
eurjchem-1706	61	3	and	and	CCONJ
eurjchem-1706	61	4	characterization	characterization	NOUN
eurjchem-1706	61	5	details	detail	NOUN
eurjchem-1706	61	6	of	of	ADP
eurjchem-1706	61	7	the	the	DET
eurjchem-1706	61	8	compounds	compound	NOUN
eurjchem-1706	61	9	1	1	NUM
eurjchem-1706	61	10	-	-	SYM
eurjchem-1706	61	11	5	5	NUM
eurjchem-1706	61	12	are	be	AUX
eurjchem-1706	61	13	presents	present	NOUN
eurjchem-1706	61	14	in	in	ADP
eurjchem-1706	61	15	literature	literature	NOUN
eurjchem-1706	61	16	[	[	X
eurjchem-1706	61	17	17	17	NUM
eurjchem-1706	61	18	]	]	PUNCT
eurjchem-1706	61	19	.	.	PUNCT
eurjchem-1706	62	1	2.2	2.2	NUM
eurjchem-1706	62	2	.	.	PUNCT
eurjchem-1706	63	1	solvents	solvent	NOUN
eurjchem-1706	63	2	polar	polar	ADJ
eurjchem-1706	63	3	(	(	PUNCT
eurjchem-1706	63	4	ethanol	ethanol	NOUN
eurjchem-1706	63	5	)	)	PUNCT
eurjchem-1706	63	6	and	and	CCONJ
eurjchem-1706	63	7	non	non	ADJ
eurjchem-1706	63	8	-	-	ADJ
eurjchem-1706	63	9	polar	polar	ADJ
eurjchem-1706	63	10	(	(	PUNCT
eurjchem-1706	63	11	dioxane	dioxane	NOUN
eurjchem-1706	63	12	)	)	PUNCT
eurjchem-1706	63	13	solvents	solvent	NOUN
eurjchem-1706	63	14	were	be	AUX
eurjchem-1706	63	15	obtained	obtain	VERB
eurjchem-1706	63	16	from	from	ADP
eurjchem-1706	63	17	merck	merck	PROPN
eurjchem-1706	63	18	,	,	PUNCT
eurjchem-1706	63	19	ar	ar	NOUN
eurjchem-1706	63	20	-	-	NOUN
eurjchem-1706	63	21	grade	grade	NOUN
eurjchem-1706	63	22	,	,	PUNCT
eurjchem-1706	63	23	and	and	CCONJ
eurjchem-1706	63	24	were	be	AUX
eurjchem-1706	63	25	used	use	VERB
eurjchem-1706	63	26	without	without	ADP
eurjchem-1706	63	27	further	further	ADJ
eurjchem-1706	63	28	purification	purification	NOUN
eurjchem-1706	63	29	.	.	PUNCT
eurjchem-1706	64	1	2.3	2.3	NUM
eurjchem-1706	64	2	.	.	PUNCT
eurjchem-1706	64	3	apparatus	apparatus	VERB
eurjchem-1706	64	4	the	the	DET
eurjchem-1706	64	5	electronic	electronic	ADJ
eurjchem-1706	64	6	absorption	absorption	NOUN
eurjchem-1706	64	7	spectra	spectra	NOUN
eurjchem-1706	64	8	were	be	AUX
eurjchem-1706	64	9	measured	measure	VERB
eurjchem-1706	64	10	using	use	VERB
eurjchem-1706	64	11	a	a	DET
eurjchem-1706	64	12	perkin	perkin	PROPN
eurjchem-1706	64	13	elmer	elmer	PROPN
eurjchem-1706	64	14	lambda	lambda	PROPN
eurjchem-1706	64	15	4b	4b	PROPN
eurjchem-1706	64	16	spectrophotometer	spectrophotometer	NOUN
eurjchem-1706	64	17	using	use	VERB
eurjchem-1706	64	18	1.0	1.0	NUM
eurjchem-1706	64	19	cm	cm	NUM
eurjchem-1706	64	20	fused	fuse	VERB
eurjchem-1706	64	21	quartz	quartz	NOUN
eurjchem-1706	64	22	cells	cell	NOUN
eurjchem-1706	64	23	.	.	PUNCT
eurjchem-1706	65	1	the	the	DET
eurjchem-1706	65	2	machine	machine	NOUN
eurjchem-1706	65	3	records	record	VERB
eurjchem-1706	65	4	linearly	linearly	ADV
eurjchem-1706	65	5	the	the	DET
eurjchem-1706	65	6	percent	percent	NOUN
eurjchem-1706	65	7	of	of	ADP
eurjchem-1706	65	8	transmittance	transmittance	NOUN
eurjchem-1706	65	9	over	over	ADP
eurjchem-1706	65	10	the	the	DET
eurjchem-1706	65	11	range	range	NOUN
eurjchem-1706	65	12	200	200	NUM
eurjchem-1706	65	13	-	-	SYM
eurjchem-1706	65	14	900	900	NUM
eurjchem-1706	65	15	nm	nm	NOUN
eurjchem-1706	65	16	.	.	PUNCT
eurjchem-1706	66	1	2.4	2.4	NUM
eurjchem-1706	66	2	.	.	PUNCT
eurjchem-1706	67	1	antimicrobial	antimicrobial	ADJ
eurjchem-1706	67	2	study	study	NOUN
eurjchem-1706	67	3	biological	biological	ADJ
eurjchem-1706	67	4	activities	activity	NOUN
eurjchem-1706	67	5	of	of	ADP
eurjchem-1706	67	6	synthesized	synthesize	VERB
eurjchem-1706	67	7	bis	bis	ADJ
eurjchem-1706	67	8	-	-	ADJ
eurjchem-1706	67	9	spiropipridinon/	spiropipridinon/	NUM
eurjchem-1706	67	10	pyrazole	pyrazole	NOUN
eurjchem-1706	67	11	derivatives	derivative	NOUN
eurjchem-1706	67	12	compounds	compound	NOUN
eurjchem-1706	67	13	were	be	AUX
eurjchem-1706	67	14	studied	study	VERB
eurjchem-1706	67	15	for	for	ADP
eurjchem-1706	67	16	antibacterial	antibacterial	ADJ
eurjchem-1706	67	17	and	and	CCONJ
eurjchem-1706	67	18	antifungal	antifungal	ADJ
eurjchem-1706	67	19	properties	property	NOUN
eurjchem-1706	67	20	against	against	ADP
eurjchem-1706	67	21	different	different	ADJ
eurjchem-1706	67	22	types	type	NOUN
eurjchem-1706	67	23	of	of	ADP
eurjchem-1706	67	24	bacteria	bacteria	NOUN
eurjchem-1706	67	25	;	;	PUNCT
eurjchem-1706	67	26	second	second	ADJ
eurjchem-1706	67	27	-	-	PUNCT
eurjchem-1706	67	28	order	order	NOUN
eurjchem-1706	67	29	non	non	ADJ
eurjchem-1706	67	30	-	-	ADJ
eurjchem-1706	67	31	linear	linear	ADJ
eurjchem-1706	67	32	crystal	crystal	NOUN
eurjchem-1706	67	33	2018	2018	NUM
eurjchem-1706	67	34	–	–	PUNCT
eurjchem-1706	67	35	european	european	ADJ
eurjchem-1706	67	36	journal	journal	NOUN
eurjchem-1706	67	37	of	of	ADP
eurjchem-1706	67	38	chemistry	chemistry	NOUN
eurjchem-1706	67	39	–	–	PUNCT
eurjchem-1706	67	40	cc	cc	NOUN
eurjchem-1706	67	41	by	by	ADP
eurjchem-1706	67	42	nc	nc	PROPN
eurjchem-1706	67	43	–	–	PUNCT
eurjchem-1706	67	44	doi	doi	PROPN
eurjchem-1706	67	45	:	:	PUNCT
eurjchem-1706	67	46	10.5155	10.5155	NUM
eurjchem-1706	67	47	/	/	SYM
eurjchem-1706	67	48	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	67	49	-	-	PUNCT
eurjchem-1706	67	50	302.1706	302.1706	NUM
eurjchem-1706	67	51	shimaa	shimaa	NOUN
eurjchem-1706	67	52	abdel	abdel	PROPN
eurjchem-1706	67	53	halim	halim	PROPN
eurjchem-1706	67	54	/	/	SYM
eurjchem-1706	67	55	european	european	PROPN
eurjchem-1706	67	56	journal	journal	PROPN
eurjchem-1706	67	57	of	of	ADP
eurjchem-1706	67	58	chemistry	chemistry	NOUN
eurjchem-1706	67	59	9	9	NUM
eurjchem-1706	67	60	(	(	PUNCT
eurjchem-1706	67	61	4	4	NUM
eurjchem-1706	67	62	)	)	PUNCT
eurjchem-1706	67	63	(	(	PUNCT
eurjchem-1706	67	64	2018	2018	NUM
eurjchem-1706	67	65	)	)	PUNCT
eurjchem-1706	67	66	287	287	NUM
eurjchem-1706	67	67	-	-	SYM
eurjchem-1706	67	68	302	302	NUM
eurjchem-1706	67	69	289	289	NUM
eurjchem-1706	67	70	gram	gram	NOUN
eurjchem-1706	67	71	positive	positive	ADJ
eurjchem-1706	67	72	s.	s.	PROPN
eurjchem-1706	67	73	aureus	aureus	PROPN
eurjchem-1706	67	74	(	(	PUNCT
eurjchem-1706	67	75	atcc6538	atcc6538	PROPN
eurjchem-1706	67	76	)	)	PUNCT
eurjchem-1706	67	77	,	,	PUNCT
eurjchem-1706	67	78	and	and	CCONJ
eurjchem-1706	67	79	e.	e.	PROPN
eurjchem-1706	67	80	coli	coli	PROPN
eurjchem-1706	67	81	(	(	PUNCT
eurjchem-1706	67	82	atcc10231	atcc10231	PROPN
eurjchem-1706	67	83	)	)	PUNCT
eurjchem-1706	67	84	and	and	CCONJ
eurjchem-1706	68	1	gram	gram	NOUN
eurjchem-1706	68	2	-	-	PUNCT
eurjchem-1706	68	3	negative	negative	ADJ
eurjchem-1706	68	4	k.	k.	NOUN
eurjchem-1706	68	5	pneumonia	pneumonia	NOUN
eurjchem-1706	68	6	(	(	PUNCT
eurjchem-1706	68	7	atcc	atcc	PROPN
eurjchem-1706	68	8	28737	28737	NUM
eurjchem-1706	68	9	)	)	PUNCT
eurjchem-1706	68	10	and	and	CCONJ
eurjchem-1706	68	11	p.	p.	NOUN
eurjchem-1706	68	12	vulgaris	vulgaris	NOUN
eurjchem-1706	68	13	(	(	PUNCT
eurjchem-1706	68	14	atcc	atcc	NOUN
eurjchem-1706	68	15	547732	547732	NUM
eurjchem-1706	68	16	)	)	PUNCT
eurjchem-1706	68	17	,	,	PUNCT
eurjchem-1706	68	18	and	and	CCONJ
eurjchem-1706	68	19	c.	c.	PROPN
eurjchem-1706	68	20	albicans	albican	NOUN
eurjchem-1706	68	21	(	(	PUNCT
eurjchem-1706	68	22	atcc	atcc	NOUN
eurjchem-1706	68	23	253674	253674	NUM
eurjchem-1706	68	24	)	)	PUNCT
eurjchem-1706	68	25	for	for	ADP
eurjchem-1706	68	26	fungus	fungus	NOUN
eurjchem-1706	68	27	.	.	PUNCT
eurjchem-1706	69	1	2.5	2.5	NUM
eurjchem-1706	69	2	.	.	PUNCT
eurjchem-1706	70	1	computational	computational	ADJ
eurjchem-1706	70	2	method	method	NOUN
eurjchem-1706	70	3	calculations	calculation	NOUN
eurjchem-1706	70	4	have	have	AUX
eurjchem-1706	70	5	been	be	AUX
eurjchem-1706	70	6	performed	perform	VERB
eurjchem-1706	70	7	using	use	VERB
eurjchem-1706	70	8	khon	khon	PROPN
eurjchem-1706	70	9	-	-	PUNCT
eurjchem-1706	70	10	sham᾿s	sham᾿	NOUN
eurjchem-1706	70	11	dft	dft	PROPN
eurjchem-1706	70	12	method	method	NOUN
eurjchem-1706	70	13	subjected	subject	VERB
eurjchem-1706	70	14	to	to	ADP
eurjchem-1706	70	15	the	the	DET
eurjchem-1706	70	16	gradient	gradient	NOUN
eurjchem-1706	70	17	-	-	PUNCT
eurjchem-1706	70	18	corrected	correct	VERB
eurjchem-1706	70	19	hybrid	hybrid	ADJ
eurjchem-1706	70	20	density	density	NOUN
eurjchem-1706	70	21	functional	functional	ADJ
eurjchem-1706	70	22	b3lyp	b3lyp	X
eurjchem-1706	70	23	method	method	NOUN
eurjchem-1706	70	24	[	[	X
eurjchem-1706	70	25	29,30	29,30	NUM
eurjchem-1706	70	26	]	]	PUNCT
eurjchem-1706	70	27	.	.	PUNCT
eurjchem-1706	71	1	this	this	DET
eurjchem-1706	71	2	function	function	NOUN
eurjchem-1706	71	3	is	be	AUX
eurjchem-1706	71	4	a	a	DET
eurjchem-1706	71	5	combination	combination	NOUN
eurjchem-1706	71	6	of	of	ADP
eurjchem-1706	71	7	the	the	DET
eurjchem-1706	71	8	becke᾿s	becke᾿s	NOUN
eurjchem-1706	71	9	three	three	NUM
eurjchem-1706	71	10	parameters	parameter	NOUN
eurjchem-1706	71	11	non	non	ADJ
eurjchem-1706	71	12	-	-	ADJ
eurjchem-1706	71	13	local	local	ADJ
eurjchem-1706	71	14	exchange	exchange	NOUN
eurjchem-1706	71	15	potential	potential	NOUN
eurjchem-1706	71	16	with	with	ADP
eurjchem-1706	71	17	the	the	DET
eurjchem-1706	71	18	non	non	ADJ
eurjchem-1706	71	19	-	-	ADJ
eurjchem-1706	71	20	local	local	ADJ
eurjchem-1706	71	21	correlation	correlation	NOUN
eurjchem-1706	71	22	functional	functional	ADJ
eurjchem-1706	71	23	of	of	ADP
eurjchem-1706	71	24	lee	lee	PROPN
eurjchem-1706	71	25	et	et	PROPN
eurjchem-1706	71	26	al	al	PROPN
eurjchem-1706	71	27	.	.	PUNCT
eurjchem-1706	72	1	[	[	X
eurjchem-1706	72	2	30	30	NUM
eurjchem-1706	72	3	]	]	PUNCT
eurjchem-1706	72	4	.	.	PUNCT
eurjchem-1706	73	1	for	for	ADP
eurjchem-1706	73	2	each	each	DET
eurjchem-1706	73	3	structure	structure	NOUN
eurjchem-1706	73	4	,	,	PUNCT
eurjchem-1706	73	5	a	a	DET
eurjchem-1706	73	6	full	full	ADJ
eurjchem-1706	73	7	geometry	geometry	NOUN
eurjchem-1706	73	8	optimization	optimization	NOUN
eurjchem-1706	73	9	was	be	AUX
eurjchem-1706	73	10	performed	perform	VERB
eurjchem-1706	73	11	using	use	VERB
eurjchem-1706	73	12	this	this	DET
eurjchem-1706	73	13	function	function	NOUN
eurjchem-1706	73	14	[	[	X
eurjchem-1706	73	15	30	30	NUM
eurjchem-1706	73	16	]	]	PUNCT
eurjchem-1706	73	17	and	and	CCONJ
eurjchem-1706	73	18	the	the	DET
eurjchem-1706	73	19	6	6	NUM
eurjchem-1706	73	20	-	-	SYM
eurjchem-1706	73	21	311g(p	311g(p	NUM
eurjchem-1706	73	22	,	,	PUNCT
eurjchem-1706	73	23	d	d	NOUN
eurjchem-1706	73	24	)	)	PUNCT
eurjchem-1706	73	25	basis	basis	NOUN
eurjchem-1706	73	26	set	set	NOUN
eurjchem-1706	73	27	[	[	X
eurjchem-1706	73	28	31	31	NUM
eurjchem-1706	73	29	]	]	PUNCT
eurjchem-1706	73	30	as	as	SCONJ
eurjchem-1706	73	31	implemented	implement	VERB
eurjchem-1706	73	32	by	by	ADP
eurjchem-1706	73	33	gaussian	gaussian	ADJ
eurjchem-1706	73	34	09	09	NUM
eurjchem-1706	73	35	package	package	NOUN
eurjchem-1706	73	36	[	[	X
eurjchem-1706	73	37	32	32	NUM
eurjchem-1706	73	38	]	]	PUNCT
eurjchem-1706	73	39	.	.	PUNCT
eurjchem-1706	74	1	all	all	DET
eurjchem-1706	74	2	geometries	geometry	NOUN
eurjchem-1706	74	3	were	be	AUX
eurjchem-1706	74	4	visualized	visualize	VERB
eurjchem-1706	74	5	either	either	CCONJ
eurjchem-1706	74	6	using	use	VERB
eurjchem-1706	74	7	gaussview	gaussview	NOUN
eurjchem-1706	74	8	5.0.9	5.0.9	NUM
eurjchem-1706	74	9	[	[	X
eurjchem-1706	74	10	33	33	NUM
eurjchem-1706	74	11	]	]	PUNCT
eurjchem-1706	74	12	or	or	CCONJ
eurjchem-1706	74	13	chemcraft	chemcraft	NOUN
eurjchem-1706	74	14	1.6	1.6	NUM
eurjchem-1706	74	15	[	[	SYM
eurjchem-1706	74	16	34	34	NUM
eurjchem-1706	74	17	]	]	PUNCT
eurjchem-1706	74	18	software	software	NOUN
eurjchem-1706	74	19	packages	package	NOUN
eurjchem-1706	74	20	.	.	PUNCT
eurjchem-1706	75	1	the	the	DET
eurjchem-1706	75	2	densities	density	NOUN
eurjchem-1706	75	3	of	of	ADP
eurjchem-1706	75	4	states	state	NOUN
eurjchem-1706	75	5	were	be	AUX
eurjchem-1706	75	6	calculated	calculate	VERB
eurjchem-1706	75	7	by	by	ADP
eurjchem-1706	75	8	using	use	VERB
eurjchem-1706	75	9	the	the	DET
eurjchem-1706	75	10	gausssum	gausssum	NOUN
eurjchem-1706	75	11	2.2.5	2.2.5	NUM
eurjchem-1706	75	12	program	program	NOUN
eurjchem-1706	75	13	[	[	X
eurjchem-1706	75	14	35	35	NUM
eurjchem-1706	75	15	]	]	PUNCT
eurjchem-1706	75	16	.	.	PUNCT
eurjchem-1706	76	1	no	no	DET
eurjchem-1706	76	2	symmetry	symmetry	NOUN
eurjchem-1706	76	3	constrains	constrain	NOUN
eurjchem-1706	76	4	were	be	AUX
eurjchem-1706	76	5	applied	apply	VERB
eurjchem-1706	76	6	during	during	ADP
eurjchem-1706	76	7	the	the	DET
eurjchem-1706	76	8	geometry	geometry	NOUN
eurjchem-1706	76	9	optimization	optimization	NOUN
eurjchem-1706	76	10	.	.	PUNCT
eurjchem-1706	77	1	the	the	DET
eurjchem-1706	77	2	electronic	electronic	ADJ
eurjchem-1706	77	3	transition	transition	NOUN
eurjchem-1706	77	4	properties	property	NOUN
eurjchem-1706	77	5	which	which	PRON
eurjchem-1706	77	6	include	include	VERB
eurjchem-1706	77	7	the	the	DET
eurjchem-1706	77	8	maximum	maximum	ADJ
eurjchem-1706	77	9	excitation	excitation	NOUN
eurjchem-1706	77	10	wavelength	wavelength	NOUN
eurjchem-1706	77	11	(	(	PUNCT
eurjchem-1706	77	12	λmax	λmax	NOUN
eurjchem-1706	77	13	)	)	PUNCT
eurjchem-1706	77	14	and	and	CCONJ
eurjchem-1706	77	15	relative	relative	ADJ
eurjchem-1706	77	16	intensities	intensity	NOUN
eurjchem-1706	77	17	(	(	PUNCT
eurjchem-1706	77	18	oscillator	oscillator	NOUN
eurjchem-1706	77	19	strengths	strength	NOUN
eurjchem-1706	77	20	,	,	PUNCT
eurjchem-1706	77	21	f	f	X
eurjchem-1706	77	22	)	)	PUNCT
eurjchem-1706	77	23	,	,	PUNCT
eurjchem-1706	77	24	were	be	AUX
eurjchem-1706	77	25	obtained	obtain	VERB
eurjchem-1706	77	26	by	by	ADP
eurjchem-1706	77	27	the	the	DET
eurjchem-1706	77	28	time	time	NOUN
eurjchem-1706	77	29	dependant	dependant	ADJ
eurjchem-1706	77	30	density	density	NOUN
eurjchem-1706	77	31	functional	functional	ADJ
eurjchem-1706	77	32	theory	theory	NOUN
eurjchem-1706	77	33	(	(	PUNCT
eurjchem-1706	77	34	td	td	NOUN
eurjchem-1706	77	35	-	-	PUNCT
eurjchem-1706	77	36	dft	dft	NOUN
eurjchem-1706	77	37	)	)	PUNCT
eurjchem-1706	78	1	[	[	X
eurjchem-1706	78	2	36	36	NUM
eurjchem-1706	78	3	]	]	PUNCT
eurjchem-1706	78	4	using	use	VERB
eurjchem-1706	78	5	“	"	PUNCT
eurjchem-1706	78	6	a	a	DET
eurjchem-1706	78	7	new	new	ADJ
eurjchem-1706	78	8	hybrid	hybrid	ADJ
eurjchem-1706	78	9	exchange	exchange	NOUN
eurjchem-1706	78	10	-	-	PUNCT
eurjchem-1706	78	11	correlation	correlation	NOUN
eurjchem-1706	78	12	functional	functional	ADJ
eurjchem-1706	78	13	using	use	VERB
eurjchem-1706	78	14	the	the	DET
eurjchem-1706	78	15	coulomb	coulomb	NOUN
eurjchem-1706	78	16	-	-	PUNCT
eurjchem-1706	78	17	attenuating	attenuate	VERB
eurjchem-1706	78	18	method	method	NOUN
eurjchem-1706	78	19	(	(	PUNCT
eurjchem-1706	78	20	cam	cam	NOUN
eurjchem-1706	78	21	-	-	PUNCT
eurjchem-1706	78	22	b3lyp	b3lyp	NOUN
eurjchem-1706	78	23	)	)	PUNCT
eurjchem-1706	78	24	,	,	PUNCT
eurjchem-1706	78	25	”	"	PUNCT
eurjchem-1706	78	26	at	at	ADP
eurjchem-1706	78	27	the	the	DET
eurjchem-1706	78	28	6	6	NUM
eurjchem-1706	78	29	-	-	SYM
eurjchem-1706	78	30	311g(d	311g(d	NUM
eurjchem-1706	78	31	,	,	PUNCT
eurjchem-1706	78	32	p	p	NOUN
eurjchem-1706	78	33	)	)	PUNCT
eurjchem-1706	78	34	bases	basis	NOUN
eurjchem-1706	78	35	set	set	VERB
eurjchem-1706	78	36	[	[	X
eurjchem-1706	78	37	37	37	NUM
eurjchem-1706	78	38	]	]	PUNCT
eurjchem-1706	78	39	.	.	PUNCT
eurjchem-1706	79	1	the	the	DET
eurjchem-1706	79	2	population	population	NOUN
eurjchem-1706	79	3	analysis	analysis	NOUN
eurjchem-1706	79	4	has	have	AUX
eurjchem-1706	79	5	also	also	ADV
eurjchem-1706	79	6	been	be	AUX
eurjchem-1706	79	7	performed	perform	VERB
eurjchem-1706	79	8	by	by	ADP
eurjchem-1706	79	9	the	the	DET
eurjchem-1706	79	10	natural	natural	ADJ
eurjchem-1706	79	11	bond	bond	NOUN
eurjchem-1706	79	12	orbital	orbital	ADJ
eurjchem-1706	79	13	method	method	NOUN
eurjchem-1706	79	14	[	[	X
eurjchem-1706	79	15	38	38	NUM
eurjchem-1706	79	16	]	]	PUNCT
eurjchem-1706	79	17	at	at	ADP
eurjchem-1706	79	18	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	79	19	-	-	NOUN
eurjchem-1706	79	20	311g(d	311g(d	NUM
eurjchem-1706	79	21	,	,	PUNCT
eurjchem-1706	79	22	p	p	NOUN
eurjchem-1706	79	23	)	)	PUNCT
eurjchem-1706	79	24	level	level	NOUN
eurjchem-1706	79	25	of	of	ADP
eurjchem-1706	79	26	theory	theory	NOUN
eurjchem-1706	79	27	using	use	VERB
eurjchem-1706	79	28	natural	natural	ADJ
eurjchem-1706	79	29	bond	bond	NOUN
eurjchem-1706	79	30	orbital	orbital	NOUN
eurjchem-1706	79	31	under	under	ADP
eurjchem-1706	79	32	gaussian	gaussian	ADJ
eurjchem-1706	79	33	09	09	NUM
eurjchem-1706	79	34	program	program	NOUN
eurjchem-1706	79	35	package	package	NOUN
eurjchem-1706	79	36	.	.	PUNCT
eurjchem-1706	80	1	the	the	DET
eurjchem-1706	80	2	second	second	ADJ
eurjchem-1706	80	3	-	-	PUNCT
eurjchem-1706	80	4	order	order	NOUN
eurjchem-1706	80	5	fock	fock	ADJ
eurjchem-1706	80	6	matrix	matrix	NOUN
eurjchem-1706	80	7	was	be	AUX
eurjchem-1706	80	8	used	use	VERB
eurjchem-1706	80	9	to	to	PART
eurjchem-1706	80	10	evaluate	evaluate	VERB
eurjchem-1706	80	11	the	the	DET
eurjchem-1706	80	12	donor	donor	NOUN
eurjchem-1706	80	13	-	-	PUNCT
eurjchem-1706	80	14	acceptor	acceptor	NOUN
eurjchem-1706	80	15	interactions	interaction	NOUN
eurjchem-1706	80	16	in	in	ADP
eurjchem-1706	80	17	the	the	DET
eurjchem-1706	80	18	nbo	nbo	PROPN
eurjchem-1706	80	19	basis	basis	NOUN
eurjchem-1706	81	1	[	[	X
eurjchem-1706	81	2	39	39	NUM
eurjchem-1706	81	3	]	]	PUNCT
eurjchem-1706	81	4	.	.	PUNCT
eurjchem-1706	82	1	for	for	ADP
eurjchem-1706	82	2	each	each	DET
eurjchem-1706	82	3	donor	donor	NOUN
eurjchem-1706	82	4	(	(	PUNCT
eurjchem-1706	82	5	i	i	NOUN
eurjchem-1706	82	6	)	)	PUNCT
eurjchem-1706	82	7	and	and	CCONJ
eurjchem-1706	82	8	acceptor	acceptor	NOUN
eurjchem-1706	82	9	(	(	PUNCT
eurjchem-1706	82	10	j	j	PROPN
eurjchem-1706	82	11	)	)	PUNCT
eurjchem-1706	82	12	,	,	PUNCT
eurjchem-1706	82	13	the	the	DET
eurjchem-1706	82	14	stabilization	stabilization	NOUN
eurjchem-1706	82	15	energy	energy	NOUN
eurjchem-1706	82	16	e2	e2	PROPN
eurjchem-1706	82	17	associated	associate	VERB
eurjchem-1706	82	18	with	with	ADP
eurjchem-1706	82	19	the	the	DET
eurjchem-1706	82	20	delocalization	delocalization	NOUN
eurjchem-1706	82	21	i	i	PRON
eurjchem-1706	82	22	→	→	SYM
eurjchem-1706	82	23	j	j	PROPN
eurjchem-1706	82	24	is	be	AUX
eurjchem-1706	82	25	estimated	estimate	VERB
eurjchem-1706	82	26	as	as	ADP
eurjchem-1706	82	27	𝐸𝐸2	𝐸𝐸2	PROPN
eurjchem-1706	82	28	=	=	PUNCT
eurjchem-1706	82	29	δ𝐸𝐸𝑖𝑖j	δ𝐸𝐸𝑖𝑖j	NOUN
eurjchem-1706	82	30	=	=	SYM
eurjchem-1706	82	31	𝑞𝑞𝑖𝑖	𝑞𝑞𝑖𝑖	NOUN
eurjchem-1706	82	32	(	(	PUNCT
eurjchem-1706	82	33	𝐹𝐹	𝐹𝐹	PROPN
eurjchem-1706	82	34	(	(	PUNCT
eurjchem-1706	82	35	𝑖𝑖j	𝑖𝑖j	CCONJ
eurjchem-1706	82	36	)	)	PUNCT
eurjchem-1706	82	37	2	2	NUM
eurjchem-1706	82	38	/𝜀𝜀𝑗𝑗–𝜀𝜀𝑖𝑖	/𝜀𝜀𝑗𝑗–𝜀𝜀𝑖𝑖	NOUN
eurjchem-1706	82	39	)	)	PUNCT
eurjchem-1706	82	40	(	(	PUNCT
eurjchem-1706	82	41	1	1	X
eurjchem-1706	82	42	)	)	PUNCT
eurjchem-1706	82	43	where	where	SCONJ
eurjchem-1706	82	44	𝑞𝑞𝑖𝑖	𝑞𝑞𝑖𝑖	NOUN
eurjchem-1706	82	45	is	be	AUX
eurjchem-1706	82	46	the	the	DET
eurjchem-1706	82	47	donor	donor	NOUN
eurjchem-1706	82	48	orbital	orbital	ADJ
eurjchem-1706	82	49	occupancy	occupancy	NOUN
eurjchem-1706	82	50	,	,	PUNCT
eurjchem-1706	82	51	𝜀𝜀𝑖𝑖	𝜀𝜀𝑖𝑖	NOUN
eurjchem-1706	82	52	and	and	CCONJ
eurjchem-1706	82	53	𝜀𝜀𝑗𝑗are	𝜀𝜀𝑗𝑗are	VERB
eurjchem-1706	82	54	diagonal	diagonal	ADJ
eurjchem-1706	82	55	elements	element	NOUN
eurjchem-1706	82	56	and	and	CCONJ
eurjchem-1706	82	57	(	(	PUNCT
eurjchem-1706	82	58	𝑖𝑖j)is	𝑖𝑖j)is	VERB
eurjchem-1706	82	59	the	the	DET
eurjchem-1706	82	60	off	off	ADV
eurjchem-1706	82	61	-	-	PUNCT
eurjchem-1706	82	62	diagonal	diagonal	ADJ
eurjchem-1706	82	63	nbo	nbo	NOUN
eurjchem-1706	82	64	fock	fock	ADJ
eurjchem-1706	82	65	matrix	matrix	NOUN
eurjchem-1706	82	66	element	element	NOUN
eurjchem-1706	82	67	.	.	PUNCT
eurjchem-1706	83	1	also	also	ADV
eurjchem-1706	83	2	,	,	PUNCT
eurjchem-1706	83	3	the	the	DET
eurjchem-1706	83	4	total	total	ADJ
eurjchem-1706	83	5	static	static	ADJ
eurjchem-1706	83	6	dipole	dipole	NOUN
eurjchem-1706	83	7	moment	moment	NOUN
eurjchem-1706	83	8	(	(	PUNCT
eurjchem-1706	83	9	𝜇𝜇	𝜇𝜇	NOUN
eurjchem-1706	83	10	)	)	PUNCT
eurjchem-1706	83	11	,	,	PUNCT
eurjchem-1706	83	12	⟨δ𝛼𝛼⟩	⟨δ𝛼𝛼⟩	PROPN
eurjchem-1706	83	13	,	,	PUNCT
eurjchem-1706	83	14	⟨𝛽𝛽⟩	⟨𝛽𝛽⟩	NOUN
eurjchem-1706	83	15	,	,	PUNCT
eurjchem-1706	83	16	values	value	NOUN
eurjchem-1706	83	17	were	be	AUX
eurjchem-1706	83	18	calculated	calculate	VERB
eurjchem-1706	83	19	by	by	ADP
eurjchem-1706	83	20	using	use	VERB
eurjchem-1706	83	21	the	the	DET
eurjchem-1706	83	22	following	follow	VERB
eurjchem-1706	83	23	equations	equation	NOUN
eurjchem-1706	83	24	[	[	X
eurjchem-1706	83	25	40	40	NUM
eurjchem-1706	83	26	-	-	SYM
eurjchem-1706	83	27	42	42	NUM
eurjchem-1706	83	28	]	]	PUNCT
eurjchem-1706	83	29	;	;	PUNCT
eurjchem-1706	83	30	𝜇𝜇=	𝜇𝜇=	X
eurjchem-1706	83	31	(	(	PUNCT
eurjchem-1706	83	32	𝜇𝜇2𝑥𝑥+	𝜇𝜇2𝑥𝑥+	NOUN
eurjchem-1706	83	33	𝜇𝜇2𝑦𝑦+	𝜇𝜇2𝑦𝑦+	PROPN
eurjchem-1706	83	34	𝜇𝜇2𝑧𝑧	𝜇𝜇2𝑧𝑧	NOUN
eurjchem-1706	83	35	)	)	PUNCT
eurjchem-1706	83	36	½	½	NOUN
eurjchem-1706	83	37	(	(	PUNCT
eurjchem-1706	83	38	2	2	NUM
eurjchem-1706	83	39	)	)	PUNCT
eurjchem-1706	83	40	⟨𝛼𝛼⟩	⟨𝛼𝛼⟩	NOUN
eurjchem-1706	84	1	=	=	NOUN
eurjchem-1706	84	2	1/3(𝛼𝛼𝑥𝑥𝑥𝑥+	1/3(𝛼𝛼𝑥𝑥𝑥𝑥+	NUM
eurjchem-1706	84	3	𝛼𝛼𝑦𝑦𝑦𝑦+	𝛼𝛼𝑦𝑦𝑦𝑦+	X
eurjchem-1706	84	4	𝛼𝛼𝑧𝑧𝑧𝑧	𝛼𝛼𝑧𝑧𝑧𝑧	PROPN
eurjchem-1706	84	5	)	)	PUNCT
eurjchem-1706	84	6	(	(	PUNCT
eurjchem-1706	84	7	3	3	X
eurjchem-1706	84	8	)	)	PUNCT
eurjchem-1706	84	9	δ𝛼𝛼=((𝛼𝛼𝑥𝑥𝑥𝑥−𝛼𝛼𝑦𝑦𝑦𝑦	δ𝛼𝛼=((𝛼𝛼𝑥𝑥𝑥𝑥−𝛼𝛼𝑦𝑦𝑦𝑦	PROPN
eurjchem-1706	84	10	)	)	PUNCT
eurjchem-1706	84	11	2	2	NUM
eurjchem-1706	84	12	+	+	CCONJ
eurjchem-1706	84	13	(	(	PUNCT
eurjchem-1706	84	14	𝛼𝛼𝑦𝑦𝑦𝑦−𝛼𝛼𝑧𝑧𝑧𝑧	𝛼𝛼𝑦𝑦𝑦𝑦−𝛼𝛼𝑧𝑧𝑧𝑧	NOUN
eurjchem-1706	84	15	)	)	PUNCT
eurjchem-1706	84	16	2	2	NUM
eurjchem-1706	84	17	+	+	CCONJ
eurjchem-1706	84	18	(	(	PUNCT
eurjchem-1706	84	19	𝛼𝛼𝑧𝑧𝑧𝑧−𝛼𝛼𝑥𝑥𝑥𝑥	𝛼𝛼𝑧𝑧𝑧𝑧−𝛼𝛼𝑥𝑥𝑥𝑥	NUM
eurjchem-1706	84	20	)	)	PUNCT
eurjchem-1706	84	21	2/2)1/2	2/2)1/2	NUM
eurjchem-1706	84	22	(	(	PUNCT
eurjchem-1706	84	23	4	4	NUM
eurjchem-1706	84	24	)	)	PUNCT
eurjchem-1706	84	25	⟨𝛽𝛽⟩	⟨𝛽𝛽⟩	NOUN
eurjchem-1706	85	1	=	=	SYM
eurjchem-1706	85	2	(	(	PUNCT
eurjchem-1706	85	3	𝛽𝛽2𝑥𝑥+	𝛽𝛽2𝑥𝑥+	PROPN
eurjchem-1706	85	4	𝛽𝛽2𝑦𝑦+	𝛽𝛽2𝑦𝑦+	NOUN
eurjchem-1706	85	5	𝛽𝛽2𝑧𝑧)1/2	𝛽𝛽2𝑧𝑧)1/2	NOUN
eurjchem-1706	85	6	(	(	PUNCT
eurjchem-1706	85	7	5	5	NUM
eurjchem-1706	85	8	)	)	PUNCT
eurjchem-1706	85	9	where	where	SCONJ
eurjchem-1706	85	10	,	,	PUNCT
eurjchem-1706	85	11	𝛽𝛽𝑥𝑥=	𝛽𝛽𝑥𝑥=	NUM
eurjchem-1706	85	12	𝛽𝛽𝑥𝑥𝑥𝑥𝑥𝑥+	𝛽𝛽𝑥𝑥𝑥𝑥𝑥𝑥+	PART
eurjchem-1706	85	13	𝛽𝛽𝑥𝑥𝑦𝑦𝑦𝑦+	𝛽𝛽𝑥𝑥𝑦𝑦𝑦𝑦+	PROPN
eurjchem-1706	85	14	𝛽𝛽𝑥𝑥𝑧𝑧𝑧𝑧	𝛽𝛽𝑥𝑥𝑧𝑧𝑧𝑧	NOUN
eurjchem-1706	85	15	,	,	PUNCT
eurjchem-1706	85	16	𝛽𝛽𝑦𝑦=	𝛽𝛽𝑦𝑦=	NUM
eurjchem-1706	85	17	𝛽𝛽𝑦𝑦𝑦𝑦𝑦𝑦+	𝛽𝛽𝑦𝑦𝑦𝑦𝑦𝑦+	PROPN
eurjchem-1706	85	18	𝛽𝛽𝑥𝑥𝑥𝑥𝑦𝑦+	𝛽𝛽𝑥𝑥𝑥𝑥𝑦𝑦+	ADJ
eurjchem-1706	85	19	𝛽𝛽𝑦𝑦𝑧𝑧𝑧𝑧	𝛽𝛽𝑦𝑦𝑧𝑧𝑧𝑧	PROPN
eurjchem-1706	85	20	,	,	PUNCT
eurjchem-1706	85	21	𝛽𝛽𝑧𝑧=	𝛽𝛽𝑧𝑧=	X
eurjchem-1706	85	22	𝛽𝛽𝑧𝑧𝑧𝑧𝑧𝑧+	𝛽𝛽𝑧𝑧𝑧𝑧𝑧𝑧+	X
eurjchem-1706	85	23	𝛽𝛽𝑥𝑥𝑥𝑥𝑧𝑧+	𝛽𝛽𝑥𝑥𝑥𝑥𝑧𝑧+	X
eurjchem-1706	85	24	𝛽𝛽𝑦𝑦𝑦𝑦𝑧𝑧.	𝛽𝛽𝑦𝑦𝑦𝑦𝑧𝑧.	NOUN
eurjchem-1706	85	25	by	by	ADP
eurjchem-1706	85	26	using	use	VERB
eurjchem-1706	85	27	homo	homo	NOUN
eurjchem-1706	85	28	and	and	CCONJ
eurjchem-1706	85	29	lumo	lumo	NOUN
eurjchem-1706	85	30	energy	energy	NOUN
eurjchem-1706	85	31	values	value	NOUN
eurjchem-1706	85	32	,	,	PUNCT
eurjchem-1706	85	33	electronegativity	electronegativity	NOUN
eurjchem-1706	85	34	,	,	PUNCT
eurjchem-1706	85	35	and	and	CCONJ
eurjchem-1706	85	36	chemical	chemical	NOUN
eurjchem-1706	85	37	hardness	hardness	NOUN
eurjchem-1706	85	38	can	can	AUX
eurjchem-1706	85	39	be	be	AUX
eurjchem-1706	85	40	calculated	calculate	VERB
eurjchem-1706	85	41	as	as	SCONJ
eurjchem-1706	85	42	follows	follow	VERB
eurjchem-1706	85	43	:	:	PUNCT
eurjchem-1706	85	44	𝜒𝜒	𝜒𝜒	X
eurjchem-1706	85	45	=	=	PUNCT
eurjchem-1706	85	46	(	(	PUNCT
eurjchem-1706	85	47	𝐼𝐼+	𝐼𝐼+	CCONJ
eurjchem-1706	85	48	𝐴𝐴)/2	𝐴𝐴)/2	PROPN
eurjchem-1706	85	49	(	(	PUNCT
eurjchem-1706	85	50	electronegativity	electronegativity	NOUN
eurjchem-1706	85	51	)	)	PUNCT
eurjchem-1706	85	52	,	,	PUNCT
eurjchem-1706	85	53	𝜂𝜂	𝜂𝜂	NOUN
eurjchem-1706	85	54	=	=	SYM
eurjchem-1706	85	55	(	(	PUNCT
eurjchem-1706	85	56	𝐼𝐼−𝐴𝐴)/2	𝐼𝐼−𝐴𝐴)/2	PROPN
eurjchem-1706	85	57	(	(	PUNCT
eurjchem-1706	85	58	chemical	chemical	NOUN
eurjchem-1706	85	59	hardness	hardness	NOUN
eurjchem-1706	85	60	)	)	PUNCT
eurjchem-1706	85	61	,	,	PUNCT
eurjchem-1706	85	62	𝑆𝑆	𝑆𝑆	PROPN
eurjchem-1706	85	63	=	=	SYM
eurjchem-1706	85	64	1/2𝜂𝜂	1/2𝜂𝜂	NUM
eurjchem-1706	85	65	(	(	PUNCT
eurjchem-1706	85	66	global	global	ADJ
eurjchem-1706	85	67	softness	softness	NOUN
eurjchem-1706	85	68	)	)	PUNCT
eurjchem-1706	85	69	,	,	PUNCT
eurjchem-1706	85	70	ω	ω	X
eurjchem-1706	85	71	=	=	SYM
eurjchem-1706	85	72	μ2/2𝜂𝜂	μ2/2𝜂𝜂	PROPN
eurjchem-1706	85	73	(	(	PUNCT
eurjchem-1706	85	74	electrophilicity	electrophilicity	NOUN
eurjchem-1706	85	75	)	)	PUNCT
eurjchem-1706	85	76	where	where	SCONJ
eurjchem-1706	85	77	𝐼𝐼	𝐼𝐼	PROPN
eurjchem-1706	85	78	and	and	CCONJ
eurjchem-1706	85	79	𝐴𝐴	𝐴𝐴	PROPN
eurjchem-1706	85	80	are	be	AUX
eurjchem-1706	85	81	ionization	ionization	NOUN
eurjchem-1706	85	82	potential	potential	NOUN
eurjchem-1706	85	83	and	and	CCONJ
eurjchem-1706	85	84	electron	electron	NOUN
eurjchem-1706	85	85	affinity	affinity	NOUN
eurjchem-1706	85	86	,	,	PUNCT
eurjchem-1706	85	87	and	and	CCONJ
eurjchem-1706	85	88	𝐼𝐼	𝐼𝐼	PROPN
eurjchem-1706	85	89	=	=	SYM
eurjchem-1706	85	90	−𝐸𝐸homo	−𝐸𝐸homo	PROPN
eurjchem-1706	85	91	and	and	CCONJ
eurjchem-1706	85	92	𝐴𝐴=−𝐸𝐸lumo	𝐴𝐴=−𝐸𝐸lumo	PROPN
eurjchem-1706	85	93	,	,	PUNCT
eurjchem-1706	85	94	respectively	respectively	ADV
eurjchem-1706	85	95	[	[	X
eurjchem-1706	85	96	43,44	43,44	X
eurjchem-1706	85	97	]	]	X
eurjchem-1706	85	98	.	.	PUNCT
eurjchem-1706	86	1	the	the	DET
eurjchem-1706	86	2	conversion	conversion	NOUN
eurjchem-1706	86	3	factors	factor	NOUN
eurjchem-1706	86	4	for	for	ADP
eurjchem-1706	86	5	𝛼𝛼	𝛼𝛼	ADP
eurjchem-1706	86	6	,	,	PUNCT
eurjchem-1706	86	7	𝛽𝛽and	𝛽𝛽and	ADJ
eurjchem-1706	86	8	homo	homo	NOUN
eurjchem-1706	86	9	and	and	CCONJ
eurjchem-1706	86	10	lumo	lumo	NOUN
eurjchem-1706	86	11	energies	energy	NOUN
eurjchem-1706	86	12	in	in	ADP
eurjchem-1706	86	13	atomic	atomic	ADJ
eurjchem-1706	86	14	and	and	CCONJ
eurjchem-1706	86	15	cgs	cgs	NOUN
eurjchem-1706	86	16	units	unit	NOUN
eurjchem-1706	86	17	:	:	PUNCT
eurjchem-1706	86	18	1	1	NUM
eurjchem-1706	86	19	atomic	atomic	ADJ
eurjchem-1706	86	20	unit	unit	NOUN
eurjchem-1706	86	21	(	(	PUNCT
eurjchem-1706	86	22	a.u	a.u	PROPN
eurjchem-1706	86	23	.	.	PUNCT
eurjchem-1706	86	24	)	)	PUNCT
eurjchem-1706	87	1	=	=	PUNCT
eurjchem-1706	87	2	0.1482	0.1482	NUM
eurjchem-1706	87	3	×10−24	×10−24	ADJ
eurjchem-1706	87	4	electrostatic	electrostatic	ADJ
eurjchem-1706	87	5	unit	unit	NOUN
eurjchem-1706	87	6	(	(	PUNCT
eurjchem-1706	87	7	esu	esu	NOUN
eurjchem-1706	87	8	)	)	PUNCT
eurjchem-1706	87	9	for	for	ADP
eurjchem-1706	87	10	polarizability	polarizability	NOUN
eurjchem-1706	87	11	;	;	PUNCT
eurjchem-1706	87	12	1	1	NUM
eurjchem-1706	87	13	a.u	a.u	NOUN
eurjchem-1706	87	14	.	.	PUNCT
eurjchem-1706	87	15	=	=	SYM
eurjchem-1706	87	16	8.6393×10−33	8.6393×10−33	NUM
eurjchem-1706	87	17	esu	esu	NOUN
eurjchem-1706	87	18	for	for	ADP
eurjchem-1706	87	19	first	first	ADJ
eurjchem-1706	87	20	hyperpolarizability	hyperpolarizability	NOUN
eurjchem-1706	87	21	⟨𝛽𝛽⟩	⟨𝛽𝛽⟩	PROPN
eurjchem-1706	87	22	;	;	PUNCT
eurjchem-1706	87	23	1	1	NUM
eurjchem-1706	87	24	a.u	a.u	NOUN
eurjchem-1706	87	25	.	.	PUNCT
eurjchem-1706	88	1	=	=	SYM
eurjchem-1706	88	2	27.2116	27.2116	NUM
eurjchem-1706	88	3	ev	ev	NOUN
eurjchem-1706	88	4	(	(	PUNCT
eurjchem-1706	88	5	electron	electron	NOUN
eurjchem-1706	88	6	volt	volt	NOUN
eurjchem-1706	88	7	)	)	PUNCT
eurjchem-1706	88	8	for	for	ADP
eurjchem-1706	88	9	homo	homo	NOUN
eurjchem-1706	88	10	and	and	CCONJ
eurjchem-1706	88	11	lumo	lumo	NOUN
eurjchem-1706	88	12	energies	energy	NOUN
eurjchem-1706	88	13	.	.	PUNCT
eurjchem-1706	89	1	3	3	X
eurjchem-1706	89	2	.	.	NOUN
eurjchem-1706	89	3	results	result	NOUN
eurjchem-1706	89	4	and	and	CCONJ
eurjchem-1706	89	5	discussion	discussion	NOUN
eurjchem-1706	89	6	3.1	3.1	NUM
eurjchem-1706	89	7	.	.	PUNCT
eurjchem-1706	90	1	geometric	geometric	ADJ
eurjchem-1706	90	2	parameters	parameter	NOUN
eurjchem-1706	90	3	the	the	DET
eurjchem-1706	90	4	optimized	optimize	VERB
eurjchem-1706	90	5	structure	structure	NOUN
eurjchem-1706	90	6	of	of	ADP
eurjchem-1706	90	7	the	the	DET
eurjchem-1706	90	8	parent	parent	NOUN
eurjchem-1706	90	9	molecule	molecule	NOUN
eurjchem-1706	90	10	1	1	NUM
eurjchem-1706	90	11	and	and	CCONJ
eurjchem-1706	90	12	the	the	DET
eurjchem-1706	90	13	effect	effect	NOUN
eurjchem-1706	90	14	of	of	ADP
eurjchem-1706	90	15	substituent	substituent	NOUN
eurjchem-1706	90	16	of	of	ADP
eurjchem-1706	90	17	different	different	ADJ
eurjchem-1706	90	18	electron	electron	NOUN
eurjchem-1706	90	19	donating	donating	NOUN
eurjchem-1706	90	20	/	/	PUNCT
eurjchem-1706	90	21	withdrawing	withdraw	VERB
eurjchem-1706	90	22	power	power	NOUN
eurjchem-1706	90	23	at	at	ADP
eurjchem-1706	90	24	c53	c53	NOUN
eurjchem-1706	90	25	-	-	PUNCT
eurjchem-1706	90	26	ph	ph	NOUN
eurjchem-1706	90	27	-	-	PUNCT
eurjchem-1706	90	28	x	x	ADJ
eurjchem-1706	90	29	and	and	CCONJ
eurjchem-1706	90	30	c92	c92	NOUN
eurjchem-1706	90	31	-	-	PUNCT
eurjchem-1706	90	32	ph	ph	NOUN
eurjchem-1706	90	33	-	-	NOUN
eurjchem-1706	90	34	x	x	NOUN
eurjchem-1706	90	35	on	on	ADP
eurjchem-1706	90	36	the	the	DET
eurjchem-1706	90	37	geometrical	geometrical	ADJ
eurjchem-1706	90	38	parameters	parameter	NOUN
eurjchem-1706	90	39	(	(	PUNCT
eurjchem-1706	90	40	bond	bond	NOUN
eurjchem-1706	90	41	lengths	length	NOUN
eurjchem-1706	90	42	,	,	PUNCT
eurjchem-1706	90	43	bond	bond	NOUN
eurjchem-1706	90	44	angles	angle	NOUN
eurjchem-1706	90	45	and	and	CCONJ
eurjchem-1706	90	46	dihedral	dihedral	ADJ
eurjchem-1706	90	47	angles	angle	NOUN
eurjchem-1706	90	48	)	)	PUNCT
eurjchem-1706	90	49	of	of	ADP
eurjchem-1706	90	50	the	the	DET
eurjchem-1706	90	51	studied	study	VERB
eurjchem-1706	90	52	compounds	compound	NOUN
eurjchem-1706	90	53	2	2	NUM
eurjchem-1706	90	54	-	-	SYM
eurjchem-1706	90	55	5	5	NUM
eurjchem-1706	90	56	,	,	PUNCT
eurjchem-1706	90	57	is	be	AUX
eurjchem-1706	90	58	listed	list	VERB
eurjchem-1706	90	59	in	in	ADP
eurjchem-1706	90	60	tables	table	NOUN
eurjchem-1706	90	61	1	1	NUM
eurjchem-1706	90	62	and	and	CCONJ
eurjchem-1706	90	63	2	2	NUM
eurjchem-1706	90	64	.	.	X
eurjchem-1706	91	1	the	the	DET
eurjchem-1706	91	2	computed	computed	ADJ
eurjchem-1706	91	3	bond	bond	NOUN
eurjchem-1706	91	4	lengths	length	NOUN
eurjchem-1706	91	5	and	and	CCONJ
eurjchem-1706	91	6	bond	bond	NOUN
eurjchem-1706	91	7	angles	angle	NOUN
eurjchem-1706	91	8	are	be	AUX
eurjchem-1706	91	9	compared	compare	VERB
eurjchem-1706	91	10	with	with	ADP
eurjchem-1706	91	11	the	the	DET
eurjchem-1706	91	12	available	available	ADJ
eurjchem-1706	91	13	experimental	experimental	ADJ
eurjchem-1706	91	14	data	datum	NOUN
eurjchem-1706	91	15	[	[	X
eurjchem-1706	91	16	45	45	NUM
eurjchem-1706	91	17	-	-	SYM
eurjchem-1706	91	18	47	47	NUM
eurjchem-1706	91	19	]	]	PUNCT
eurjchem-1706	91	20	.	.	PUNCT
eurjchem-1706	92	1	figure	figure	NOUN
eurjchem-1706	92	2	3	3	NUM
eurjchem-1706	92	3	presented	present	VERB
eurjchem-1706	92	4	the	the	DET
eurjchem-1706	92	5	global	global	ADJ
eurjchem-1706	92	6	energy	energy	NOUN
eurjchem-1706	92	7	minimum	minimum	NOUN
eurjchem-1706	92	8	obtained	obtain	VERB
eurjchem-1706	92	9	by	by	ADP
eurjchem-1706	92	10	the	the	DET
eurjchem-1706	92	11	dftb3lyp/6	dftb3lyp/6	PROPN
eurjchem-1706	92	12	-	-	PUNCT
eurjchem-1706	92	13	311g(d	311g(d	PROPN
eurjchem-1706	92	14	,	,	PUNCT
eurjchem-1706	92	15	p	p	NOUN
eurjchem-1706	92	16	)	)	PUNCT
eurjchem-1706	92	17	and	and	CCONJ
eurjchem-1706	92	18	the	the	DET
eurjchem-1706	92	19	vector	vector	NOUN
eurjchem-1706	92	20	of	of	ADP
eurjchem-1706	92	21	the	the	DET
eurjchem-1706	92	22	dipole	dipole	NOUN
eurjchem-1706	92	23	moment	moment	NOUN
eurjchem-1706	92	24	.	.	PUNCT
eurjchem-1706	93	1	the	the	DET
eurjchem-1706	93	2	calculated	calculated	ADJ
eurjchem-1706	93	3	bond	bond	NOUN
eurjchem-1706	93	4	lengths	length	NOUN
eurjchem-1706	93	5	c1	c1	PROPN
eurjchem-1706	93	6	-	-	PUNCT
eurjchem-1706	93	7	n4	n4	PROPN
eurjchem-1706	93	8	and	and	CCONJ
eurjchem-1706	93	9	n4	n4	PROPN
eurjchem-1706	93	10	-	-	PUNCT
eurjchem-1706	93	11	c3	c3	PROPN
eurjchem-1706	93	12	of	of	ADP
eurjchem-1706	93	13	the	the	DET
eurjchem-1706	93	14	bis	bis	ADJ
eurjchem-1706	93	15	-	-	ADJ
eurjchem-1706	93	16	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	93	17	/	/	SYM
eurjchem-1706	93	18	pyrazole	pyrazole	NOUN
eurjchem-1706	93	19	are	be	AUX
eurjchem-1706	93	20	underestimated	underestimate	VERB
eurjchem-1706	93	21	than	than	ADP
eurjchem-1706	93	22	the	the	DET
eurjchem-1706	93	23	experimental	experimental	ADJ
eurjchem-1706	93	24	values	value	NOUN
eurjchem-1706	93	25	by	by	ADP
eurjchem-1706	93	26	1	1	NUM
eurjchem-1706	93	27	%	%	NOUN
eurjchem-1706	93	28	,	,	PUNCT
eurjchem-1706	93	29	whereas	whereas	SCONJ
eurjchem-1706	93	30	,	,	PUNCT
eurjchem-1706	93	31	the	the	DET
eurjchem-1706	93	32	computed	computed	ADJ
eurjchem-1706	93	33	c3	c3	PROPN
eurjchem-1706	93	34	-	-	PUNCT
eurjchem-1706	93	35	c16	c16	PROPN
eurjchem-1706	93	36	and	and	CCONJ
eurjchem-1706	93	37	c2c16	c2c16	NOUN
eurjchem-1706	93	38	bond	bond	NOUN
eurjchem-1706	93	39	lengths	length	NOUN
eurjchem-1706	93	40	are	be	AUX
eurjchem-1706	93	41	overestimated	overestimate	VERB
eurjchem-1706	93	42	than	than	ADP
eurjchem-1706	93	43	the	the	DET
eurjchem-1706	93	44	experimental	experimental	ADJ
eurjchem-1706	93	45	values	value	NOUN
eurjchem-1706	93	46	by	by	ADP
eurjchem-1706	93	47	1	1	NUM
eurjchem-1706	93	48	%	%	NOUN
eurjchem-1706	93	49	.	.	PUNCT
eurjchem-1706	94	1	at	at	ADP
eurjchem-1706	94	2	the	the	DET
eurjchem-1706	94	3	same	same	ADJ
eurjchem-1706	94	4	time	time	NOUN
eurjchem-1706	94	5	,	,	PUNCT
eurjchem-1706	94	6	the	the	DET
eurjchem-1706	94	7	computed	computed	ADJ
eurjchem-1706	94	8	c17	c17	NOUN
eurjchem-1706	94	9	-	-	PUNCT
eurjchem-1706	94	10	n18	n18	PROPN
eurjchem-1706	94	11	,	,	PUNCT
eurjchem-1706	94	12	c58n56	c58n56	NOUN
eurjchem-1706	94	13	and	and	CCONJ
eurjchem-1706	94	14	c54	c54	ADJ
eurjchem-1706	94	15	-	-	PUNCT
eurjchem-1706	94	16	n57	n57	NOUN
eurjchem-1706	94	17	bond	bond	NOUN
eurjchem-1706	94	18	lengths	length	NOUN
eurjchem-1706	94	19	are	be	AUX
eurjchem-1706	94	20	overestimated	overestimate	VERB
eurjchem-1706	94	21	than	than	ADP
eurjchem-1706	94	22	the	the	DET
eurjchem-1706	94	23	experi	experi	PROPN
eurjchem-1706	94	24	-	-	PUNCT
eurjchem-1706	94	25	mental	mental	ADJ
eurjchem-1706	94	26	values	value	NOUN
eurjchem-1706	94	27	by	by	ADP
eurjchem-1706	94	28	1	1	NUM
eurjchem-1706	94	29	%	%	NOUN
eurjchem-1706	94	30	,	,	PUNCT
eurjchem-1706	94	31	while	while	SCONJ
eurjchem-1706	94	32	c16	c16	NOUN
eurjchem-1706	94	33	-	-	PUNCT
eurjchem-1706	94	34	n19	n19	NOUN
eurjchem-1706	94	35	and	and	CCONJ
eurjchem-1706	94	36	c92	c92	NOUN
eurjchem-1706	94	37	-	-	PUNCT
eurjchem-1706	94	38	c42	c42	PROPN
eurjchem-1706	94	39	is	be	AUX
eurjchem-1706	94	40	under	under	ADV
eurjchem-1706	94	41	-	-	PUNCT
eurjchem-1706	94	42	estimated	estimate	VERB
eurjchem-1706	94	43	than	than	ADP
eurjchem-1706	94	44	the	the	DET
eurjchem-1706	94	45	experimental	experimental	ADJ
eurjchem-1706	94	46	values	value	NOUN
eurjchem-1706	94	47	by	by	ADP
eurjchem-1706	94	48	1	1	NUM
eurjchem-1706	94	49	%	%	NOUN
eurjchem-1706	94	50	.	.	PUNCT
eurjchem-1706	95	1	the	the	DET
eurjchem-1706	95	2	small	small	ADJ
eurjchem-1706	95	3	difference	difference	NOUN
eurjchem-1706	95	4	between	between	ADP
eurjchem-1706	95	5	calculated	calculate	VERB
eurjchem-1706	95	6	and	and	CCONJ
eurjchem-1706	95	7	observed	observed	ADJ
eurjchem-1706	95	8	bond	bond	NOUN
eurjchem-1706	95	9	lengths	length	NOUN
eurjchem-1706	95	10	indicates	indicate	VERB
eurjchem-1706	95	11	the	the	DET
eurjchem-1706	95	12	power	power	NOUN
eurjchem-1706	95	13	of	of	ADP
eurjchem-1706	95	14	the	the	DET
eurjchem-1706	95	15	method	method	NOUN
eurjchem-1706	95	16	used	use	VERB
eurjchem-1706	95	17	in	in	ADP
eurjchem-1706	95	18	calculation	calculation	NOUN
eurjchem-1706	95	19	.	.	PUNCT
eurjchem-1706	96	1	no	no	DET
eurjchem-1706	96	2	significant	significant	ADJ
eurjchem-1706	96	3	change	change	NOUN
eurjchem-1706	96	4	in	in	ADP
eurjchem-1706	96	5	the	the	DET
eurjchem-1706	96	6	calculated	calculated	ADJ
eurjchem-1706	96	7	bond	bond	NOUN
eurjchem-1706	96	8	angles	angle	NOUN
eurjchem-1706	96	9	of	of	ADP
eurjchem-1706	96	10	the	the	DET
eurjchem-1706	96	11	studied	study	VERB
eurjchem-1706	96	12	compounds	compound	NOUN
eurjchem-1706	96	13	1	1	NUM
eurjchem-1706	96	14	-	-	SYM
eurjchem-1706	96	15	5	5	NUM
eurjchem-1706	96	16	on	on	ADP
eurjchem-1706	96	17	comparing	compare	VERB
eurjchem-1706	96	18	with	with	ADP
eurjchem-1706	96	19	the	the	DET
eurjchem-1706	96	20	experimental	experimental	ADJ
eurjchem-1706	96	21	values	value	NOUN
eurjchem-1706	96	22	.	.	PUNCT
eurjchem-1706	97	1	the	the	DET
eurjchem-1706	97	2	small	small	ADJ
eurjchem-1706	97	3	difference	difference	NOUN
eurjchem-1706	97	4	between	between	ADP
eurjchem-1706	97	5	calculated	calculate	VERB
eurjchem-1706	97	6	and	and	CCONJ
eurjchem-1706	97	7	observed	observe	VERB
eurjchem-1706	97	8	angles	angle	NOUN
eurjchem-1706	97	9	may	may	AUX
eurjchem-1706	97	10	be	be	AUX
eurjchem-1706	97	11	attributed	attribute	VERB
eurjchem-1706	97	12	to	to	ADP
eurjchem-1706	97	13	that	that	SCONJ
eurjchem-1706	97	14	the	the	DET
eurjchem-1706	97	15	calculations	calculation	NOUN
eurjchem-1706	97	16	were	be	AUX
eurjchem-1706	97	17	carried	carry	VERB
eurjchem-1706	97	18	out	out	ADP
eurjchem-1706	97	19	in	in	ADP
eurjchem-1706	97	20	gas	gas	NOUN
eurjchem-1706	97	21	phase	phase	NOUN
eurjchem-1706	97	22	and	and	CCONJ
eurjchem-1706	97	23	observed	observe	VERB
eurjchem-1706	97	24	in	in	ADP
eurjchem-1706	97	25	solid	solid	ADJ
eurjchem-1706	97	26	state	state	NOUN
eurjchem-1706	97	27	.	.	PUNCT
eurjchem-1706	98	1	all	all	DET
eurjchem-1706	98	2	the	the	DET
eurjchem-1706	98	3	studied	study	VERB
eurjchem-1706	98	4	compounds	compound	NOUN
eurjchem-1706	98	5	1	1	NUM
eurjchem-1706	98	6	-	-	SYM
eurjchem-1706	98	7	5	5	NUM
eurjchem-1706	98	8	are	be	AUX
eurjchem-1706	98	9	non	non	ADJ
eurjchem-1706	98	10	-	-	NOUN
eurjchem-1706	98	11	planner	planner	NOUN
eurjchem-1706	98	12	as	as	SCONJ
eurjchem-1706	98	13	reflected	reflect	VERB
eurjchem-1706	98	14	from	from	ADP
eurjchem-1706	98	15	their	their	PRON
eurjchem-1706	98	16	dihedral	dihedral	ADJ
eurjchem-1706	98	17	angles	angle	NOUN
eurjchem-1706	98	18	.	.	PUNCT
eurjchem-1706	99	1	in	in	ADP
eurjchem-1706	99	2	the	the	DET
eurjchem-1706	99	3	parent	parent	NOUN
eurjchem-1706	99	4	compound	compound	NOUN
eurjchem-1706	99	5	1	1	NUM
eurjchem-1706	99	6	,	,	PUNCT
eurjchem-1706	99	7	the	the	DET
eurjchem-1706	99	8	c53	c53	NOUN
eurjchem-1706	99	9	-	-	PUNCT
eurjchem-1706	99	10	ph	ph	ADJ
eurjchem-1706	99	11	and	and	CCONJ
eurjchem-1706	99	12	c92	c92	NOUN
eurjchem-1706	99	13	-	-	PUNCT
eurjchem-1706	99	14	ph	ph	ADJ
eurjchem-1706	99	15	moieties	moiety	NOUN
eurjchem-1706	99	16	are	be	AUX
eurjchem-1706	99	17	out	out	ADP
eurjchem-1706	99	18	of	of	ADP
eurjchem-1706	99	19	the	the	DET
eurjchem-1706	99	20	molecular	molecular	ADJ
eurjchem-1706	99	21	plane	plane	NOUN
eurjchem-1706	99	22	of	of	ADP
eurjchem-1706	99	23	the	the	DET
eurjchem-1706	99	24	bisspiropipridinon	bisspiropipridinon	NOUN
eurjchem-1706	99	25	/	/	SYM
eurjchem-1706	99	26	pyrazole	pyrazole	NOUN
eurjchem-1706	99	27	by	by	ADP
eurjchem-1706	99	28	dihedral	dihedral	ADJ
eurjchem-1706	99	29	angles	angle	NOUN
eurjchem-1706	99	30	equal	equal	ADJ
eurjchem-1706	99	31	91.67	91.67	NUM
eurjchem-1706	99	32	°	°	NOUN
eurjchem-1706	99	33	for	for	ADP
eurjchem-1706	99	34	c1	c1	NOUN
eurjchem-1706	99	35	-	-	PUNCT
eurjchem-1706	99	36	c58	c58	NOUN
eurjchem-1706	99	37	-	-	PUNCT
eurjchem-1706	99	38	c53	c53	NOUN
eurjchem-1706	99	39	-	-	PUNCT
eurjchem-1706	99	40	c81	c81	ADJ
eurjchem-1706	99	41	and	and	CCONJ
eurjchem-1706	99	42	19.79	19.79	NUM
eurjchem-1706	99	43	°	°	NOUN
eurjchem-1706	99	44	for	for	ADP
eurjchem-1706	99	45	c3	c3	PROPN
eurjchem-1706	99	46	-	-	PUNCT
eurjchem-1706	99	47	c16	c16	PROPN
eurjchem-1706	99	48	-	-	PUNCT
eurjchem-1706	99	49	c92	c92	NOUN
eurjchem-1706	99	50	-	-	PUNCT
eurjchem-1706	99	51	c42	c42	NOUN
eurjchem-1706	99	52	,	,	PUNCT
eurjchem-1706	99	53	respectively	respectively	ADV
eurjchem-1706	99	54	.	.	PUNCT
eurjchem-1706	100	1	upon	upon	SCONJ
eurjchem-1706	100	2	substitution	substitution	NOUN
eurjchem-1706	100	3	no	no	DET
eurjchem-1706	100	4	significant	significant	ADJ
eurjchem-1706	100	5	change	change	NOUN
eurjchem-1706	100	6	in	in	ADP
eurjchem-1706	100	7	the	the	DET
eurjchem-1706	100	8	dihedral	dihedral	ADJ
eurjchem-1706	100	9	angles	angle	NOUN
eurjchem-1706	100	10	of	of	ADP
eurjchem-1706	100	11	the	the	DET
eurjchem-1706	100	12	c53	c53	NOUN
eurjchem-1706	100	13	-	-	PUNCT
eurjchem-1706	100	14	ph	ph	NOUN
eurjchem-1706	100	15	-	-	PUNCT
eurjchem-1706	100	16	x	x	NOUN
eurjchem-1706	100	17	while	while	SCONJ
eurjchem-1706	100	18	the	the	DET
eurjchem-1706	100	19	dihedral	dihedral	ADJ
eurjchem-1706	100	20	angles	angle	NOUN
eurjchem-1706	100	21	of	of	ADP
eurjchem-1706	100	22	c92	c92	NOUN
eurjchem-1706	100	23	-	-	PUNCT
eurjchem-1706	100	24	ph	ph	VERB
eurjchem-1706	100	25	-	-	PUNCT
eurjchem-1706	100	26	x	x	SYM
eurjchem-1706	100	27	moiety	moiety	NOUN
eurjchem-1706	100	28	decreased	decrease	VERB
eurjchem-1706	100	29	and	and	CCONJ
eurjchem-1706	100	30	become	become	VERB
eurjchem-1706	100	31	nearly	nearly	ADV
eurjchem-1706	100	32	planner	planner	NOUN
eurjchem-1706	100	33	(	(	PUNCT
eurjchem-1706	100	34	c.f	c.f	PROPN
eurjchem-1706	100	35	.	.	PROPN
eurjchem-1706	100	36	tables	table	NOUN
eurjchem-1706	100	37	1	1	NUM
eurjchem-1706	100	38	and	and	CCONJ
eurjchem-1706	100	39	2	2	NUM
eurjchem-1706	100	40	)	)	PUNCT
eurjchem-1706	100	41	.	.	PUNCT
eurjchem-1706	101	1	3.2	3.2	NUM
eurjchem-1706	101	2	.	.	PUNCT
eurjchem-1706	101	3	natural	natural	ADJ
eurjchem-1706	101	4	charge	charge	NOUN
eurjchem-1706	101	5	analysis	analysis	NOUN
eurjchem-1706	101	6	natural	natural	ADJ
eurjchem-1706	101	7	charge	charge	NOUN
eurjchem-1706	101	8	analysis	analysis	NOUN
eurjchem-1706	101	9	is	be	AUX
eurjchem-1706	101	10	performed	perform	VERB
eurjchem-1706	101	11	on	on	ADP
eurjchem-1706	101	12	the	the	DET
eurjchem-1706	101	13	electronic	electronic	ADJ
eurjchem-1706	101	14	structures	structure	NOUN
eurjchem-1706	101	15	clearly	clearly	ADV
eurjchem-1706	101	16	describes	describe	VERB
eurjchem-1706	101	17	the	the	DET
eurjchem-1706	101	18	distribution	distribution	NOUN
eurjchem-1706	101	19	of	of	ADP
eurjchem-1706	101	20	electrons	electron	NOUN
eurjchem-1706	101	21	in	in	ADP
eurjchem-1706	101	22	various	various	ADJ
eurjchem-1706	101	23	sub	sub	NOUN
eurjchem-1706	101	24	shells	shell	NOUN
eurjchem-1706	101	25	of	of	ADP
eurjchem-1706	101	26	their	their	PRON
eurjchem-1706	101	27	atomic	atomic	ADJ
eurjchem-1706	101	28	orbital	orbital	NOUN
eurjchem-1706	101	29	’s	’s	PART
eurjchem-1706	102	1	[	[	X
eurjchem-1706	102	2	48	48	NUM
eurjchem-1706	102	3	]	]	PUNCT
eurjchem-1706	102	4	.	.	PUNCT
eurjchem-1706	103	1	table	table	NOUN
eurjchem-1706	103	2	2	2	NUM
eurjchem-1706	103	3	show	show	VERB
eurjchem-1706	103	4	that	that	SCONJ
eurjchem-1706	103	5	;	;	PUNCT
eurjchem-1706	103	6	the	the	DET
eurjchem-1706	103	7	natural	natural	ADJ
eurjchem-1706	103	8	charges	charge	NOUN
eurjchem-1706	103	9	and	and	CCONJ
eurjchem-1706	103	10	natural	natural	ADJ
eurjchem-1706	103	11	populations	population	NOUN
eurjchem-1706	103	12	for	for	ADP
eurjchem-1706	103	13	the	the	DET
eurjchem-1706	103	14	studied	study	VERB
eurjchem-1706	103	15	compounds	compound	NOUN
eurjchem-1706	103	16	1	1	NUM
eurjchem-1706	103	17	-	-	SYM
eurjchem-1706	103	18	5	5	NUM
eurjchem-1706	103	19	calculated	calculate	VERB
eurjchem-1706	103	20	at	at	ADP
eurjchem-1706	103	21	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	103	22	-	-	NOUN
eurjchem-1706	103	23	311g(d	311g(d	NUM
eurjchem-1706	103	24	,	,	PUNCT
eurjchem-1706	103	25	p	p	NOUN
eurjchem-1706	103	26	)	)	PUNCT
eurjchem-1706	103	27	level	level	NOUN
eurjchem-1706	103	28	of	of	ADP
eurjchem-1706	103	29	theory	theory	NOUN
eurjchem-1706	103	30	.	.	PUNCT
eurjchem-1706	104	1	for	for	SCONJ
eurjchem-1706	104	2	the	the	DET
eurjchem-1706	104	3	parent	parent	NOUN
eurjchem-1706	104	4	compound	compound	NOUN
eurjchem-1706	104	5	1	1	NUM
eurjchem-1706	104	6	,	,	PUNCT
eurjchem-1706	104	7	the	the	DET
eurjchem-1706	104	8	most	most	ADV
eurjchem-1706	104	9	electronegative	electronegative	ADJ
eurjchem-1706	104	10	charges	charge	NOUN
eurjchem-1706	104	11	are	be	AUX
eurjchem-1706	104	12	accumulated	accumulate	VERB
eurjchem-1706	104	13	on	on	ADP
eurjchem-1706	104	14	n4	n4	PROPN
eurjchem-1706	104	15	,	,	PUNCT
eurjchem-1706	104	16	o7	o7	PROPN
eurjchem-1706	104	17	,	,	PUNCT
eurjchem-1706	104	18	c9	c9	NOUN
eurjchem-1706	104	19	,	,	PUNCT
eurjchem-1706	104	20	n18	n18	PROPN
eurjchem-1706	104	21	,	,	PUNCT
eurjchem-1706	104	22	n19	n19	NOUN
eurjchem-1706	104	23	,	,	PUNCT
eurjchem-1706	104	24	n56	n56	NOUN
eurjchem-1706	104	25	and	and	CCONJ
eurjchem-1706	104	26	n57	n57	NOUN
eurjchem-1706	104	27	.	.	PUNCT
eurjchem-1706	105	1	according	accord	VERB
eurjchem-1706	105	2	to	to	ADP
eurjchem-1706	105	3	an	an	DET
eurjchem-1706	105	4	electrostatic	electrostatic	ADJ
eurjchem-1706	105	5	point	point	NOUN
eurjchem-1706	105	6	of	of	ADP
eurjchem-1706	105	7	view	view	NOUN
eurjchem-1706	105	8	of	of	ADP
eurjchem-1706	105	9	the	the	DET
eurjchem-1706	105	10	molecule	molecule	NOUN
eurjchem-1706	105	11	,	,	PUNCT
eurjchem-1706	105	12	these	these	DET
eurjchem-1706	105	13	electronegative	electronegative	ADJ
eurjchem-1706	105	14	atoms	atom	NOUN
eurjchem-1706	105	15	have	have	VERB
eurjchem-1706	105	16	a	a	DET
eurjchem-1706	105	17	tendency	tendency	NOUN
eurjchem-1706	105	18	to	to	PART
eurjchem-1706	105	19	donate	donate	VERB
eurjchem-1706	105	20	electrons	electron	NOUN
eurjchem-1706	105	21	.	.	PUNCT
eurjchem-1706	106	1	whereas	whereas	SCONJ
eurjchem-1706	106	2	,	,	PUNCT
eurjchem-1706	106	3	the	the	DET
eurjchem-1706	106	4	most	most	ADV
eurjchem-1706	106	5	electropositive	electropositive	ADJ
eurjchem-1706	106	6	atoms	atom	NOUN
eurjchem-1706	106	7	such	such	ADJ
eurjchem-1706	106	8	as	as	ADP
eurjchem-1706	106	9	;	;	PUNCT
eurjchem-1706	106	10	c2	c2	PROPN
eurjchem-1706	106	11	and	and	CCONJ
eurjchem-1706	106	12	c17	c17	NOUN
eurjchem-1706	106	13	have	have	VERB
eurjchem-1706	106	14	a	a	DET
eurjchem-1706	106	15	tendency	tendency	NOUN
eurjchem-1706	106	16	to	to	PART
eurjchem-1706	106	17	accept	accept	VERB
eurjchem-1706	106	18	electrons	electron	NOUN
eurjchem-1706	106	19	in	in	ADP
eurjchem-1706	106	20	table	table	NOUN
eurjchem-1706	106	21	2	2	NUM
eurjchem-1706	106	22	.	.	PUNCT
eurjchem-1706	107	1	the	the	DET
eurjchem-1706	107	2	corresponding	correspond	VERB
eurjchem-1706	107	3	mullikan	mullikan	X
eurjchem-1706	107	4	’s	’s	PART
eurjchem-1706	107	5	plot	plot	NOUN
eurjchem-1706	107	6	with	with	ADP
eurjchem-1706	107	7	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-1706	107	8	,	,	PUNCT
eurjchem-1706	107	9	p	p	NOUN
eurjchem-1706	107	10	)	)	PUNCT
eurjchem-1706	107	11	method	method	NOUN
eurjchem-1706	107	12	are	be	AUX
eurjchem-1706	107	13	shown	show	VERB
eurjchem-1706	107	14	in	in	ADP
eurjchem-1706	107	15	figure	figure	NOUN
eurjchem-1706	107	16	4	4	NUM
eurjchem-1706	107	17	.	.	PUNCT
eurjchem-1706	108	1	it	it	PRON
eurjchem-1706	108	2	is	be	AUX
eurjchem-1706	108	3	noted	note	VERB
eurjchem-1706	108	4	that	that	SCONJ
eurjchem-1706	108	5	from	from	ADP
eurjchem-1706	108	6	figure	figure	NOUN
eurjchem-1706	108	7	4	4	NUM
eurjchem-1706	108	8	,	,	PUNCT
eurjchem-1706	108	9	the	the	DET
eurjchem-1706	108	10	strong	strong	ADJ
eurjchem-1706	108	11	negative	negative	ADJ
eurjchem-1706	108	12	and	and	CCONJ
eurjchem-1706	108	13	positive	positive	ADJ
eurjchem-1706	108	14	partial	partial	ADJ
eurjchem-1706	108	15	charges	charge	NOUN
eurjchem-1706	108	16	on	on	ADP
eurjchem-1706	108	17	the	the	DET
eurjchem-1706	108	18	skeletal	skeletal	ADJ
eurjchem-1706	108	19	atoms	atom	NOUN
eurjchem-1706	108	20	of	of	ADP
eurjchem-1706	108	21	the	the	DET
eurjchem-1706	108	22	parent	parent	NOUN
eurjchem-1706	108	23	(	(	PUNCT
eurjchem-1706	108	24	especially	especially	ADV
eurjchem-1706	108	25	c2	c2	PROPN
eurjchem-1706	108	26	,	,	PUNCT
eurjchem-1706	108	27	n4	n4	PROPN
eurjchem-1706	108	28	,	,	PUNCT
eurjchem-1706	108	29	o7	o7	PROPN
eurjchem-1706	108	30	,	,	PUNCT
eurjchem-1706	108	31	c9	c9	NOUN
eurjchem-1706	108	32	,	,	PUNCT
eurjchem-1706	108	33	c17	c17	NOUN
eurjchem-1706	108	34	,	,	PUNCT
eurjchem-1706	108	35	n18	n18	PROPN
eurjchem-1706	108	36	,	,	PUNCT
eurjchem-1706	108	37	n19	n19	NOUN
eurjchem-1706	108	38	,	,	PUNCT
eurjchem-1706	108	39	n56	n56	NOUN
eurjchem-1706	108	40	and	and	CCONJ
eurjchem-1706	108	41	n57	n57	ADJ
eurjchem-1706	108	42	)	)	PUNCT
eurjchem-1706	108	43	increases	increase	VERB
eurjchem-1706	108	44	with	with	ADP
eurjchem-1706	108	45	increasing	increase	VERB
eurjchem-1706	108	46	hammett	hammett	PROPN
eurjchem-1706	108	47	constant	constant	ADJ
eurjchem-1706	108	48	of	of	ADP
eurjchem-1706	108	49	substituent	substituent	NOUN
eurjchem-1706	108	50	groups	group	NOUN
eurjchem-1706	108	51	.	.	PUNCT
eurjchem-1706	109	1	these	these	DET
eurjchem-1706	109	2	distributions	distribution	NOUN
eurjchem-1706	109	3	of	of	ADP
eurjchem-1706	109	4	partial	partial	ADJ
eurjchem-1706	109	5	charges	charge	NOUN
eurjchem-1706	109	6	on	on	ADP
eurjchem-1706	109	7	the	the	DET
eurjchem-1706	109	8	skeletal	skeletal	ADJ
eurjchem-1706	109	9	atoms	atom	NOUN
eurjchem-1706	109	10	show	show	VERB
eurjchem-1706	109	11	that	that	SCONJ
eurjchem-1706	109	12	the	the	DET
eurjchem-1706	109	13	electrostatic	electrostatic	ADJ
eurjchem-1706	109	14	repulsion	repulsion	NOUN
eurjchem-1706	109	15	or	or	CCONJ
eurjchem-1706	109	16	attraction	attraction	NOUN
eurjchem-1706	109	17	between	between	ADP
eurjchem-1706	109	18	atoms	atom	NOUN
eurjchem-1706	109	19	can	can	AUX
eurjchem-1706	109	20	give	give	VERB
eurjchem-1706	109	21	a	a	DET
eurjchem-1706	109	22	significant	significant	ADJ
eurjchem-1706	109	23	contribution	contribution	NOUN
eurjchem-1706	109	24	to	to	ADP
eurjchem-1706	109	25	the	the	DET
eurjchem-1706	109	26	intraand	intraand	NOUN
eurjchem-1706	109	27	intermolecular	intermolecular	ADJ
eurjchem-1706	109	28	interaction	interaction	NOUN
eurjchem-1706	109	29	.	.	PUNCT
eurjchem-1706	110	1	3.3	3.3	NUM
eurjchem-1706	110	2	.	.	PUNCT
eurjchem-1706	111	1	global	global	ADJ
eurjchem-1706	111	2	reactivity	reactivity	NOUN
eurjchem-1706	111	3	descriptors	descriptor	NOUN
eurjchem-1706	111	4	they	they	PRON
eurjchem-1706	111	5	include	include	VERB
eurjchem-1706	111	6	homo	homo	NOUN
eurjchem-1706	111	7	,	,	PUNCT
eurjchem-1706	111	8	lumo	lumo	NOUN
eurjchem-1706	111	9	,	,	PUNCT
eurjchem-1706	111	10	energy	energy	NOUN
eurjchem-1706	111	11	gap	gap	NOUN
eurjchem-1706	111	12	(	(	PUNCT
eurjchem-1706	111	13	eg	eg	NOUN
eurjchem-1706	111	14	)	)	PUNCT
eurjchem-1706	111	15	,	,	PUNCT
eurjchem-1706	111	16	chemical	chemical	NOUN
eurjchem-1706	111	17	hardness	hardness	NOUN
eurjchem-1706	111	18	(	(	PUNCT
eurjchem-1706	111	19	η	η	NOUN
eurjchem-1706	111	20	)	)	PUNCT
eurjchem-1706	111	21	,	,	PUNCT
eurjchem-1706	111	22	electronegativity	electronegativity	NOUN
eurjchem-1706	111	23	(	(	PUNCT
eurjchem-1706	111	24	x	x	NOUN
eurjchem-1706	111	25	)	)	PUNCT
eurjchem-1706	111	26	,	,	PUNCT
eurjchem-1706	111	27	chemical	chemical	NOUN
eurjchem-1706	111	28	potential	potential	NOUN
eurjchem-1706	111	29	(	(	PUNCT
eurjchem-1706	111	30	v	v	NOUN
eurjchem-1706	111	31	)	)	PUNCT
eurjchem-1706	111	32	,	,	PUNCT
eurjchem-1706	111	33	electrophilicity	electrophilicity	NOUN
eurjchem-1706	111	34	(	(	PUNCT
eurjchem-1706	111	35	ω	ω	NOUN
eurjchem-1706	111	36	)	)	PUNCT
eurjchem-1706	111	37	,	,	PUNCT
eurjchem-1706	111	38	electron	electron	NOUN
eurjchem-1706	111	39	affinity	affinity	NOUN
eurjchem-1706	111	40	(	(	PUNCT
eurjchem-1706	111	41	a	a	X
eurjchem-1706	111	42	)	)	PUNCT
eurjchem-1706	111	43	,	,	PUNCT
eurjchem-1706	111	44	ionization	ionization	NOUN
eurjchem-1706	111	45	potential	potential	NOUN
eurjchem-1706	111	46	(	(	PUNCT
eurjchem-1706	111	47	i	i	NOUN
eurjchem-1706	111	48	)	)	PUNCT
eurjchem-1706	111	49	and	and	CCONJ
eurjchem-1706	111	50	global	global	ADJ
eurjchem-1706	111	51	softness	softness	NOUN
eurjchem-1706	111	52	(	(	PUNCT
eurjchem-1706	111	53	s	s	NOUN
eurjchem-1706	111	54	)	)	PUNCT
eurjchem-1706	111	55	which	which	PRON
eurjchem-1706	111	56	are	be	AUX
eurjchem-1706	111	57	calculated	calculate	VERB
eurjchem-1706	111	58	at	at	ADP
eurjchem-1706	111	59	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-1706	111	60	,	,	PUNCT
eurjchem-1706	111	61	p	p	NOUN
eurjchem-1706	111	62	)	)	PUNCT
eurjchem-1706	111	63	.	.	PUNCT
eurjchem-1706	112	1	the	the	DET
eurjchem-1706	112	2	studied	study	VERB
eurjchem-1706	112	3	compounds	compound	NOUN
eurjchem-1706	112	4	were	be	AUX
eurjchem-1706	112	5	calculated	calculate	VERB
eurjchem-1706	112	6	the	the	DET
eurjchem-1706	112	7	frontier	frontier	NOUN
eurjchem-1706	112	8	molecular	molecular	ADJ
eurjchem-1706	112	9	orbital	orbital	ADJ
eurjchem-1706	112	10	(	(	PUNCT
eurjchem-1706	112	11	fmo	fmo	NOUN
eurjchem-1706	112	12	)	)	PUNCT
eurjchem-1706	112	13	energies	energy	NOUN
eurjchem-1706	112	14	at	at	ADP
eurjchem-1706	112	15	the	the	DET
eurjchem-1706	112	16	same	same	ADJ
eurjchem-1706	112	17	level	level	NOUN
eurjchem-1706	112	18	of	of	ADP
eurjchem-1706	112	19	theory	theory	NOUN
eurjchem-1706	112	20	.	.	PUNCT
eurjchem-1706	113	1	the	the	DET
eurjchem-1706	113	2	electron	electron	NOUN
eurjchem-1706	113	3	donating	donate	VERB
eurjchem-1706	113	4	ability	ability	NOUN
eurjchem-1706	113	5	characterized	characterize	VERB
eurjchem-1706	113	6	by	by	ADP
eurjchem-1706	113	7	homo	homo	NOUN
eurjchem-1706	113	8	energy	energy	NOUN
eurjchem-1706	113	9	,	,	PUNCT
eurjchem-1706	113	10	while	while	SCONJ
eurjchem-1706	113	11	lumo	lumo	ADJ
eurjchem-1706	113	12	energy	energy	NOUN
eurjchem-1706	113	13	characterizes	characterize	VERB
eurjchem-1706	113	14	the	the	DET
eurjchem-1706	113	15	electron	electron	NOUN
eurjchem-1706	113	16	withdrawing	withdraw	VERB
eurjchem-1706	113	17	ability	ability	NOUN
eurjchem-1706	113	18	.	.	PUNCT
eurjchem-1706	114	1	energy	energy	NOUN
eurjchem-1706	114	2	gap	gap	NOUN
eurjchem-1706	114	3	(	(	PUNCT
eurjchem-1706	114	4	eg	eg	NOUN
eurjchem-1706	114	5	)	)	PUNCT
eurjchem-1706	114	6	between	between	ADP
eurjchem-1706	114	7	homo	homo	NOUN
eurjchem-1706	114	8	and	and	CCONJ
eurjchem-1706	114	9	lumo	lumo	NOUN
eurjchem-1706	114	10	characterizes	characterize	VERB
eurjchem-1706	114	11	the	the	DET
eurjchem-1706	114	12	molecular	molecular	ADJ
eurjchem-1706	114	13	chemical	chemical	NOUN
eurjchem-1706	114	14	stability	stability	NOUN
eurjchem-1706	114	15	,	,	PUNCT
eurjchem-1706	114	16	which	which	PRON
eurjchem-1706	114	17	is	be	AUX
eurjchem-1706	114	18	a	a	DET
eurjchem-1706	114	19	critical	critical	ADJ
eurjchem-1706	114	20	parameter	parameter	NOUN
eurjchem-1706	114	21	in	in	ADP
eurjchem-1706	114	22	determining	determine	VERB
eurjchem-1706	114	23	molecular	molecular	ADJ
eurjchem-1706	114	24	electrical	electrical	ADJ
eurjchem-1706	114	25	transport	transport	NOUN
eurjchem-1706	114	26	properties	property	NOUN
eurjchem-1706	114	27	because	because	SCONJ
eurjchem-1706	114	28	it	it	PRON
eurjchem-1706	114	29	is	be	AUX
eurjchem-1706	114	30	a	a	DET
eurjchem-1706	114	31	measure	measure	NOUN
eurjchem-1706	114	32	of	of	ADP
eurjchem-1706	114	33	electron	electron	NOUN
eurjchem-1706	114	34	conductivity	conductivity	NOUN
eurjchem-1706	114	35	.	.	PUNCT
eurjchem-1706	115	1	the	the	DET
eurjchem-1706	115	2	results	result	NOUN
eurjchem-1706	115	3	in	in	ADP
eurjchem-1706	115	4	figures	figure	NOUN
eurjchem-1706	115	5	5	5	NUM
eurjchem-1706	115	6	,	,	PUNCT
eurjchem-1706	115	7	6	6	NUM
eurjchem-1706	115	8	and	and	CCONJ
eurjchem-1706	115	9	table	table	NOUN
eurjchem-1706	115	10	3	3	NUM
eurjchem-1706	115	11	indicate	indicate	VERB
eurjchem-1706	115	12	that	that	SCONJ
eurjchem-1706	115	13	the	the	PRON
eurjchem-1706	115	14	smaller	small	ADJ
eurjchem-1706	115	15	the	the	DET
eurjchem-1706	115	16	energy	energy	NOUN
eurjchem-1706	115	17	gap	gap	NOUN
eurjchem-1706	115	18	the	the	PRON
eurjchem-1706	115	19	easier	easier	ADV
eurjchem-1706	115	20	the	the	DET
eurjchem-1706	115	21	charge	charge	NOUN
eurjchem-1706	115	22	transfer	transfer	NOUN
eurjchem-1706	115	23	and	and	CCONJ
eurjchem-1706	115	24	the	the	DET
eurjchem-1706	115	25	polarization	polarization	NOUN
eurjchem-1706	115	26	occurs	occur	VERB
eurjchem-1706	115	27	within	within	ADP
eurjchem-1706	115	28	the	the	DET
eurjchem-1706	115	29	molecule	molecule	NOUN
eurjchem-1706	115	30	.	.	PUNCT
eurjchem-1706	116	1	2018	2018	NUM
eurjchem-1706	116	2	–	–	PUNCT
eurjchem-1706	116	3	european	european	ADJ
eurjchem-1706	116	4	journal	journal	NOUN
eurjchem-1706	116	5	of	of	ADP
eurjchem-1706	116	6	chemistry	chemistry	NOUN
eurjchem-1706	116	7	–	–	PUNCT
eurjchem-1706	116	8	cc	cc	NOUN
eurjchem-1706	116	9	by	by	ADP
eurjchem-1706	116	10	nc	nc	PROPN
eurjchem-1706	116	11	–	–	PUNCT
eurjchem-1706	116	12	doi	doi	PROPN
eurjchem-1706	116	13	:	:	PUNCT
eurjchem-1706	116	14	10.5155	10.5155	NUM
eurjchem-1706	116	15	/	/	SYM
eurjchem-1706	116	16	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	116	17	-	-	PUNCT
eurjchem-1706	116	18	302.1706	302.1706	NUM
eurjchem-1706	116	19	290	290	NUM
eurjchem-1706	116	20	shimaa	shimaa	NOUN
eurjchem-1706	116	21	abdel	abdel	PROPN
eurjchem-1706	116	22	halim	halim	PROPN
eurjchem-1706	116	23	/	/	SYM
eurjchem-1706	116	24	european	european	PROPN
eurjchem-1706	116	25	journal	journal	PROPN
eurjchem-1706	116	26	of	of	ADP
eurjchem-1706	116	27	chemistry	chemistry	NOUN
eurjchem-1706	116	28	9	9	NUM
eurjchem-1706	116	29	(	(	PUNCT
eurjchem-1706	116	30	4	4	NUM
eurjchem-1706	116	31	)	)	PUNCT
eurjchem-1706	116	32	(	(	PUNCT
eurjchem-1706	116	33	2018	2018	NUM
eurjchem-1706	116	34	)	)	PUNCT
eurjchem-1706	116	35	287	287	NUM
eurjchem-1706	116	36	-	-	SYM
eurjchem-1706	116	37	302	302	NUM
eurjchem-1706	116	38	table	table	NOUN
eurjchem-1706	116	39	1	1	NUM
eurjchem-1706	116	40	.	.	PUNCT
eurjchem-1706	116	41	selected	select	VERB
eurjchem-1706	116	42	experimental	experimental	ADJ
eurjchem-1706	116	43	and	and	CCONJ
eurjchem-1706	116	44	theoretical	theoretical	ADJ
eurjchem-1706	116	45	bond	bond	NOUN
eurjchem-1706	116	46	lengths	length	NOUN
eurjchem-1706	116	47	and	and	CCONJ
eurjchem-1706	116	48	bond	bond	NOUN
eurjchem-1706	116	49	angles	angle	NOUN
eurjchem-1706	116	50	for	for	ADP
eurjchem-1706	116	51	the	the	DET
eurjchem-1706	116	52	studied	study	VERB
eurjchem-1706	116	53	compounds	compound	NOUN
eurjchem-1706	116	54	1	1	NUM
eurjchem-1706	116	55	-	-	SYM
eurjchem-1706	116	56	5	5	NUM
eurjchem-1706	116	57	computed	compute	VERB
eurjchem-1706	116	58	at	at	ADP
eurjchem-1706	116	59	the	the	DET
eurjchem-1706	116	60	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	116	61	-	-	NOUN
eurjchem-1706	116	62	311g(d	311g(d	NUM
eurjchem-1706	116	63	,	,	PUNCT
eurjchem-1706	116	64	p	p	NOUN
eurjchem-1706	116	65	)	)	PUNCT
eurjchem-1706	116	66	level	level	NOUN
eurjchem-1706	116	67	of	of	ADP
eurjchem-1706	116	68	theory	theory	NOUN
eurjchem-1706	116	69	.	.	PUNCT
eurjchem-1706	117	1	parameters	parameter	NOUN
eurjchem-1706	117	2	experimental	experimental	ADJ
eurjchem-1706	117	3	[	[	X
eurjchem-1706	117	4	45	45	NUM
eurjchem-1706	117	5	-	-	SYM
eurjchem-1706	117	6	47	47	NUM
eurjchem-1706	117	7	]	]	PUNCT
eurjchem-1706	117	8	compound	compound	NOUN
eurjchem-1706	117	9	1	1	NUM
eurjchem-1706	117	10	2	2	NUM
eurjchem-1706	117	11	3	3	NUM
eurjchem-1706	117	12	4	4	NUM
eurjchem-1706	117	13	5	5	NUM
eurjchem-1706	117	14	bond	bond	NOUN
eurjchem-1706	117	15	lengths	length	NOUN
eurjchem-1706	117	16	(	(	PUNCT
eurjchem-1706	117	17	å	å	NOUN
eurjchem-1706	117	18	)	)	PUNCT
eurjchem-1706	117	19	c1	c1	PROPN
eurjchem-1706	117	20	-	-	PUNCT
eurjchem-1706	117	21	n4	n4	PROPN
eurjchem-1706	117	22	1.361	1.361	NUM
eurjchem-1706	117	23	1.350	1.350	NUM
eurjchem-1706	117	24	1.378	1.378	NUM
eurjchem-1706	117	25	1.351	1.351	NUM
eurjchem-1706	117	26	1.342	1.342	NUM
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eurjchem-1706	117	28	n4	n4	PROPN
eurjchem-1706	117	29	-	-	PUNCT
eurjchem-1706	117	30	c3	c3	PROPN
eurjchem-1706	117	31	1.343	1.343	NUM
eurjchem-1706	117	32	1.332	1.332	NUM
eurjchem-1706	117	33	1.303	1.303	NUM
eurjchem-1706	117	34	1.331	1.331	NUM
eurjchem-1706	117	35	1.333	1.333	NUM
eurjchem-1706	117	36	1.331	1.331	NUM
eurjchem-1706	117	37	c3	c3	PROPN
eurjchem-1706	117	38	-	-	PUNCT
eurjchem-1706	117	39	c16	c16	PROPN
eurjchem-1706	117	40	1.471	1.471	NUM
eurjchem-1706	117	41	1.486	1.486	NUM
eurjchem-1706	117	42	1.475	1.475	NUM
eurjchem-1706	117	43	1.486	1.486	NUM
eurjchem-1706	117	44	1.479	1.479	NUM
eurjchem-1706	117	45	1.485	1.485	NUM
eurjchem-1706	117	46	c16	c16	NOUN
eurjchem-1706	117	47	-	-	PUNCT
eurjchem-1706	117	48	c2	c2	PROPN
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eurjchem-1706	117	52	1.567	1.567	NUM
eurjchem-1706	117	53	1.575	1.575	NUM
eurjchem-1706	117	54	1.566	1.566	NUM
eurjchem-1706	117	55	c2	c2	PROPN
eurjchem-1706	117	56	-	-	PUNCT
eurjchem-1706	117	57	c58	c58	PROPN
eurjchem-1706	117	58	1.565	1.565	NUM
eurjchem-1706	117	59	1.570	1.570	NUM
eurjchem-1706	117	60	1.568	1.568	NUM
eurjchem-1706	117	61	1.569	1.569	NUM
eurjchem-1706	117	62	1.564	1.564	NUM
eurjchem-1706	117	63	1.570	1.570	NUM
eurjchem-1706	117	64	c2	c2	PROPN
eurjchem-1706	117	65	-	-	PUNCT
eurjchem-1706	117	66	o7	o7	PROPN
eurjchem-1706	117	67	1.212	1.212	NUM
eurjchem-1706	117	68	1.202	1.202	NUM
eurjchem-1706	117	69	1.192	1.192	NUM
eurjchem-1706	117	70	1.201	1.201	NUM
eurjchem-1706	117	71	1.199	1.199	NUM
eurjchem-1706	117	72	1.202	1.202	NUM
eurjchem-1706	117	73	n4	n4	PROPN
eurjchem-1706	117	74	-	-	PUNCT
eurjchem-1706	117	75	c8	c8	PROPN
eurjchem-1706	117	76	1.505	1.505	NUM
eurjchem-1706	117	77	1.491	1.491	NUM
eurjchem-1706	117	78	1.490	1.490	NUM
eurjchem-1706	117	79	1.491	1.491	NUM
eurjchem-1706	117	80	1.502	1.502	NUM
eurjchem-1706	117	81	1.491	1.491	NUM
eurjchem-1706	117	82	c8	c8	NOUN
eurjchem-1706	117	83	-	-	PUNCT
eurjchem-1706	117	84	c9	c9	PROPN
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eurjchem-1706	117	86	1.525	1.525	NUM
eurjchem-1706	117	87	1.526	1.526	NUM
eurjchem-1706	117	88	1.525	1.525	NUM
eurjchem-1706	117	89	1.524	1.524	NUM
eurjchem-1706	117	90	1.525	1.525	NUM
eurjchem-1706	117	91	c16	c16	NOUN
eurjchem-1706	117	92	-	-	PUNCT
eurjchem-1706	117	93	n19	n19	PROPN
eurjchem-1706	117	94	1.505	1.505	NUM
eurjchem-1706	117	95	1.476	1.476	NUM
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eurjchem-1706	117	97	1.474	1.474	NUM
eurjchem-1706	117	98	1.466	1.466	NUM
eurjchem-1706	117	99	1.475	1.475	NUM
eurjchem-1706	117	100	n18	n18	NUM
eurjchem-1706	117	101	-	-	PUNCT
eurjchem-1706	117	102	n19	n19	PROPN
eurjchem-1706	117	103	1.385	1.385	NUM
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eurjchem-1706	117	106	1.361	1.361	NUM
eurjchem-1706	117	107	1.367	1.367	NUM
eurjchem-1706	117	108	1.359	1.359	NUM
eurjchem-1706	117	109	n18	n18	PROPN
eurjchem-1706	117	110	-	-	PUNCT
eurjchem-1706	117	111	c17	c17	NOUN
eurjchem-1706	117	112	1.275	1.275	NUM
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eurjchem-1706	117	115	1.287	1.287	NUM
eurjchem-1706	117	116	1.289	1.289	NUM
eurjchem-1706	117	117	1.287	1.287	NUM
eurjchem-1706	117	118	c92	c92	NOUN
eurjchem-1706	117	119	-	-	PUNCT
eurjchem-1706	117	120	c42	c42	VERB
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eurjchem-1706	117	124	1.520	1.520	NUM
eurjchem-1706	117	125	1.523	1.523	NUM
eurjchem-1706	117	126	1.519	1.519	NUM
eurjchem-1706	117	127	c17	c17	NOUN
eurjchem-1706	117	128	-	-	PUNCT
eurjchem-1706	117	129	c31	c31	PROPN
eurjchem-1706	117	130	1.471	1.471	NUM
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eurjchem-1706	117	132	1.467	1.467	NUM
eurjchem-1706	117	133	1.466	1.466	NUM
eurjchem-1706	117	134	1.456	1.456	NUM
eurjchem-1706	117	135	1.466	1.466	NUM
eurjchem-1706	117	136	n19	n19	NOUN
eurjchem-1706	117	137	-	-	PUNCT
eurjchem-1706	117	138	c20	c20	NOUN
eurjchem-1706	117	139	1.395	1.395	NUM
eurjchem-1706	117	140	1.404	1.404	NUM
eurjchem-1706	117	141	1.389	1.389	NUM
eurjchem-1706	117	142	1.406	1.406	NUM
eurjchem-1706	117	143	1.412	1.412	NUM
eurjchem-1706	117	144	1.405	1.405	NUM
eurjchem-1706	117	145	c58	c58	NOUN
eurjchem-1706	117	146	-	-	PUNCT
eurjchem-1706	117	147	n56	n56	NOUN
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eurjchem-1706	117	150	1.525	1.525	NUM
eurjchem-1706	117	151	1.524	1.524	NUM
eurjchem-1706	117	152	1.485	1.485	NUM
eurjchem-1706	117	153	1.525	1.525	NUM
eurjchem-1706	117	154	n56	n56	NOUN
eurjchem-1706	117	155	-	-	PUNCT
eurjchem-1706	117	156	n57	n57	NOUN
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eurjchem-1706	117	164	-	-	PUNCT
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eurjchem-1706	117	169	1.286	1.286	NUM
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eurjchem-1706	117	173	-	-	PUNCT
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eurjchem-1706	117	178	1.526	1.526	NUM
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eurjchem-1706	117	187	1.512	1.512	NUM
eurjchem-1706	117	188	1.512	1.512	NUM
eurjchem-1706	117	189	1.512	1.512	NUM
eurjchem-1706	117	190	c54	c54	NOUN
eurjchem-1706	117	191	-	-	PUNCT
eurjchem-1706	117	192	c70	c70	NOUN
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eurjchem-1706	117	199	n56	n56	NOUN
eurjchem-1706	117	200	-	-	PUNCT
eurjchem-1706	117	201	c59	c59	NOUN
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eurjchem-1706	118	4	1.417	1.417	NUM
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eurjchem-1706	118	8	angles	angle	NOUN
eurjchem-1706	118	9	(	(	PUNCT
eurjchem-1706	118	10	°	°	PROPN
eurjchem-1706	118	11	)	)	PUNCT
eurjchem-1706	118	12	<	<	X
eurjchem-1706	118	13	c1	c1	PROPN
eurjchem-1706	118	14	-	-	PUNCT
eurjchem-1706	118	15	n4	n4	PROPN
eurjchem-1706	118	16	-	-	PUNCT
eurjchem-1706	118	17	c3	c3	PROPN
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eurjchem-1706	118	21	126.35	126.35	NUM
eurjchem-1706	118	22	126.16	126.16	NUM
eurjchem-1706	118	23	126.44	126.44	NUM
eurjchem-1706	118	24	<	<	X
eurjchem-1706	118	25	n4	n4	PROPN
eurjchem-1706	118	26	-	-	PUNCT
eurjchem-1706	118	27	c3	c3	PROPN
eurjchem-1706	118	28	-	-	PUNCT
eurjchem-1706	118	29	c16	c16	PROPN
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eurjchem-1706	118	33	119.07	119.07	NUM
eurjchem-1706	118	34	121.00	121.00	NUM
eurjchem-1706	118	35	119.25	119.25	NUM
eurjchem-1706	118	36	<	<	X
eurjchem-1706	118	37	c3	c3	PROPN
eurjchem-1706	118	38	-	-	PUNCT
eurjchem-1706	118	39	c16	c16	PROPN
eurjchem-1706	118	40	-	-	PUNCT
eurjchem-1706	118	41	c2	c2	PROPN
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eurjchem-1706	118	45	111.28	111.28	NUM
eurjchem-1706	118	46	111.43	111.43	NUM
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eurjchem-1706	118	48	<	<	X
eurjchem-1706	118	49	c16	c16	PROPN
eurjchem-1706	118	50	-	-	PUNCT
eurjchem-1706	118	51	c2	c2	PROPN
eurjchem-1706	118	52	-	-	PUNCT
eurjchem-1706	118	53	c58	c58	PROPN
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eurjchem-1706	118	60	<	<	X
eurjchem-1706	118	61	c58	c58	PROPN
eurjchem-1706	118	62	-	-	PUNCT
eurjchem-1706	118	63	c2	c2	PROPN
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eurjchem-1706	118	65	o7	o7	PROPN
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eurjchem-1706	118	72	<	<	X
eurjchem-1706	118	73	c3	c3	PROPN
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eurjchem-1706	118	75	n4	n4	PROPN
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eurjchem-1706	118	77	c8	c8	PROPN
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eurjchem-1706	118	85	n4	n4	PROPN
eurjchem-1706	118	86	-	-	PUNCT
eurjchem-1706	118	87	c8	c8	PROPN
eurjchem-1706	118	88	-	-	PUNCT
eurjchem-1706	118	89	c9	c9	NOUN
eurjchem-1706	118	90	115.80	115.80	NUM
eurjchem-1706	118	91	113.03	113.03	NUM
eurjchem-1706	118	92	113.01	113.01	NUM
eurjchem-1706	118	93	113.06	113.06	NUM
eurjchem-1706	118	94	112.54	112.54	NUM
eurjchem-1706	118	95	113.01	113.01	NUM
eurjchem-1706	118	96	<	<	X
eurjchem-1706	118	97	c2	c2	PROPN
eurjchem-1706	118	98	-	-	PUNCT
eurjchem-1706	118	99	c16	c16	PROPN
eurjchem-1706	118	100	-	-	PUNCT
eurjchem-1706	118	101	n19	n19	PROPN
eurjchem-1706	118	102	110.96	110.96	NUM
eurjchem-1706	118	103	110.55	110.55	NUM
eurjchem-1706	118	104	110.53	110.53	NUM
eurjchem-1706	118	105	110.74	110.74	NUM
eurjchem-1706	118	106	109.85	109.85	NUM
eurjchem-1706	118	107	110.78	110.78	NUM
eurjchem-1706	118	108	<	<	X
eurjchem-1706	118	109	c20	c20	NOUN
eurjchem-1706	118	110	-	-	PUNCT
eurjchem-1706	118	111	n18n19	n18n19	PROPN
eurjchem-1706	118	112	119.55	119.55	NUM
eurjchem-1706	118	113	118.63	118.63	NUM
eurjchem-1706	118	114	118.64	118.64	NUM
eurjchem-1706	118	115	118.51	118.51	NUM
eurjchem-1706	118	116	118.18	118.18	NUM
eurjchem-1706	118	117	118.64	118.64	NUM
eurjchem-1706	118	118	<	<	X
eurjchem-1706	118	119	n18n19	n18n19	NOUN
eurjchem-1706	118	120	-	-	PUNCT
eurjchem-1706	118	121	c17	c17	NOUN
eurjchem-1706	118	122	110.69	110.69	NUM
eurjchem-1706	118	123	110.10	110.10	NUM
eurjchem-1706	118	124	111.60	111.60	NUM
eurjchem-1706	118	125	110.96	110.96	NUM
eurjchem-1706	118	126	110.87	110.87	NUM
eurjchem-1706	118	127	111.07	111.07	NUM
eurjchem-1706	118	128	<	<	X
eurjchem-1706	118	129	n18	n18	PROPN
eurjchem-1706	118	130	-	-	PUNCT
eurjchem-1706	118	131	c17c92	c17c92	NOUN
eurjchem-1706	118	132	109.41	109.41	NUM
eurjchem-1706	118	133	112.69	112.69	NUM
eurjchem-1706	118	134	112.27	112.27	NUM
eurjchem-1706	118	135	112.59	112.59	NUM
eurjchem-1706	118	136	112.28	112.28	NUM
eurjchem-1706	118	137	112.60	112.60	NUM
eurjchem-1706	118	138	<	<	NOUN
eurjchem-1706	118	139	c17	c17	NOUN
eurjchem-1706	118	140	-	-	PUNCT
eurjchem-1706	118	141	c92	c92	NOUN
eurjchem-1706	118	142	-	-	PUNCT
eurjchem-1706	118	143	c16	c16	PROPN
eurjchem-1706	118	144	97.411	97.411	NUM
eurjchem-1706	118	145	99.77	99.77	NUM
eurjchem-1706	118	146	99.60	99.60	NUM
eurjchem-1706	118	147	99.69	99.69	NUM
eurjchem-1706	118	148	99.47	99.47	NUM
eurjchem-1706	118	149	99.79	99.79	NUM
eurjchem-1706	118	150	<	<	X
eurjchem-1706	118	151	c92	c92	PROPN
eurjchem-1706	118	152	-	-	PUNCT
eurjchem-1706	118	153	c16	c16	PROPN
eurjchem-1706	118	154	-	-	PUNCT
eurjchem-1706	118	155	c2	c2	PROPN
eurjchem-1706	118	156	107.99	107.99	NUM
eurjchem-1706	118	157	106.50	106.50	NUM
eurjchem-1706	118	158	106.20	106.20	NUM
eurjchem-1706	118	159	106.32	106.32	NUM
eurjchem-1706	118	160	108.14	108.14	NUM
eurjchem-1706	118	161	105.91	105.91	NUM
eurjchem-1706	118	162	<	<	X
eurjchem-1706	118	163	c16	c16	PROPN
eurjchem-1706	118	164	-	-	PUNCT
eurjchem-1706	118	165	n19	n19	NOUN
eurjchem-1706	118	166	-	-	PUNCT
eurjchem-1706	118	167	c20	c20	NOUN
eurjchem-1706	118	168	127.61	127.61	NUM
eurjchem-1706	118	169	128.79	128.79	NUM
eurjchem-1706	118	170	128.60	128.60	NUM
eurjchem-1706	118	171	128.75	128.75	NUM
eurjchem-1706	118	172	128.82	128.82	NUM
eurjchem-1706	118	173	128.72	128.72	NUM
eurjchem-1706	118	174	<	<	X
eurjchem-1706	118	175	n18	n18	PROPN
eurjchem-1706	118	176	-	-	PUNCT
eurjchem-1706	118	177	c17	c17	NOUN
eurjchem-1706	118	178	-	-	PUNCT
eurjchem-1706	118	179	c31	c31	NOUN
eurjchem-1706	118	180	125.00	125.00	NUM
eurjchem-1706	118	181	121.26	121.26	NUM
eurjchem-1706	118	182	121.70	121.70	NUM
eurjchem-1706	118	183	121.56	121.56	NUM
eurjchem-1706	118	184	121.96	121.96	NUM
eurjchem-1706	118	185	121.49	121.49	NUM
eurjchem-1706	118	186	<	<	NOUN
eurjchem-1706	118	187	c92	c92	NOUN
eurjchem-1706	118	188	-	-	PUNCT
eurjchem-1706	118	189	c17	c17	NOUN
eurjchem-1706	118	190	-	-	PUNCT
eurjchem-1706	118	191	c31	c31	NOUN
eurjchem-1706	118	192	125.99	125.99	NUM
eurjchem-1706	118	193	125.99	125.99	NUM
eurjchem-1706	118	194	125.97	125.97	NUM
eurjchem-1706	118	195	125.80	125.80	NUM
eurjchem-1706	118	196	125.74	125.74	NUM
eurjchem-1706	118	197	125.84	125.84	NUM
eurjchem-1706	118	198	<	<	X
eurjchem-1706	118	199	c16	c16	PROPN
eurjchem-1706	118	200	-	-	PUNCT
eurjchem-1706	118	201	c92	c92	NOUN
eurjchem-1706	118	202	-	-	PUNCT
eurjchem-1706	118	203	c42	c42	VERB
eurjchem-1706	118	204	115.92	115.92	NUM
eurjchem-1706	118	205	114.69	114.69	NUM
eurjchem-1706	118	206	115.17	115.17	NUM
eurjchem-1706	118	207	114.83	114.83	NUM
eurjchem-1706	118	208	113.52	113.52	NUM
eurjchem-1706	118	209	114.71	114.71	NUM
eurjchem-1706	118	210	<	<	X
eurjchem-1706	118	211	c2	c2	PROPN
eurjchem-1706	118	212	-	-	PUNCT
eurjchem-1706	118	213	c58	c58	PROPN
eurjchem-1706	118	214	-	-	PUNCT
eurjchem-1706	118	215	n56	n56	NOUN
eurjchem-1706	118	216	105.00	105.00	NUM
eurjchem-1706	118	217	106.24	106.24	NUM
eurjchem-1706	118	218	106.23	106.23	NUM
eurjchem-1706	118	219	106.21	106.21	NUM
eurjchem-1706	118	220	107.33	107.33	NUM
eurjchem-1706	118	221	106.18	106.18	NUM
eurjchem-1706	118	222	<	<	X
eurjchem-1706	118	223	c58	c58	PROPN
eurjchem-1706	118	224	-	-	PUNCT
eurjchem-1706	118	225	n56	n56	NOUN
eurjchem-1706	118	226	-	-	PUNCT
eurjchem-1706	118	227	n57	n57	NOUN
eurjchem-1706	118	228	112.95	112.95	NUM
eurjchem-1706	118	229	111.87	111.87	NUM
eurjchem-1706	118	230	111.74	111.74	NUM
eurjchem-1706	118	231	111.78	111.78	NUM
eurjchem-1706	118	232	113.08	113.08	NUM
eurjchem-1706	118	233	111.67	111.67	NUM
eurjchem-1706	118	234	<	<	NOUN
eurjchem-1706	118	235	c54	c54	NOUN
eurjchem-1706	118	236	-	-	PUNCT
eurjchem-1706	118	237	c53	c53	NOUN
eurjchem-1706	118	238	-	-	PUNCT
eurjchem-1706	118	239	c58	c58	NOUN
eurjchem-1706	118	240	100.36	100.36	NUM
eurjchem-1706	118	241	102.22	102.22	NUM
eurjchem-1706	118	242	101.95	101.95	NUM
eurjchem-1706	118	243	102.17	102.17	NUM
eurjchem-1706	118	244	101.02	101.02	NUM
eurjchem-1706	118	245	102.18	102.18	NUM
eurjchem-1706	118	246	<	<	NOUN
eurjchem-1706	118	247	c53	c53	NOUN
eurjchem-1706	118	248	-	-	PUNCT
eurjchem-1706	118	249	c58	c58	NOUN
eurjchem-1706	118	250	-	-	PUNCT
eurjchem-1706	118	251	c1	c1	NOUN
eurjchem-1706	118	252	117.96	117.96	NUM
eurjchem-1706	118	253	112.22	112.22	NUM
eurjchem-1706	118	254	111.83	111.83	NUM
eurjchem-1706	118	255	112.24	112.24	NUM
eurjchem-1706	118	256	113.29	113.29	NUM
eurjchem-1706	118	257	112.23	112.23	NUM
eurjchem-1706	118	258	<	<	NOUN
eurjchem-1706	118	259	n57	n57	NUM
eurjchem-1706	118	260	-	-	PUNCT
eurjchem-1706	118	261	n56	n56	NOUN
eurjchem-1706	118	262	-	-	PUNCT
eurjchem-1706	118	263	c59	c59	NOUN
eurjchem-1706	118	264	117.99	117.99	NUM
eurjchem-1706	118	265	116.68	116.68	NUM
eurjchem-1706	118	266	116.85	116.85	NUM
eurjchem-1706	118	267	116.70	116.70	NUM
eurjchem-1706	118	268	116.54	116.54	NUM
eurjchem-1706	118	269	116.69	116.69	NUM
eurjchem-1706	118	270	<	<	X
eurjchem-1706	118	271	c58	c58	PROPN
eurjchem-1706	118	272	-	-	PUNCT
eurjchem-1706	118	273	n56	n56	NOUN
eurjchem-1706	118	274	-	-	PUNCT
eurjchem-1706	118	275	c59	c59	NOUN
eurjchem-1706	118	276	125.99	125.99	NUM
eurjchem-1706	118	277	125.75	125.75	NUM
eurjchem-1706	118	278	125.69	125.69	NUM
eurjchem-1706	118	279	125.82	125.82	NUM
eurjchem-1706	118	280	127.34	127.34	NUM
eurjchem-1706	118	281	125.96	125.96	NUM
eurjchem-1706	118	282	<	<	X
eurjchem-1706	118	283	n57	n57	ADJ
eurjchem-1706	118	284	-	-	PUNCT
eurjchem-1706	118	285	c54	c54	NOUN
eurjchem-1706	118	286	-	-	PUNCT
eurjchem-1706	118	287	c70	c70	NOUN
eurjchem-1706	118	288	120.00	120.00	NUM
eurjchem-1706	118	289	120.70	120.70	NUM
eurjchem-1706	118	290	120.59	120.59	NUM
eurjchem-1706	118	291	120.77	120.77	NUM
eurjchem-1706	118	292	120.86	120.86	NUM
eurjchem-1706	118	293	120.80	120.80	NUM
eurjchem-1706	118	294	<	<	NOUN
eurjchem-1706	118	295	c53	c53	NOUN
eurjchem-1706	118	296	-	-	PUNCT
eurjchem-1706	118	297	c54	c54	NOUN
eurjchem-1706	118	298	-	-	PUNCT
eurjchem-1706	118	299	c70	c70	NOUN
eurjchem-1706	118	300	125.99	125.99	NUM
eurjchem-1706	118	301	126.89	126.89	NUM
eurjchem-1706	118	302	126.97	126.97	NUM
eurjchem-1706	118	303	126.88	126.88	NUM
eurjchem-1706	118	304	127.28	127.28	NUM
eurjchem-1706	118	305	127.03	127.03	NUM
eurjchem-1706	118	306	<	<	NOUN
eurjchem-1706	118	307	c54	c54	NOUN
eurjchem-1706	118	308	-	-	PUNCT
eurjchem-1706	118	309	c53	c53	NOUN
eurjchem-1706	118	310	-	-	PUNCT
eurjchem-1706	118	311	c81	c81	ADJ
eurjchem-1706	118	312	117.80	117.80	NUM
eurjchem-1706	118	313	116.85	116.85	NUM
eurjchem-1706	118	314	117.68	117.68	NUM
eurjchem-1706	118	315	117.10	117.10	NUM
eurjchem-1706	118	316	117.56	117.56	NUM
eurjchem-1706	118	317	117.31	117.31	NUM
eurjchem-1706	118	318	furthermore	furthermore	ADV
eurjchem-1706	118	319	,	,	PUNCT
eurjchem-1706	118	320	the	the	DET
eurjchem-1706	118	321	order	order	NOUN
eurjchem-1706	118	322	of	of	ADP
eurjchem-1706	118	323	increasing	increase	VERB
eurjchem-1706	118	324	reactivity	reactivity	NOUN
eurjchem-1706	118	325	in	in	ADP
eurjchem-1706	118	326	the	the	DET
eurjchem-1706	118	327	studied	study	VERB
eurjchem-1706	118	328	compounds	compound	NOUN
eurjchem-1706	118	329	is	be	AUX
eurjchem-1706	118	330	4	4	NUM
eurjchem-1706	118	331	>	>	SYM
eurjchem-1706	118	332	5	5	NUM
eurjchem-1706	118	333	>	>	SYM
eurjchem-1706	118	334	1	1	NUM
eurjchem-1706	118	335	>	>	SYM
eurjchem-1706	118	336	3	3	NUM
eurjchem-1706	118	337	>	>	SYM
eurjchem-1706	118	338	2	2	NUM
eurjchem-1706	118	339	.	.	PUNCT
eurjchem-1706	119	1	the	the	DET
eurjchem-1706	119	2	insignificant	insignificant	ADJ
eurjchem-1706	119	3	differences	difference	NOUN
eurjchem-1706	119	4	in	in	ADP
eurjchem-1706	119	5	eg	eg	NOUN
eurjchem-1706	119	6	of	of	ADP
eurjchem-1706	119	7	all	all	DET
eurjchem-1706	119	8	the	the	DET
eurjchem-1706	119	9	studied	study	VERB
eurjchem-1706	119	10	compounds	compound	NOUN
eurjchem-1706	119	11	except	except	SCONJ
eurjchem-1706	119	12	4	4	NUM
eurjchem-1706	119	13	is	be	AUX
eurjchem-1706	119	14	due	due	ADJ
eurjchem-1706	119	15	to	to	ADP
eurjchem-1706	119	16	the	the	DET
eurjchem-1706	119	17	non	non	NOUN
eurjchem-1706	119	18	-	-	NOUN
eurjchem-1706	119	19	planarity	planarity	NOUN
eurjchem-1706	119	20	of	of	ADP
eurjchem-1706	119	21	the	the	DET
eurjchem-1706	119	22	two	two	NUM
eurjchem-1706	119	23	ph	ph	VERB
eurjchem-1706	119	24	-	-	PUNCT
eurjchem-1706	119	25	x	x	ADJ
eurjchem-1706	119	26	and	and	CCONJ
eurjchem-1706	119	27	ph	ph	NOUN
eurjchem-1706	119	28	-	-	NOUN
eurjchem-1706	119	29	x	x	NOUN
eurjchem-1706	119	30	with	with	ADP
eurjchem-1706	119	31	the	the	DET
eurjchem-1706	119	32	bisspiropipridinon	bisspiropipridinon	NOUN
eurjchem-1706	119	33	/	/	SYM
eurjchem-1706	119	34	pyrazole	pyrazole	NOUN
eurjchem-1706	119	35	(	(	PUNCT
eurjchem-1706	119	36	c.f	c.f	PROPN
eurjchem-1706	119	37	.	.	PROPN
eurjchem-1706	119	38	table	table	NOUN
eurjchem-1706	119	39	3	3	NUM
eurjchem-1706	119	40	)	)	PUNCT
eurjchem-1706	119	41	.	.	PUNCT
eurjchem-1706	120	1	using	use	VERB
eurjchem-1706	120	2	homo	homo	NOUN
eurjchem-1706	120	3	and	and	CCONJ
eurjchem-1706	120	4	lumo	lumo	NOUN
eurjchem-1706	120	5	energies	energy	NOUN
eurjchem-1706	120	6	,	,	PUNCT
eurjchem-1706	120	7	ionization	ionization	NOUN
eurjchem-1706	120	8	potential	potential	NOUN
eurjchem-1706	120	9	and	and	CCONJ
eurjchem-1706	120	10	electron	electron	NOUN
eurjchem-1706	120	11	affinity	affinity	NOUN
eurjchem-1706	120	12	can	can	AUX
eurjchem-1706	120	13	be	be	AUX
eurjchem-1706	120	14	expressed	express	VERB
eurjchem-1706	120	15	as	as	ADP
eurjchem-1706	120	16	i~	i~	PROPN
eurjchem-1706	120	17	-ehomo	-ehomo	NOUN
eurjchem-1706	120	18	,	,	PUNCT
eurjchem-1706	120	19	a~	a~	PROPN
eurjchem-1706	120	20	-elumo	-elumo	PROPN
eurjchem-1706	120	21	at	at	ADP
eurjchem-1706	120	22	the	the	DET
eurjchem-1706	120	23	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	120	24	-	-	PROPN
eurjchem-1706	120	25	311	311	NUM
eurjchem-1706	120	26	g	g	NOUN
eurjchem-1706	120	27	(	(	PUNCT
eurjchem-1706	120	28	d	d	PROPN
eurjchem-1706	120	29	,	,	PUNCT
eurjchem-1706	120	30	p	p	NOUN
eurjchem-1706	120	31	)	)	PUNCT
eurjchem-1706	120	32	as	as	SCONJ
eurjchem-1706	120	33	shown	show	VERB
eurjchem-1706	120	34	in	in	ADP
eurjchem-1706	120	35	table	table	NOUN
eurjchem-1706	120	36	3	3	NUM
eurjchem-1706	120	37	.	.	PUNCT
eurjchem-1706	121	1	the	the	DET
eurjchem-1706	121	2	variation	variation	NOUN
eurjchem-1706	121	3	of	of	ADP
eurjchem-1706	121	4	electronegativity	electronegativity	NOUN
eurjchem-1706	121	5	(	(	PUNCT
eurjchem-1706	121	6	x	x	X
eurjchem-1706	121	7	)	)	PUNCT
eurjchem-1706	121	8	values	value	NOUN
eurjchem-1706	121	9	is	be	AUX
eurjchem-1706	121	10	supported	support	VERB
eurjchem-1706	121	11	by	by	ADP
eurjchem-1706	121	12	electrostatic	electrostatic	ADJ
eurjchem-1706	121	13	potential	potential	NOUN
eurjchem-1706	121	14	,	,	PUNCT
eurjchem-1706	121	15	for	for	ADP
eurjchem-1706	121	16	any	any	DET
eurjchem-1706	121	17	two	two	NUM
eurjchem-1706	121	18	molecules	molecule	NOUN
eurjchem-1706	121	19	,	,	PUNCT
eurjchem-1706	121	20	where	where	SCONJ
eurjchem-1706	121	21	electron	electron	NOUN
eurjchem-1706	121	22	will	will	AUX
eurjchem-1706	121	23	be	be	AUX
eurjchem-1706	121	24	partially	partially	ADV
eurjchem-1706	121	25	transferred	transfer	VERB
eurjchem-1706	121	26	from	from	ADP
eurjchem-1706	121	27	one	one	NUM
eurjchem-1706	121	28	of	of	ADP
eurjchem-1706	121	29	low	low	NOUN
eurjchem-1706	121	30	x	x	INTJ
eurjchem-1706	121	31	to	to	ADP
eurjchem-1706	121	32	that	that	PRON
eurjchem-1706	121	33	of	of	ADP
eurjchem-1706	121	34	high	high	ADJ
eurjchem-1706	121	35	x.	x.	NOUN
eurjchem-1706	122	1	the	the	DET
eurjchem-1706	122	2	results	result	NOUN
eurjchem-1706	122	3	show	show	VERB
eurjchem-1706	122	4	that	that	SCONJ
eurjchem-1706	122	5	the	the	DET
eurjchem-1706	122	6	order	order	NOUN
eurjchem-1706	122	7	of	of	ADP
eurjchem-1706	122	8	decreasing	decrease	VERB
eurjchem-1706	122	9	x	x	PUNCT
eurjchem-1706	122	10	is	be	AUX
eurjchem-1706	122	11	2	2	NUM
eurjchem-1706	122	12	˂	˂	NOUN
eurjchem-1706	122	13	1	1	NUM
eurjchem-1706	122	14	˂	˂	NOUN
eurjchem-1706	122	15	3	3	NUM
eurjchem-1706	122	16	˂	˂	PROPN
eurjchem-1706	122	17	5	5	NUM
eurjchem-1706	122	18	˂	˂	PROPN
eurjchem-1706	122	19	4	4	NUM
eurjchem-1706	122	20	.	.	PUNCT
eurjchem-1706	123	1	the	the	DET
eurjchem-1706	123	2	chemical	chemical	ADJ
eurjchem-1706	123	3	hardness	hardness	NOUN
eurjchem-1706	123	4	(	(	PUNCT
eurjchem-1706	123	5	η	η	NOUN
eurjchem-1706	123	6	)	)	PUNCT
eurjchem-1706	123	7	=	=	PUNCT
eurjchem-1706	123	8	(	(	PUNCT
eurjchem-1706	123	9	i	i	NOUN
eurjchem-1706	123	10	-	-	PUNCT
eurjchem-1706	123	11	a)/2	a)/2	PROPN
eurjchem-1706	123	12	,	,	PUNCT
eurjchem-1706	123	13	electronegativity	electronegativity	NOUN
eurjchem-1706	123	14	(	(	PUNCT
eurjchem-1706	123	15	x	x	NOUN
eurjchem-1706	123	16	)	)	PUNCT
eurjchem-1706	123	17	=	=	SYM
eurjchem-1706	123	18	(	(	PUNCT
eurjchem-1706	123	19	i+a)/2	i+a)/2	PROPN
eurjchem-1706	123	20	,	,	PUNCT
eurjchem-1706	123	21	chemical	chemical	ADJ
eurjchem-1706	123	22	potential	potential	NOUN
eurjchem-1706	123	23	(	(	PUNCT
eurjchem-1706	123	24	v	v	NOUN
eurjchem-1706	123	25	)	)	PUNCT
eurjchem-1706	123	26	=	=	SYM
eurjchem-1706	124	1	-(i+a)/2	-(i+a)/2	PROPN
eurjchem-1706	124	2	,	,	PUNCT
eurjchem-1706	124	3	electrophilicity	electrophilicity	NOUN
eurjchem-1706	124	4	(	(	PUNCT
eurjchem-1706	124	5	ω	ω	NOUN
eurjchem-1706	124	6	)	)	PUNCT
eurjchem-1706	124	7	=	=	PUNCT
eurjchem-1706	125	1	μ2/	μ2/	NUM
eurjchem-1706	125	2	2𝜂𝜂	2𝜂𝜂	ADJ
eurjchem-1706	125	3	and	and	CCONJ
eurjchem-1706	125	4	global	global	ADJ
eurjchem-1706	125	5	softness	softness	NOUN
eurjchem-1706	125	6	(	(	PUNCT
eurjchem-1706	125	7	s	s	NOUN
eurjchem-1706	125	8	)	)	PUNCT
eurjchem-1706	125	9	=	=	SYM
eurjchem-1706	125	10	1/2η	1/2η	NUM
eurjchem-1706	125	11	values	value	NOUN
eurjchem-1706	125	12	are	be	AUX
eurjchem-1706	125	13	calculated	calculate	VERB
eurjchem-1706	125	14	and	and	CCONJ
eurjchem-1706	125	15	presented	present	VERB
eurjchem-1706	125	16	in	in	ADP
eurjchem-1706	125	17	table	table	NOUN
eurjchem-1706	125	18	3	3	NUM
eurjchem-1706	125	19	.	.	PUNCT
eurjchem-1706	126	1	the	the	DET
eurjchem-1706	126	2	results	result	NOUN
eurjchem-1706	126	3	of	of	ADP
eurjchem-1706	126	4	small	small	ADJ
eurjchem-1706	126	5	η	η	PROPN
eurjchem-1706	126	6	values	value	NOUN
eurjchem-1706	126	7	for	for	ADP
eurjchem-1706	126	8	the	the	DET
eurjchem-1706	126	9	studied	study	VERB
eurjchem-1706	126	10	compounds	compound	NOUN
eurjchem-1706	126	11	reflect	reflect	VERB
eurjchem-1706	126	12	the	the	DET
eurjchem-1706	126	13	ability	ability	NOUN
eurjchem-1706	126	14	of	of	ADP
eurjchem-1706	126	15	charge	charge	NOUN
eurjchem-1706	126	16	transfer	transfer	NOUN
eurjchem-1706	126	17	inside	inside	ADP
eurjchem-1706	126	18	the	the	DET
eurjchem-1706	126	19	molecule	molecule	NOUN
eurjchem-1706	126	20	.	.	PUNCT
eurjchem-1706	127	1	therefore	therefore	ADV
eurjchem-1706	127	2	,	,	PUNCT
eurjchem-1706	127	3	the	the	DET
eurjchem-1706	127	4	order	order	NOUN
eurjchem-1706	127	5	is	be	AUX
eurjchem-1706	127	6	4	4	NUM
eurjchem-1706	127	7	>	>	SYM
eurjchem-1706	127	8	5	5	NUM
eurjchem-1706	127	9	>	>	SYM
eurjchem-1706	127	10	1	1	NUM
eurjchem-1706	127	11	>	>	SYM
eurjchem-1706	127	12	3	3	NUM
eurjchem-1706	127	13	>	>	SYM
eurjchem-1706	127	14	2	2	NUM
eurjchem-1706	127	15	.	.	X
eurjchem-1706	128	1	there	there	PRON
eurjchem-1706	128	2	is	be	VERB
eurjchem-1706	128	3	a	a	DET
eurjchem-1706	128	4	linear	linear	ADJ
eurjchem-1706	128	5	relationship	relationship	NOUN
eurjchem-1706	128	6	between	between	ADP
eurjchem-1706	128	7	η	η	PROPN
eurjchem-1706	128	8	and	and	CCONJ
eurjchem-1706	128	9	eg	eg	PROPN
eurjchem-1706	128	10	as	as	SCONJ
eurjchem-1706	128	11	shown	show	VERB
eurjchem-1706	128	12	in	in	ADP
eurjchem-1706	128	13	table	table	NOUN
eurjchem-1706	128	14	3	3	NUM
eurjchem-1706	128	15	.	.	PUNCT
eurjchem-1706	128	16	considering	consider	VERB
eurjchem-1706	128	17	η	η	PROPN
eurjchem-1706	128	18	values	value	NOUN
eurjchem-1706	128	19	,	,	PUNCT
eurjchem-1706	128	20	the	the	PRON
eurjchem-1706	128	21	higher	high	ADJ
eurjchem-1706	128	22	the	the	DET
eurjchem-1706	128	23	η	η	PROPN
eurjchem-1706	128	24	values	value	NOUN
eurjchem-1706	128	25	,	,	PUNCT
eurjchem-1706	128	26	the	the	DET
eurjchem-1706	128	27	harder	hard	ADJ
eurjchem-1706	128	28	is	be	AUX
eurjchem-1706	128	29	the	the	DET
eurjchem-1706	128	30	molecule	molecule	NOUN
eurjchem-1706	128	31	and	and	CCONJ
eurjchem-1706	128	32	vice	vice	NOUN
eurjchem-1706	128	33	versa	versa	ADV
eurjchem-1706	128	34	.	.	PUNCT
eurjchem-1706	129	1	3.4	3.4	NUM
eurjchem-1706	129	2	.	.	PUNCT
eurjchem-1706	130	1	nonlinear	nonlinear	ADJ
eurjchem-1706	130	2	optical	optical	ADJ
eurjchem-1706	130	3	analysis	analysis	NOUN
eurjchem-1706	130	4	so	so	ADV
eurjchem-1706	130	5	far	far	ADV
eurjchem-1706	130	6	,	,	PUNCT
eurjchem-1706	130	7	no	no	DET
eurjchem-1706	130	8	experimental	experimental	ADJ
eurjchem-1706	130	9	or	or	CCONJ
eurjchem-1706	130	10	theoretical	theoretical	ADJ
eurjchem-1706	130	11	investigations	investigation	NOUN
eurjchem-1706	130	12	were	be	AUX
eurjchem-1706	130	13	found	find	VERB
eurjchem-1706	130	14	addressing	address	VERB
eurjchem-1706	130	15	nlo	nlo	PROPN
eurjchem-1706	130	16	for	for	ADP
eurjchem-1706	130	17	these	these	DET
eurjchem-1706	130	18	classes	class	NOUN
eurjchem-1706	130	19	of	of	ADP
eurjchem-1706	130	20	molecules	molecule	NOUN
eurjchem-1706	130	21	;	;	PUNCT
eurjchem-1706	130	22	therefore	therefore	ADV
eurjchem-1706	130	23	,	,	PUNCT
eurjchem-1706	130	24	this	this	PRON
eurjchem-1706	130	25	triggered	trigger	VERB
eurjchem-1706	130	26	our	our	PRON
eurjchem-1706	130	27	interest	interest	NOUN
eurjchem-1706	130	28	to	to	PART
eurjchem-1706	130	29	undertake	undertake	VERB
eurjchem-1706	130	30	this	this	DET
eurjchem-1706	130	31	study	study	NOUN
eurjchem-1706	130	32	.	.	PUNCT
eurjchem-1706	131	1	the	the	DET
eurjchem-1706	131	2	relationship	relationship	NOUN
eurjchem-1706	131	3	between	between	ADP
eurjchem-1706	131	4	molecular	molecular	ADJ
eurjchem-1706	131	5	structure	structure	NOUN
eurjchem-1706	131	6	and	and	CCONJ
eurjchem-1706	131	7	nlo	nlo	PROPN
eurjchem-1706	131	8	,	,	PUNCT
eurjchem-1706	131	9	the	the	DET
eurjchem-1706	131	10	polarizibilities	polarizibilitie	NOUN
eurjchem-1706	131	11	and	and	CCONJ
eurjchem-1706	131	12	hyperpolarizibilities	hyperpolarizibilitie	NOUN
eurjchem-1706	131	13	of	of	ADP
eurjchem-1706	131	14	the	the	DET
eurjchem-1706	131	15	studied	study	VERB
eurjchem-1706	131	16	compounds	compound	NOUN
eurjchem-1706	131	17	1	1	NUM
eurjchem-1706	131	18	-	-	SYM
eurjchem-1706	131	19	5	5	NUM
eurjchem-1706	131	20	are	be	AUX
eurjchem-1706	131	21	calculated	calculate	VERB
eurjchem-1706	131	22	using	use	VERB
eurjchem-1706	131	23	dft	dft	PROPN
eurjchem-1706	131	24	/	/	SYM
eurjchem-1706	131	25	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	131	26	-	-	NOUN
eurjchem-1706	131	27	311g(d	311g(d	NUM
eurjchem-1706	131	28	,	,	PUNCT
eurjchem-1706	131	29	p	p	NOUN
eurjchem-1706	131	30	)	)	PUNCT
eurjchem-1706	131	31	investigated	investigate	VERB
eurjchem-1706	131	32	by	by	ADP
eurjchem-1706	131	33	nlo	nlo	PROPN
eurjchem-1706	131	34	due	due	ADP
eurjchem-1706	131	35	to	to	ADP
eurjchem-1706	131	36	its	its	PRON
eurjchem-1706	131	37	importance	importance	NOUN
eurjchem-1706	131	38	in	in	ADP
eurjchem-1706	131	39	providing	provide	VERB
eurjchem-1706	131	40	key	key	ADJ
eurjchem-1706	131	41	functions	function	NOUN
eurjchem-1706	131	42	of	of	ADP
eurjchem-1706	131	43	frequency	frequency	NOUN
eurjchem-1706	131	44	shifting	shifting	NOUN
eurjchem-1706	131	45	,	,	PUNCT
eurjchem-1706	131	46	optical	optical	ADJ
eurjchem-1706	131	47	modulation	modulation	NOUN
eurjchem-1706	131	48	,	,	PUNCT
eurjchem-1706	131	49	switching	switching	NOUN
eurjchem-1706	131	50	,	,	PUNCT
eurjchem-1706	131	51	laser	laser	NOUN
eurjchem-1706	131	52	,	,	PUNCT
eurjchem-1706	131	53	fiber	fiber	NOUN
eurjchem-1706	131	54	,	,	PUNCT
eurjchem-1706	131	55	optical	optical	ADJ
eurjchem-1706	131	56	materials	material	NOUN
eurjchem-1706	131	57	logic	logic	NOUN
eurjchem-1706	131	58	and	and	CCONJ
eurjchem-1706	131	59	optical	optical	ADJ
eurjchem-1706	131	60	memory	memory	NOUN
eurjchem-1706	131	61	for	for	ADP
eurjchem-1706	131	62	the	the	DET
eurjchem-1706	131	63	emerging	emerge	VERB
eurjchem-1706	131	64	technologies	technology	NOUN
eurjchem-1706	131	65	in	in	ADP
eurjchem-1706	131	66	areas	area	NOUN
eurjchem-1706	131	67	such	such	ADJ
eurjchem-1706	131	68	as	as	ADP
eurjchem-1706	131	69	telecommunications	telecommunication	NOUN
eurjchem-1706	131	70	,	,	PUNCT
eurjchem-1706	131	71	signal	signal	NOUN
eurjchem-1706	131	72	processing	processing	NOUN
eurjchem-1706	131	73	and	and	CCONJ
eurjchem-1706	131	74	optical	optical	ADJ
eurjchem-1706	131	75	inter	inter	ADJ
eurjchem-1706	131	76	connections	connection	NOUN
eurjchem-1706	131	77	[	[	X
eurjchem-1706	131	78	49	49	NUM
eurjchem-1706	131	79	]	]	PUNCT
eurjchem-1706	131	80	.	.	PUNCT
eurjchem-1706	132	1	in	in	ADP
eurjchem-1706	132	2	order	order	NOUN
eurjchem-1706	132	3	to	to	PART
eurjchem-1706	132	4	investigate	investigate	VERB
eurjchem-1706	132	5	the	the	DET
eurjchem-1706	132	6	relationship	relationship	NOUN
eurjchem-1706	132	7	between	between	ADP
eurjchem-1706	132	8	molecular	molecular	ADJ
eurjchem-1706	132	9	structure	structure	NOUN
eurjchem-1706	132	10	and	and	CCONJ
eurjchem-1706	132	11	nlo	nlo	PROPN
eurjchem-1706	132	12	,	,	PUNCT
eurjchem-1706	132	13	the	the	DET
eurjchem-1706	132	14	polarizibilities	polarizibilitie	NOUN
eurjchem-1706	132	15	and	and	CCONJ
eurjchem-1706	132	16	hyperpolarizibilities	hyperpolarizibilitie	NOUN
eurjchem-1706	132	17	of	of	ADP
eurjchem-1706	132	18	the	the	DET
eurjchem-1706	132	19	studied	study	VERB
eurjchem-1706	132	20	compounds	compound	NOUN
eurjchem-1706	132	21	1	1	NUM
eurjchem-1706	132	22	-	-	SYM
eurjchem-1706	132	23	5	5	NUM
eurjchem-1706	132	24	are	be	AUX
eurjchem-1706	132	25	calculated	calculate	VERB
eurjchem-1706	132	26	using	use	VERB
eurjchem-1706	132	27	dft	dft	PROPN
eurjchem-1706	132	28	/	/	SYM
eurjchem-1706	132	29	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-1706	132	30	,	,	PUNCT
eurjchem-1706	132	31	p	p	NOUN
eurjchem-1706	132	32	)	)	PUNCT
eurjchem-1706	132	33	.	.	PUNCT
eurjchem-1706	133	1	total	total	ADJ
eurjchem-1706	133	2	static	static	ADJ
eurjchem-1706	133	3	dipole	dipole	NOUN
eurjchem-1706	133	4	moment	moment	NOUN
eurjchem-1706	133	5	(	(	PUNCT
eurjchem-1706	133	6	µ	µ	NOUN
eurjchem-1706	133	7	)	)	PUNCT
eurjchem-1706	133	8	,	,	PUNCT
eurjchem-1706	133	9	the	the	DET
eurjchem-1706	133	10	mean	mean	ADJ
eurjchem-1706	133	11	polarizability	polarizability	NOUN
eurjchem-1706	133	12	(	(	PUNCT
eurjchem-1706	133	13	α	α	NOUN
eurjchem-1706	133	14	)	)	PUNCT
eurjchem-1706	133	15	,	,	PUNCT
eurjchem-1706	133	16	the	the	DET
eurjchem-1706	133	17	anisotropy	anisotropy	NOUN
eurjchem-1706	133	18	of	of	ADP
eurjchem-1706	133	19	the	the	DET
eurjchem-1706	133	20	polarizability	polarizability	NOUN
eurjchem-1706	133	21	∆α	∆α	PROPN
eurjchem-1706	133	22	,	,	PUNCT
eurjchem-1706	133	23	the	the	DET
eurjchem-1706	133	24	mean	mean	ADJ
eurjchem-1706	133	25	first	first	ADJ
eurjchem-1706	133	26	-	-	PUNCT
eurjchem-1706	133	27	order	order	NOUN
eurjchem-1706	133	28	hyperpolarizibility	hyperpolarizibility	NOUN
eurjchem-1706	133	29	(	(	PUNCT
eurjchem-1706	133	30	β	β	NOUN
eurjchem-1706	133	31	)	)	PUNCT
eurjchem-1706	133	32	of	of	ADP
eurjchem-1706	133	33	the	the	DET
eurjchem-1706	133	34	studied	study	VERB
eurjchem-1706	133	35	compounds	compound	NOUN
eurjchem-1706	133	36	1	1	NUM
eurjchem-1706	133	37	-	-	SYM
eurjchem-1706	133	38	5	5	NUM
eurjchem-1706	133	39	are	be	AUX
eurjchem-1706	133	40	listed	list	VERB
eurjchem-1706	133	41	in	in	ADP
eurjchem-1706	133	42	table	table	NOUN
eurjchem-1706	133	43	4	4	NUM
eurjchem-1706	133	44	.	.	SYM
eurjchem-1706	133	45	2018	2018	NUM
eurjchem-1706	133	46	–	–	PUNCT
eurjchem-1706	133	47	european	european	ADJ
eurjchem-1706	133	48	journal	journal	NOUN
eurjchem-1706	133	49	of	of	ADP
eurjchem-1706	133	50	chemistry	chemistry	NOUN
eurjchem-1706	133	51	–	–	PUNCT
eurjchem-1706	133	52	cc	cc	NOUN
eurjchem-1706	133	53	by	by	ADP
eurjchem-1706	133	54	nc	nc	PROPN
eurjchem-1706	133	55	–	–	PUNCT
eurjchem-1706	133	56	doi	doi	PROPN
eurjchem-1706	133	57	:	:	PUNCT
eurjchem-1706	133	58	10.5155	10.5155	NUM
eurjchem-1706	133	59	/	/	SYM
eurjchem-1706	133	60	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	133	61	-	-	PUNCT
eurjchem-1706	133	62	302.1706	302.1706	NUM
eurjchem-1706	133	63	shimaa	shimaa	NOUN
eurjchem-1706	133	64	abdel	abdel	PROPN
eurjchem-1706	133	65	halim	halim	PROPN
eurjchem-1706	133	66	/	/	SYM
eurjchem-1706	133	67	european	european	PROPN
eurjchem-1706	133	68	journal	journal	PROPN
eurjchem-1706	133	69	of	of	ADP
eurjchem-1706	133	70	chemistry	chemistry	NOUN
eurjchem-1706	133	71	9	9	NUM
eurjchem-1706	133	72	(	(	PUNCT
eurjchem-1706	133	73	4	4	NUM
eurjchem-1706	133	74	)	)	PUNCT
eurjchem-1706	133	75	(	(	PUNCT
eurjchem-1706	133	76	2018	2018	NUM
eurjchem-1706	133	77	)	)	PUNCT
eurjchem-1706	133	78	287	287	NUM
eurjchem-1706	133	79	-	-	SYM
eurjchem-1706	133	80	302	302	NUM
eurjchem-1706	133	81	291	291	NUM
eurjchem-1706	133	82	table	table	NOUN
eurjchem-1706	133	83	2	2	NUM
eurjchem-1706	133	84	.	.	PUNCT
eurjchem-1706	133	85	dihedral	dihedral	ADJ
eurjchem-1706	133	86	angles	angle	NOUN
eurjchem-1706	133	87	and	and	CCONJ
eurjchem-1706	133	88	natural	natural	ADJ
eurjchem-1706	133	89	charge	charge	NOUN
eurjchem-1706	133	90	for	for	ADP
eurjchem-1706	133	91	the	the	DET
eurjchem-1706	133	92	studied	study	VERB
eurjchem-1706	133	93	compounds	compound	NOUN
eurjchem-1706	133	94	1	1	NUM
eurjchem-1706	133	95	-	-	SYM
eurjchem-1706	133	96	5	5	NUM
eurjchem-1706	133	97	computed	compute	VERB
eurjchem-1706	133	98	at	at	ADP
eurjchem-1706	133	99	the	the	DET
eurjchem-1706	133	100	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	133	101	-	-	NOUN
eurjchem-1706	133	102	311g(d	311g(d	NUM
eurjchem-1706	133	103	,	,	PUNCT
eurjchem-1706	133	104	p	p	NOUN
eurjchem-1706	133	105	)	)	PUNCT
eurjchem-1706	133	106	level	level	NOUN
eurjchem-1706	133	107	of	of	ADP
eurjchem-1706	133	108	theory	theory	NOUN
eurjchem-1706	133	109	.	.	PUNCT
eurjchem-1706	134	1	parameters	parameter	NOUN
eurjchem-1706	134	2	compounds	compound	VERB
eurjchem-1706	134	3	1	1	NUM
eurjchem-1706	134	4	2	2	NUM
eurjchem-1706	134	5	3	3	NUM
eurjchem-1706	134	6	4	4	NUM
eurjchem-1706	134	7	5	5	NUM
eurjchem-1706	134	8	dihedral	dihedral	ADJ
eurjchem-1706	134	9	angles	angle	NOUN
eurjchem-1706	134	10	(	(	PUNCT
eurjchem-1706	134	11	°	°	NOUN
eurjchem-1706	134	12	)	)	PUNCT
eurjchem-1706	134	13	<	<	X
eurjchem-1706	134	14	c1n4c3c16	c1n4c3c16	ADP
eurjchem-1706	134	15	10.04	10.04	NUM
eurjchem-1706	134	16	9.697	9.697	NUM
eurjchem-1706	134	17	10.07	10.07	NUM
eurjchem-1706	134	18	6.335	6.335	NUM
eurjchem-1706	134	19	9.863	9.863	NUM
eurjchem-1706	134	20	<	<	NOUN
eurjchem-1706	134	21	n4c3c16c2	n4c3c16c2	NUM
eurjchem-1706	134	22	-33.20	-33.20	X
eurjchem-1706	134	23	-31.59	-31.59	PUNCT
eurjchem-1706	134	24	-34.13	-34.13	PUNCT
eurjchem-1706	135	1	-23.08	-23.08	PUNCT
eurjchem-1706	135	2	-32.61	-32.61	ADP
eurjchem-1706	135	3	<	<	X
eurjchem-1706	135	4	c3c16c2c58	c3c16c2c58	NOUN
eurjchem-1706	135	5	31.45	31.45	NUM
eurjchem-1706	135	6	29.72	29.72	NUM
eurjchem-1706	135	7	31.98	31.98	NUM
eurjchem-1706	135	8	26.33	26.33	NUM
eurjchem-1706	135	9	30.20	30.20	NUM
eurjchem-1706	135	10	<	<	X
eurjchem-1706	135	11	c16c2c58c1	c16c2c58c1	PROPN
eurjchem-1706	135	12	-8.17	-8.17	X
eurjchem-1706	135	13	-7.479	-7.479	X
eurjchem-1706	135	14	-7.552	-7.552	PUNCT
eurjchem-1706	135	15	-13.77	-13.77	ADP
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eurjchem-1706	135	17	<	<	X
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eurjchem-1706	135	24	<	<	X
eurjchem-1706	135	25	c1n4c8c9	c1n4c8c9	PROPN
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eurjchem-1706	136	9	<	<	X
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eurjchem-1706	136	30	<	<	NOUN
eurjchem-1706	136	31	n19n18c17c92	n19n18c17c92	ADP
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eurjchem-1706	136	44	<	<	X
eurjchem-1706	136	45	c17c92c16c2	c17c92c16c2	NOUN
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eurjchem-1706	136	51	<	<	X
eurjchem-1706	136	52	c17n18n19c20	c17n18n19c20	PROPN
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eurjchem-1706	138	2	<	<	X
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eurjchem-1706	138	9	<	<	AUX
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eurjchem-1706	138	16	<	<	X
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eurjchem-1706	138	18	<	<	X
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eurjchem-1706	139	11	<	<	X
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eurjchem-1706	139	25	<	<	X
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eurjchem-1706	141	3	<	<	X
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eurjchem-1706	141	10	<	<	X
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eurjchem-1706	152	8	-	-	PUNCT
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eurjchem-1706	152	24	have	have	AUX
eurjchem-1706	152	25	been	be	AUX
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eurjchem-1706	152	27	into	into	ADP
eurjchem-1706	152	28	electrostatic	electrostatic	ADJ
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eurjchem-1706	152	32	)	)	PUNCT
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eurjchem-1706	152	38	-	-	PUNCT
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eurjchem-1706	152	44	-	-	SYM
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eurjchem-1706	153	6	-	-	PUNCT
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eurjchem-1706	153	14	,	,	PUNCT
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eurjchem-1706	153	19	reference	reference	NOUN
eurjchem-1706	153	20	as	as	SCONJ
eurjchem-1706	153	21	there	there	PRON
eurjchem-1706	153	22	were	be	VERB
eurjchem-1706	153	23	no	no	DET
eurjchem-1706	153	24	experimental	experimental	ADJ
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eurjchem-1706	153	27	nlo	nlo	PROPN
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eurjchem-1706	153	30	the	the	DET
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eurjchem-1706	153	32	compounds	compound	NOUN
eurjchem-1706	153	33	.	.	PUNCT
eurjchem-1706	154	1	the	the	DET
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eurjchem-1706	154	4	α	α	PRON
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eurjchem-1706	154	16	α	α	NOUN
eurjchem-1706	154	17	with	with	ADP
eurjchem-1706	154	18	respect	respect	NOUN
eurjchem-1706	154	19	to	to	ADP
eurjchem-1706	154	20	pna	pna	NOUN
eurjchem-1706	154	21	is	be	AUX
eurjchem-1706	154	22	:	:	PUNCT
eurjchem-1706	154	23	compounds	compound	NOUN
eurjchem-1706	154	24	4	4	NUM
eurjchem-1706	154	25	and	and	CCONJ
eurjchem-1706	154	26	5	5	NUM
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eurjchem-1706	154	28	~3	~3	NOUN
eurjchem-1706	155	1	times	time	NOUN
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eurjchem-1706	155	3	than	than	ADP
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eurjchem-1706	155	5	,	,	PUNCT
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eurjchem-1706	155	9	3	3	NUM
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eurjchem-1706	155	11	~2.5	~2.5	NOUN
eurjchem-1706	155	12	times	time	NOUN
eurjchem-1706	155	13	higher	high	ADJ
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eurjchem-1706	155	20	1	1	NUM
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eurjchem-1706	155	22	~1.5	~1.5	X
eurjchem-1706	155	23	times	time	NOUN
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eurjchem-1706	155	25	than	than	ADP
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eurjchem-1706	155	31	calculated	calculated	ADJ
eurjchem-1706	155	32	first	first	ADJ
eurjchem-1706	155	33	order	order	NOUN
eurjchem-1706	155	34	hyperpolarizability	hyperpolarizability	NOUN
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eurjchem-1706	155	37	-	-	PUNCT
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eurjchem-1706	155	39	-	-	PUNCT
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eurjchem-1706	155	41	is	be	AUX
eurjchem-1706	155	42	15.482×10–30	15.482×10–30	NUM
eurjchem-1706	155	43	esu	esu	NOUN
eurjchem-1706	155	44	as	as	SCONJ
eurjchem-1706	155	45	reported	report	VERB
eurjchem-1706	155	46	by	by	ADP
eurjchem-1706	155	47	t.	t.	PROPN
eurjchem-1706	155	48	gnanasambandan	gnanasambandan	PROPN
eurjchem-1706	155	49	et	et	PROPN
eurjchem-1706	155	50	al	al	PROPN
eurjchem-1706	155	51	.	.	PUNCT
eurjchem-1706	156	1	[	[	X
eurjchem-1706	156	2	50	50	NUM
eurjchem-1706	156	3	-	-	SYM
eurjchem-1706	156	4	52	52	NUM
eurjchem-1706	156	5	]	]	PUNCT
eurjchem-1706	156	6	.	.	PUNCT
eurjchem-1706	157	1	the	the	DET
eurjchem-1706	157	2	analysis	analysis	NOUN
eurjchem-1706	157	3	of	of	ADP
eurjchem-1706	157	4	the	the	DET
eurjchem-1706	157	5	β	β	PROPN
eurjchem-1706	157	6	parameter	parameter	NOUN
eurjchem-1706	157	7	show	show	VERB
eurjchem-1706	157	8	that	that	SCONJ
eurjchem-1706	157	9	compounds	compound	VERB
eurjchem-1706	157	10	1	1	NUM
eurjchem-1706	157	11	and	and	CCONJ
eurjchem-1706	157	12	3	3	NUM
eurjchem-1706	157	13	are	be	AUX
eurjchem-1706	157	14	~2.0	~2.0	X
eurjchem-1706	157	15	and	and	CCONJ
eurjchem-1706	157	16	2.5	2.5	NUM
eurjchem-1706	157	17	times	time	NOUN
eurjchem-1706	157	18	higher	high	ADJ
eurjchem-1706	157	19	than	than	ADP
eurjchem-1706	157	20	p	p	NOUN
eurjchem-1706	157	21	-	-	PUNCT
eurjchem-1706	157	22	nitro	nitro	NOUN
eurjchem-1706	157	23	-	-	PUNCT
eurjchem-1706	157	24	acetanilide	acetanilide	NOUN
eurjchem-1706	157	25	,	,	PUNCT
eurjchem-1706	157	26	while	while	SCONJ
eurjchem-1706	157	27	compounds	compound	NOUN
eurjchem-1706	157	28	2	2	NUM
eurjchem-1706	157	29	,	,	PUNCT
eurjchem-1706	157	30	4	4	NUM
eurjchem-1706	157	31	and	and	CCONJ
eurjchem-1706	157	32	5	5	NUM
eurjchem-1706	157	33	are	be	AUX
eurjchem-1706	157	34	~1.8	~1.8	PUNCT
eurjchem-1706	157	35	,	,	PUNCT
eurjchem-1706	157	36	1.3	1.3	NUM
eurjchem-1706	157	37	and	and	CCONJ
eurjchem-1706	157	38	0.7	0.7	NUM
eurjchem-1706	157	39	times	time	NOUN
eurjchem-1706	157	40	higher	high	ADJ
eurjchem-1706	157	41	than	than	ADP
eurjchem-1706	157	42	the	the	DET
eurjchem-1706	157	43	reference	reference	NOUN
eurjchem-1706	157	44	,	,	PUNCT
eurjchem-1706	157	45	respectively	respectively	ADV
eurjchem-1706	157	46	.	.	PUNCT
eurjchem-1706	158	1	3.5	3.5	NUM
eurjchem-1706	158	2	.	.	PUNCT
eurjchem-1706	158	3	density	density	NOUN
eurjchem-1706	158	4	of	of	ADP
eurjchem-1706	158	5	states	state	NOUN
eurjchem-1706	158	6	the	the	DET
eurjchem-1706	158	7	density	density	NOUN
eurjchem-1706	158	8	of	of	ADP
eurjchem-1706	158	9	states	state	NOUN
eurjchem-1706	158	10	of	of	ADP
eurjchem-1706	158	11	a	a	DET
eurjchem-1706	158	12	system	system	NOUN
eurjchem-1706	158	13	describes	describe	VERB
eurjchem-1706	158	14	the	the	DET
eurjchem-1706	158	15	number	number	NOUN
eurjchem-1706	158	16	of	of	ADP
eurjchem-1706	158	17	states	state	NOUN
eurjchem-1706	158	18	per	per	ADP
eurjchem-1706	158	19	interval	interval	NOUN
eurjchem-1706	158	20	of	of	ADP
eurjchem-1706	158	21	energy	energy	NOUN
eurjchem-1706	158	22	at	at	ADP
eurjchem-1706	158	23	each	each	DET
eurjchem-1706	158	24	energy	energy	NOUN
eurjchem-1706	158	25	level	level	NOUN
eurjchem-1706	158	26	that	that	PRON
eurjchem-1706	158	27	are	be	AUX
eurjchem-1706	158	28	available	available	ADJ
eurjchem-1706	158	29	to	to	PART
eurjchem-1706	158	30	be	be	AUX
eurjchem-1706	158	31	occupied	occupy	VERB
eurjchem-1706	158	32	by	by	ADP
eurjchem-1706	158	33	electrons	electron	NOUN
eurjchem-1706	158	34	.	.	PUNCT
eurjchem-1706	159	1	a	a	DET
eurjchem-1706	159	2	high	high	ADJ
eurjchem-1706	159	3	dos	do	NOUN
eurjchem-1706	159	4	at	at	ADP
eurjchem-1706	159	5	a	a	DET
eurjchem-1706	159	6	specific	specific	ADJ
eurjchem-1706	159	7	energy	energy	NOUN
eurjchem-1706	159	8	level	level	NOUN
eurjchem-1706	159	9	means	mean	VERB
eurjchem-1706	159	10	that	that	SCONJ
eurjchem-1706	159	11	there	there	PRON
eurjchem-1706	159	12	are	be	VERB
eurjchem-1706	159	13	many	many	ADJ
eurjchem-1706	159	14	states	state	NOUN
eurjchem-1706	159	15	available	available	ADJ
eurjchem-1706	159	16	for	for	ADP
eurjchem-1706	159	17	occupation	occupation	NOUN
eurjchem-1706	159	18	.	.	PUNCT
eurjchem-1706	160	1	the	the	DET
eurjchem-1706	160	2	calculated	calculate	VERB
eurjchem-1706	160	3	dos	do	NOUN
eurjchem-1706	160	4	are	be	AUX
eurjchem-1706	160	5	presented	present	VERB
eurjchem-1706	160	6	in	in	ADP
eurjchem-1706	160	7	figure	figure	NOUN
eurjchem-1706	160	8	7	7	NUM
eurjchem-1706	160	9	to	to	PART
eurjchem-1706	160	10	clarify	clarify	VERB
eurjchem-1706	160	11	the	the	DET
eurjchem-1706	160	12	effects	effect	NOUN
eurjchem-1706	160	13	of	of	ADP
eurjchem-1706	160	14	the	the	DET
eurjchem-1706	160	15	studied	study	VERB
eurjchem-1706	160	16	compounds	compound	NOUN
eurjchem-1706	160	17	1	1	NUM
eurjchem-1706	160	18	-	-	SYM
eurjchem-1706	160	19	5	5	NUM
eurjchem-1706	160	20	.	.	PUNCT
eurjchem-1706	160	21	as	as	SCONJ
eurjchem-1706	160	22	shown	show	VERB
eurjchem-1706	160	23	,	,	PUNCT
eurjchem-1706	160	24	dos	do	NOUN
eurjchem-1706	160	25	becomes	become	VERB
eurjchem-1706	160	26	more	more	ADV
eurjchem-1706	160	27	abundant	abundant	ADJ
eurjchem-1706	160	28	near	near	ADP
eurjchem-1706	160	29	fermi	fermi	NOUN
eurjchem-1706	160	30	levels	level	NOUN
eurjchem-1706	160	31	in	in	ADP
eurjchem-1706	160	32	both	both	DET
eurjchem-1706	160	33	no2	no2	NOUN
eurjchem-1706	160	34	(	(	PUNCT
eurjchem-1706	160	35	4	4	NUM
eurjchem-1706	160	36	)	)	PUNCT
eurjchem-1706	160	37	and	and	CCONJ
eurjchem-1706	160	38	cl	cl	INTJ
eurjchem-1706	160	39	(	(	PUNCT
eurjchem-1706	160	40	5	5	NUM
eurjchem-1706	160	41	)	)	PUNCT
eurjchem-1706	160	42	,	,	PUNCT
eurjchem-1706	160	43	where	where	SCONJ
eurjchem-1706	160	44	the	the	DET
eurjchem-1706	160	45	overall	overall	ADJ
eurjchem-1706	160	46	features	feature	NOUN
eurjchem-1706	160	47	of	of	ADP
eurjchem-1706	160	48	dos	do	NOUN
eurjchem-1706	160	49	change	change	NOUN
eurjchem-1706	160	50	,	,	PUNCT
eurjchem-1706	160	51	and	and	CCONJ
eurjchem-1706	160	52	deep	deep	ADJ
eurjchem-1706	160	53	vales	vale	NOUN
eurjchem-1706	160	54	develop	develop	VERB
eurjchem-1706	160	55	on	on	ADP
eurjchem-1706	160	56	both	both	DET
eurjchem-1706	160	57	sides	side	NOUN
eurjchem-1706	160	58	nearby	nearby	ADJ
eurjchem-1706	160	59	fermi	fermi	NOUN
eurjchem-1706	160	60	levels	level	NOUN
eurjchem-1706	160	61	.	.	PUNCT
eurjchem-1706	161	1	3.6	3.6	NUM
eurjchem-1706	161	2	.	.	X
eurjchem-1706	162	1	molecular	molecular	ADJ
eurjchem-1706	162	2	electrostatic	electrostatic	ADJ
eurjchem-1706	162	3	potential	potential	NOUN
eurjchem-1706	162	4	the	the	DET
eurjchem-1706	162	5	electronic	electronic	ADJ
eurjchem-1706	162	6	density	density	NOUN
eurjchem-1706	162	7	is	be	AUX
eurjchem-1706	162	8	related	relate	VERB
eurjchem-1706	162	9	to	to	ADP
eurjchem-1706	162	10	the	the	DET
eurjchem-1706	162	11	molecular	molecular	ADJ
eurjchem-1706	162	12	electrostatic	electrostatic	ADJ
eurjchem-1706	162	13	potential	potential	NOUN
eurjchem-1706	162	14	and	and	CCONJ
eurjchem-1706	162	15	this	this	PRON
eurjchem-1706	162	16	is	be	AUX
eurjchem-1706	162	17	a	a	DET
eurjchem-1706	162	18	very	very	ADV
eurjchem-1706	162	19	useful	useful	ADJ
eurjchem-1706	162	20	descriptor	descriptor	NOUN
eurjchem-1706	162	21	in	in	ADP
eurjchem-1706	162	22	understanding	understand	VERB
eurjchem-1706	162	23	sites	site	NOUN
eurjchem-1706	162	24	for	for	ADP
eurjchem-1706	162	25	electrophilic	electrophilic	ADJ
eurjchem-1706	162	26	and	and	CCONJ
eurjchem-1706	162	27	nucleophilic	nucleophilic	ADJ
eurjchem-1706	162	28	attack	attack	NOUN
eurjchem-1706	162	29	as	as	ADV
eurjchem-1706	162	30	well	well	ADV
eurjchem-1706	162	31	as	as	ADP
eurjchem-1706	162	32	hydrogen	hydrogen	NOUN
eurjchem-1706	162	33	bonding	bonding	NOUN
eurjchem-1706	162	34	interactions	interaction	NOUN
eurjchem-1706	163	1	[	[	X
eurjchem-1706	163	2	53	53	NUM
eurjchem-1706	163	3	]	]	PUNCT
eurjchem-1706	163	4	.	.	PUNCT
eurjchem-1706	164	1	mep	mep	PROPN
eurjchem-1706	164	2	is	be	AUX
eurjchem-1706	164	3	correlated	correlate	VERB
eurjchem-1706	164	4	with	with	ADP
eurjchem-1706	164	5	dipole	dipole	NOUN
eurjchem-1706	164	6	moments	moment	NOUN
eurjchem-1706	164	7	,	,	PUNCT
eurjchem-1706	164	8	electro	electro	VERB
eurjchem-1706	164	9	negativity	negativity	NOUN
eurjchem-1706	164	10	,	,	PUNCT
eurjchem-1706	164	11	partial	partial	ADJ
eurjchem-1706	164	12	charges	charge	NOUN
eurjchem-1706	164	13	and	and	CCONJ
eurjchem-1706	164	14	chemical	chemical	NOUN
eurjchem-1706	164	15	reactivity	reactivity	NOUN
eurjchem-1706	164	16	of	of	ADP
eurjchem-1706	164	17	the	the	DET
eurjchem-1706	164	18	molecules	molecule	NOUN
eurjchem-1706	164	19	.	.	PUNCT
eurjchem-1706	165	1	these	these	DET
eurjchem-1706	165	2	maps	map	NOUN
eurjchem-1706	165	3	allow	allow	VERB
eurjchem-1706	165	4	us	we	PRON
eurjchem-1706	165	5	to	to	PART
eurjchem-1706	165	6	visualize	visualize	VERB
eurjchem-1706	165	7	variably	variably	ADV
eurjchem-1706	165	8	charged	charge	VERB
eurjchem-1706	165	9	regions	region	NOUN
eurjchem-1706	165	10	of	of	ADP
eurjchem-1706	165	11	a	a	DET
eurjchem-1706	165	12	molecule	molecule	NOUN
eurjchem-1706	165	13	.	.	PUNCT
eurjchem-1706	166	1	knowledge	knowledge	NOUN
eurjchem-1706	166	2	of	of	ADP
eurjchem-1706	166	3	the	the	DET
eurjchem-1706	166	4	charge	charge	NOUN
eurjchem-1706	166	5	distributions	distribution	NOUN
eurjchem-1706	166	6	can	can	AUX
eurjchem-1706	166	7	be	be	AUX
eurjchem-1706	166	8	used	use	VERB
eurjchem-1706	166	9	to	to	PART
eurjchem-1706	166	10	determine	determine	VERB
eurjchem-1706	166	11	how	how	SCONJ
eurjchem-1706	166	12	molecules	molecule	NOUN
eurjchem-1706	166	13	interact	interact	VERB
eurjchem-1706	166	14	with	with	ADP
eurjchem-1706	166	15	one	one	NUM
eurjchem-1706	166	16	another	another	DET
eurjchem-1706	166	17	.	.	PUNCT
eurjchem-1706	167	1	the	the	DET
eurjchem-1706	167	2	calculated	calculated	ADJ
eurjchem-1706	167	3	3d	3d	PROPN
eurjchem-1706	167	4	mep	mep	PROPN
eurjchem-1706	167	5	of	of	ADP
eurjchem-1706	167	6	the	the	DET
eurjchem-1706	167	7	studied	study	VERB
eurjchem-1706	167	8	compounds	compound	NOUN
eurjchem-1706	167	9	1	1	NUM
eurjchem-1706	167	10	-	-	SYM
eurjchem-1706	167	11	5	5	NUM
eurjchem-1706	167	12	are	be	AUX
eurjchem-1706	167	13	calculated	calculate	VERB
eurjchem-1706	167	14	from	from	ADP
eurjchem-1706	167	15	optimized	optimize	VERB
eurjchem-1706	167	16	molecular	molecular	ADJ
eurjchem-1706	167	17	structure	structure	NOUN
eurjchem-1706	167	18	using	use	VERB
eurjchem-1706	167	19	dft	dft	PROPN
eurjchem-1706	167	20	/	/	SYM
eurjchem-1706	167	21	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	167	22	-	-	NOUN
eurjchem-1706	167	23	311g(d	311g(d	NUM
eurjchem-1706	167	24	,	,	PUNCT
eurjchem-1706	167	25	p	p	NOUN
eurjchem-1706	167	26	)	)	PUNCT
eurjchem-1706	167	27	are	be	AUX
eurjchem-1706	167	28	shown	show	VERB
eurjchem-1706	167	29	in	in	ADP
eurjchem-1706	167	30	figure	figure	NOUN
eurjchem-1706	167	31	8	8	NUM
eurjchem-1706	167	32	.	.	PUNCT
eurjchem-1706	168	1	the	the	DET
eurjchem-1706	168	2	results	result	NOUN
eurjchem-1706	168	3	show	show	VERB
eurjchem-1706	168	4	that	that	SCONJ
eurjchem-1706	168	5	,	,	PUNCT
eurjchem-1706	168	6	in	in	ADP
eurjchem-1706	168	7	case	case	NOUN
eurjchem-1706	168	8	of	of	ADP
eurjchem-1706	168	9	compound	compound	NOUN
eurjchem-1706	168	10	1	1	NUM
eurjchem-1706	168	11	(	(	PUNCT
eurjchem-1706	168	12	x	x	SYM
eurjchem-1706	168	13	=	=	SYM
eurjchem-1706	168	14	h	h	NOUN
eurjchem-1706	168	15	)	)	PUNCT
eurjchem-1706	168	16	the	the	DET
eurjchem-1706	168	17	negative	negative	ADJ
eurjchem-1706	168	18	region	region	NOUN
eurjchem-1706	168	19	(	(	PUNCT
eurjchem-1706	168	20	red	red	PROPN
eurjchem-1706	168	21	)	)	PUNCT
eurjchem-1706	168	22	is	be	AUX
eurjchem-1706	168	23	mainly	mainly	ADV
eurjchem-1706	168	24	over	over	ADP
eurjchem-1706	168	25	the	the	DET
eurjchem-1706	168	26	n	n	NOUN
eurjchem-1706	168	27	and	and	CCONJ
eurjchem-1706	168	28	o	o	ADJ
eurjchem-1706	168	29	atomic	atomic	ADJ
eurjchem-1706	168	30	sites	site	NOUN
eurjchem-1706	168	31	,	,	PUNCT
eurjchem-1706	168	32	which	which	PRON
eurjchem-1706	168	33	is	be	AUX
eurjchem-1706	168	34	caused	cause	VERB
eurjchem-1706	168	35	by	by	ADP
eurjchem-1706	168	36	the	the	DET
eurjchem-1706	168	37	contribution	contribution	NOUN
eurjchem-1706	168	38	of	of	ADP
eurjchem-1706	168	39	lone	lone	ADJ
eurjchem-1706	168	40	-	-	PUNCT
eurjchem-1706	168	41	pair	pair	NOUN
eurjchem-1706	168	42	electrons	electron	NOUN
eurjchem-1706	168	43	of	of	ADP
eurjchem-1706	168	44	nitrogen	nitrogen	NOUN
eurjchem-1706	168	45	and	and	CCONJ
eurjchem-1706	168	46	oxygen	oxygen	NOUN
eurjchem-1706	168	47	atoms	atom	NOUN
eurjchem-1706	168	48	while	while	SCONJ
eurjchem-1706	168	49	the	the	DET
eurjchem-1706	168	50	positive	positive	ADJ
eurjchem-1706	168	51	(	(	PUNCT
eurjchem-1706	168	52	blue	blue	ADJ
eurjchem-1706	168	53	)	)	PUNCT
eurjchem-1706	168	54	potential	potential	ADJ
eurjchem-1706	168	55	sites	site	NOUN
eurjchem-1706	168	56	are	be	AUX
eurjchem-1706	168	57	around	around	ADP
eurjchem-1706	168	58	the	the	DET
eurjchem-1706	168	59	hydrogen	hydrogen	NOUN
eurjchem-1706	168	60	and	and	CCONJ
eurjchem-1706	168	61	carbon	carbon	NOUN
eurjchem-1706	168	62	atoms	atom	NOUN
eurjchem-1706	168	63	.	.	PUNCT
eurjchem-1706	169	1	a	a	DET
eurjchem-1706	169	2	portion	portion	NOUN
eurjchem-1706	169	3	of	of	ADP
eurjchem-1706	169	4	the	the	DET
eurjchem-1706	169	5	molecule	molecule	NOUN
eurjchem-1706	169	6	that	that	PRON
eurjchem-1706	169	7	has	have	VERB
eurjchem-1706	169	8	negative	negative	ADJ
eurjchem-1706	169	9	electrostatic	electrostatic	ADJ
eurjchem-1706	169	10	potential	potential	NOUN
eurjchem-1706	169	11	will	will	AUX
eurjchem-1706	169	12	be	be	AUX
eurjchem-1706	169	13	susceptible	susceptible	ADJ
eurjchem-1706	169	14	to	to	ADP
eurjchem-1706	169	15	electrophilic	electrophilic	ADJ
eurjchem-1706	169	16	attack	attack	NOUN
eurjchem-1706	169	17	-	-	PUNCT
eurjchem-1706	169	18	the	the	DET
eurjchem-1706	169	19	more	more	ADV
eurjchem-1706	169	20	negative	negative	ADJ
eurjchem-1706	169	21	the	the	PRON
eurjchem-1706	169	22	higher	high	ADJ
eurjchem-1706	169	23	the	the	DET
eurjchem-1706	169	24	tendency	tendency	NOUN
eurjchem-1706	169	25	for	for	ADP
eurjchem-1706	169	26	electrophilic	electrophilic	ADJ
eurjchem-1706	169	27	attack	attack	NOUN
eurjchem-1706	169	28	.	.	PUNCT
eurjchem-1706	170	1	the	the	DET
eurjchem-1706	170	2	color	color	NOUN
eurjchem-1706	170	3	scheme	scheme	NOUN
eurjchem-1706	170	4	for	for	ADP
eurjchem-1706	170	5	the	the	DET
eurjchem-1706	170	6	mep	mep	PROPN
eurjchem-1706	170	7	surface	surface	NOUN
eurjchem-1706	170	8	is	be	AUX
eurjchem-1706	170	9	as	as	SCONJ
eurjchem-1706	170	10	follows	follow	VERB
eurjchem-1706	170	11	:	:	PUNCT
eurjchem-1706	170	12	red	red	ADJ
eurjchem-1706	170	13	for	for	ADP
eurjchem-1706	170	14	electron	electron	NOUN
eurjchem-1706	170	15	rich	rich	ADJ
eurjchem-1706	170	16	,	,	PUNCT
eurjchem-1706	170	17	(	(	PUNCT
eurjchem-1706	170	18	partially	partially	ADV
eurjchem-1706	170	19	negative	negative	ADJ
eurjchem-1706	170	20	charge	charge	NOUN
eurjchem-1706	170	21	)	)	PUNCT
eurjchem-1706	170	22	;	;	PUNCT
eurjchem-1706	170	23	blue	blue	ADJ
eurjchem-1706	170	24	for	for	ADP
eurjchem-1706	170	25	electron	electron	NOUN
eurjchem-1706	170	26	deficient	deficient	ADJ
eurjchem-1706	170	27	,	,	PUNCT
eurjchem-1706	170	28	(	(	PUNCT
eurjchem-1706	170	29	partially	partially	ADV
eurjchem-1706	170	30	positive	positive	ADJ
eurjchem-1706	170	31	charge	charge	NOUN
eurjchem-1706	170	32	)	)	PUNCT
eurjchem-1706	170	33	;	;	PUNCT
eurjchem-1706	170	34	light	light	ADJ
eurjchem-1706	170	35	blue	blue	NOUN
eurjchem-1706	170	36	for	for	ADP
eurjchem-1706	170	37	(	(	PUNCT
eurjchem-1706	170	38	slightly	slightly	ADV
eurjchem-1706	170	39	electron	electron	NOUN
eurjchem-1706	170	40	deficient	deficient	ADJ
eurjchem-1706	170	41	region	region	NOUN
eurjchem-1706	170	42	)	)	PUNCT
eurjchem-1706	170	43	;	;	PUNCT
eurjchem-1706	170	44	yellow	yellow	VERB
eurjchem-1706	170	45	for	for	ADP
eurjchem-1706	170	46	(	(	PUNCT
eurjchem-1706	170	47	slightly	slightly	ADV
eurjchem-1706	170	48	electron	electron	VERB
eurjchem-1706	170	49	rich	rich	ADJ
eurjchem-1706	170	50	region	region	NOUN
eurjchem-1706	170	51	)	)	PUNCT
eurjchem-1706	170	52	;	;	PUNCT
eurjchem-1706	170	53	2018	2018	NUM
eurjchem-1706	170	54	–	–	PUNCT
eurjchem-1706	170	55	european	european	ADJ
eurjchem-1706	170	56	journal	journal	NOUN
eurjchem-1706	170	57	of	of	ADP
eurjchem-1706	170	58	chemistry	chemistry	NOUN
eurjchem-1706	170	59	–	–	PUNCT
eurjchem-1706	170	60	cc	cc	NOUN
eurjchem-1706	170	61	by	by	ADP
eurjchem-1706	170	62	nc	nc	PROPN
eurjchem-1706	170	63	–	–	PUNCT
eurjchem-1706	170	64	doi	doi	PROPN
eurjchem-1706	170	65	:	:	PUNCT
eurjchem-1706	170	66	10.5155	10.5155	NUM
eurjchem-1706	170	67	/	/	SYM
eurjchem-1706	170	68	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	170	69	-	-	PUNCT
eurjchem-1706	170	70	302.1706	302.1706	NUM
eurjchem-1706	170	71	292	292	NUM
eurjchem-1706	170	72	shimaa	shimaa	NOUN
eurjchem-1706	170	73	abdel	abdel	PROPN
eurjchem-1706	170	74	halim	halim	PROPN
eurjchem-1706	170	75	/	/	SYM
eurjchem-1706	170	76	european	european	PROPN
eurjchem-1706	170	77	journal	journal	PROPN
eurjchem-1706	170	78	of	of	ADP
eurjchem-1706	170	79	chemistry	chemistry	NOUN
eurjchem-1706	170	80	9	9	NUM
eurjchem-1706	170	81	(	(	PUNCT
eurjchem-1706	170	82	4	4	NUM
eurjchem-1706	170	83	)	)	PUNCT
eurjchem-1706	170	84	(	(	PUNCT
eurjchem-1706	170	85	2018	2018	NUM
eurjchem-1706	170	86	)	)	PUNCT
eurjchem-1706	170	87	287	287	NUM
eurjchem-1706	170	88	-	-	SYM
eurjchem-1706	170	89	302	302	NUM
eurjchem-1706	170	90	compound	compound	NOUN
eurjchem-1706	170	91	1	1	NUM
eurjchem-1706	170	92	compound	compound	NOUN
eurjchem-1706	170	93	2	2	NUM
eurjchem-1706	170	94	compound	compound	NOUN
eurjchem-1706	170	95	3	3	NUM
eurjchem-1706	170	96	compound	compound	NOUN
eurjchem-1706	170	97	4	4	NUM
eurjchem-1706	170	98	compound	compound	NOUN
eurjchem-1706	170	99	5	5	NUM
eurjchem-1706	170	100	figure	figure	NOUN
eurjchem-1706	170	101	3	3	NUM
eurjchem-1706	170	102	.	.	PUNCT
eurjchem-1706	170	103	optimized	optimize	VERB
eurjchem-1706	170	104	geometry	geometry	NOUN
eurjchem-1706	170	105	,	,	PUNCT
eurjchem-1706	170	106	vector	vector	NOUN
eurjchem-1706	170	107	of	of	ADP
eurjchem-1706	170	108	the	the	DET
eurjchem-1706	170	109	dipole	dipole	NOUN
eurjchem-1706	170	110	moment	moment	NOUN
eurjchem-1706	170	111	and	and	CCONJ
eurjchem-1706	170	112	numbering	numbering	NOUN
eurjchem-1706	170	113	system	system	NOUN
eurjchem-1706	170	114	,	,	PUNCT
eurjchem-1706	170	115	for	for	ADP
eurjchem-1706	170	116	the	the	DET
eurjchem-1706	170	117	studied	study	VERB
eurjchem-1706	170	118	compounds	compound	NOUN
eurjchem-1706	170	119	1	1	NUM
eurjchem-1706	170	120	-	-	SYM
eurjchem-1706	170	121	5	5	NUM
eurjchem-1706	170	122	at	at	ADP
eurjchem-1706	170	123	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	170	124	-	-	NOUN
eurjchem-1706	170	125	311g(d	311g(d	NUM
eurjchem-1706	170	126	,	,	PUNCT
eurjchem-1706	170	127	p	p	NOUN
eurjchem-1706	170	128	)	)	PUNCT
eurjchem-1706	170	129	.	.	PUNCT
eurjchem-1706	171	1	figure	figure	NOUN
eurjchem-1706	171	2	4	4	NUM
eurjchem-1706	171	3	.	.	PUNCT
eurjchem-1706	172	1	atomic	atomic	ADJ
eurjchem-1706	172	2	charge	charge	NOUN
eurjchem-1706	172	3	distribution	distribution	NOUN
eurjchem-1706	172	4	(	(	PUNCT
eurjchem-1706	172	5	au	au	ADP
eurjchem-1706	172	6	)	)	PUNCT
eurjchem-1706	172	7	for	for	ADP
eurjchem-1706	172	8	compound	compound	NOUN
eurjchem-1706	172	9	1	1	NUM
eurjchem-1706	172	10	at	at	ADP
eurjchem-1706	172	11	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-1706	172	12	,	,	PUNCT
eurjchem-1706	172	13	p	p	NOUN
eurjchem-1706	172	14	)	)	PUNCT
eurjchem-1706	172	15	basis	basis	NOUN
eurjchem-1706	172	16	set	set	NOUN
eurjchem-1706	172	17	.	.	PUNCT
eurjchem-1706	173	1	green	green	ADJ
eurjchem-1706	173	2	for	for	ADP
eurjchem-1706	173	3	neutral	neutral	ADJ
eurjchem-1706	173	4	(	(	PUNCT
eurjchem-1706	173	5	zero	zero	NUM
eurjchem-1706	173	6	potential	potential	NOUN
eurjchem-1706	173	7	)	)	PUNCT
eurjchem-1706	173	8	,	,	PUNCT
eurjchem-1706	173	9	respectively	respectively	ADV
eurjchem-1706	173	10	.	.	PUNCT
eurjchem-1706	174	1	potential	potential	ADJ
eurjchem-1706	174	2	increases	increase	NOUN
eurjchem-1706	174	3	in	in	ADP
eurjchem-1706	174	4	the	the	DET
eurjchem-1706	174	5	following	follow	VERB
eurjchem-1706	174	6	order	order	NOUN
eurjchem-1706	174	7	:	:	PUNCT
eurjchem-1706	174	8	red	red	ADJ
eurjchem-1706	174	9	<	<	X
eurjchem-1706	174	10	orange	orange	PROPN
eurjchem-1706	174	11	<	<	X
eurjchem-1706	174	12	yellow	yellow	ADJ
eurjchem-1706	174	13	<	<	X
eurjchem-1706	174	14	green	green	ADJ
eurjchem-1706	174	15	<	<	X
eurjchem-1706	174	16	blue	blue	ADJ
eurjchem-1706	174	17	[	[	X
eurjchem-1706	174	18	54,55	54,55	X
eurjchem-1706	174	19	]	]	PUNCT
eurjchem-1706	174	20	.	.	PUNCT
eurjchem-1706	175	1	3.7	3.7	NUM
eurjchem-1706	175	2	.	.	PUNCT
eurjchem-1706	175	3	electronic	electronic	ADJ
eurjchem-1706	175	4	absorption	absorption	NOUN
eurjchem-1706	175	5	spectra	spectra	NOUN
eurjchem-1706	175	6	of	of	ADP
eurjchem-1706	175	7	compound	compound	NOUN
eurjchem-1706	175	8	1	1	NUM
eurjchem-1706	175	9	the	the	DET
eurjchem-1706	175	10	theoretical	theoretical	ADJ
eurjchem-1706	175	11	electronic	electronic	ADJ
eurjchem-1706	175	12	absorption	absorption	NOUN
eurjchem-1706	175	13	spectra	spectra	NOUN
eurjchem-1706	175	14	of	of	ADP
eurjchem-1706	175	15	compound	compound	NOUN
eurjchem-1706	175	16	1	1	NUM
eurjchem-1706	175	17	in	in	ADP
eurjchem-1706	175	18	dioxane	dioxane	NOUN
eurjchem-1706	175	19	and	and	CCONJ
eurjchem-1706	175	20	ethanol	ethanol	NOUN
eurjchem-1706	175	21	are	be	AUX
eurjchem-1706	175	22	presented	present	VERB
eurjchem-1706	175	23	in	in	ADP
eurjchem-1706	175	24	figure	figure	NOUN
eurjchem-1706	175	25	9	9	NUM
eurjchem-1706	175	26	and	and	CCONJ
eurjchem-1706	175	27	table	table	NOUN
eurjchem-1706	175	28	s1	s1	NOUN
eurjchem-1706	175	29	.	.	PUNCT
eurjchem-1706	176	1	the	the	DET
eurjchem-1706	176	2	spectrum	spectrum	NOUN
eurjchem-1706	176	3	of	of	ADP
eurjchem-1706	176	4	compound	compound	NOUN
eurjchem-1706	176	5	1	1	NUM
eurjchem-1706	176	6	is	be	AUX
eurjchem-1706	176	7	composed	compose	VERB
eurjchem-1706	176	8	of	of	ADP
eurjchem-1706	176	9	six	six	NUM
eurjchem-1706	176	10	bands	band	NOUN
eurjchem-1706	176	11	in	in	ADP
eurjchem-1706	176	12	the	the	DET
eurjchem-1706	176	13	range	range	NOUN
eurjchem-1706	176	14	200	200	NUM
eurjchem-1706	176	15	-	-	SYM
eurjchem-1706	176	16	500	500	NUM
eurjchem-1706	176	17	nm	nm	NOUN
eurjchem-1706	176	18	.	.	PUNCT
eurjchem-1706	177	1	the	the	DET
eurjchem-1706	177	2	bands	band	NOUN
eurjchem-1706	177	3	are	be	AUX
eurjchem-1706	177	4	assigned	assign	VERB
eurjchem-1706	177	5	as	as	ADP
eurjchem-1706	177	6	π	π	PROPN
eurjchem-1706	177	7	-	-	PUNCT
eurjchem-1706	177	8	π	π	NOUN
eurjchem-1706	177	9	*	*	NOUN
eurjchem-1706	177	10	transitions	transition	NOUN
eurjchem-1706	177	11	,	,	PUNCT
eurjchem-1706	177	12	as	as	SCONJ
eurjchem-1706	177	13	indicated	indicate	VERB
eurjchem-1706	177	14	by	by	ADP
eurjchem-1706	177	15	the	the	DET
eurjchem-1706	177	16	values	value	NOUN
eurjchem-1706	177	17	of	of	ADP
eurjchem-1706	177	18	molar	molar	ADJ
eurjchem-1706	177	19	absorptive	absorptive	ADJ
eurjchem-1706	177	20	(	(	PUNCT
eurjchem-1706	177	21	ε	ε	PROPN
eurjchem-1706	177	22	=	=	SYM
eurjchem-1706	177	23	0.000	0.000	NUM
eurjchem-1706	177	24	-	-	SYM
eurjchem-1706	177	25	70.000	70.000	NUM
eurjchem-1706	177	26	)	)	PUNCT
eurjchem-1706	177	27	.	.	PUNCT
eurjchem-1706	178	1	in	in	ADP
eurjchem-1706	178	2	order	order	NOUN
eurjchem-1706	178	3	to	to	PART
eurjchem-1706	178	4	account	account	VERB
eurjchem-1706	178	5	for	for	ADP
eurjchem-1706	178	6	the	the	DET
eurjchem-1706	178	7	theoretically	theoretically	ADV
eurjchem-1706	178	8	uv	uv	NOUN
eurjchem-1706	178	9	spectra	spectra	NOUN
eurjchem-1706	178	10	of	of	ADP
eurjchem-1706	178	11	compound	compound	NOUN
eurjchem-1706	178	12	1	1	NUM
eurjchem-1706	178	13	in	in	ADP
eurjchem-1706	178	14	dioxane	dioxane	NOUN
eurjchem-1706	178	15	and	and	CCONJ
eurjchem-1706	178	16	ethanol	ethanol	NOUN
eurjchem-1706	178	17	,	,	PUNCT
eurjchem-1706	178	18	using	use	VERB
eurjchem-1706	178	19	td	td	NOUN
eurjchem-1706	178	20	-	-	PUNCT
eurjchem-1706	178	21	dftcam	dftcam	NOUN
eurjchem-1706	178	22	-	-	PUNCT
eurjchem-1706	178	23	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	178	24	-	-	NOUN
eurjchem-1706	178	25	311g(d	311g(d	NUM
eurjchem-1706	178	26	,	,	PUNCT
eurjchem-1706	178	27	p	p	NOUN
eurjchem-1706	178	28	)	)	PUNCT
eurjchem-1706	178	29	level	level	NOUN
eurjchem-1706	178	30	.	.	PUNCT
eurjchem-1706	179	1	the	the	DET
eurjchem-1706	179	2	theoretical	theoretical	ADJ
eurjchem-1706	179	3	band	band	NOUN
eurjchem-1706	179	4	by	by	ADP
eurjchem-1706	179	5	using	use	VERB
eurjchem-1706	179	6	pcm	pcm	NOUN
eurjchem-1706	179	7	(	(	PUNCT
eurjchem-1706	179	8	dioxane	dioxane	NOUN
eurjchem-1706	179	9	)	)	PUNCT
eurjchem-1706	179	10	,	,	PUNCT
eurjchem-1706	179	11	at	at	ADP
eurjchem-1706	179	12	337.7	337.7	NUM
eurjchem-1706	179	13	nm	nm	NOUN
eurjchem-1706	179	14	(	(	PUNCT
eurjchem-1706	179	15	state	state	NOUN
eurjchem-1706	179	16	i	i	PROPN
eurjchem-1706	179	17	)	)	PUNCT
eurjchem-1706	179	18	,	,	PUNCT
eurjchem-1706	179	19	and	and	CCONJ
eurjchem-1706	179	20	in	in	ADP
eurjchem-1706	179	21	gas	gas	NOUN
eurjchem-1706	179	22	phase	phase	NOUN
eurjchem-1706	179	23	at	at	ADP
eurjchem-1706	179	24	336.2	336.2	NUM
eurjchem-1706	179	25	nm	nm	NOUN
eurjchem-1706	179	26	as	as	SCONJ
eurjchem-1706	179	27	shown	show	VERB
eurjchem-1706	179	28	in	in	ADP
eurjchem-1706	179	29	table	table	NOUN
eurjchem-1706	179	30	s1	s1	NOUN
eurjchem-1706	179	31	.	.	PUNCT
eurjchem-1706	180	1	the	the	DET
eurjchem-1706	180	2	theoretical	theoretical	ADJ
eurjchem-1706	180	3	calculations	calculation	NOUN
eurjchem-1706	180	4	of	of	ADP
eurjchem-1706	180	5	single	single	ADJ
eurjchem-1706	180	6	point	point	NOUN
eurjchem-1706	180	7	energy	energy	NOUN
eurjchem-1706	180	8	vertical	vertical	ADJ
eurjchem-1706	180	9	excitations	excitation	NOUN
eurjchem-1706	180	10	in	in	ADP
eurjchem-1706	180	11	ethanol	ethanol	NOUN
eurjchem-1706	180	12	reproduce	reproduce	NOUN
eurjchem-1706	180	13	the	the	DET
eurjchem-1706	180	14	wavelength	wavelength	NOUN
eurjchem-1706	180	15	of	of	ADP
eurjchem-1706	180	16	this	this	DET
eurjchem-1706	180	17	band	band	NOUN
eurjchem-1706	180	18	at	at	ADP
eurjchem-1706	180	19	336.2	336.2	NUM
eurjchem-1706	180	20	nm	nm	NOUN
eurjchem-1706	180	21	(	(	PUNCT
eurjchem-1706	180	22	state	state	NOUN
eurjchem-1706	180	23	i	i	PROPN
eurjchem-1706	180	24	)	)	PUNCT
eurjchem-1706	180	25	.	.	PUNCT
eurjchem-1706	181	1	the	the	DET
eurjchem-1706	181	2	second	second	ADJ
eurjchem-1706	181	3	band	band	NOUN
eurjchem-1706	181	4	is	be	AUX
eurjchem-1706	181	5	reproduced	reproduce	VERB
eurjchem-1706	181	6	theoretically	theoretically	ADV
eurjchem-1706	181	7	at	at	ADP
eurjchem-1706	181	8	320.4	320.4	NUM
eurjchem-1706	181	9	nm	nm	NOUN
eurjchem-1706	181	10	in	in	ADP
eurjchem-1706	181	11	dioxane	dioxane	NOUN
eurjchem-1706	181	12	(	(	PUNCT
eurjchem-1706	181	13	state	state	NOUN
eurjchem-1706	181	14	ii	ii	PROPN
eurjchem-1706	181	15	)	)	PUNCT
eurjchem-1706	181	16	.	.	PUNCT
eurjchem-1706	182	1	the	the	DET
eurjchem-1706	182	2	gas	gas	NOUN
eurjchem-1706	182	3	phase	phase	NOUN
eurjchem-1706	182	4	calculation	calculation	NOUN
eurjchem-1706	182	5	gives	give	VERB
eurjchem-1706	182	6	a	a	DET
eurjchem-1706	182	7	wavelength	wavelength	NOUN
eurjchem-1706	182	8	at	at	ADP
eurjchem-1706	182	9	323.6	323.6	NUM
eurjchem-1706	182	10	nm	nm	NOUN
eurjchem-1706	182	11	.	.	PUNCT
eurjchem-1706	183	1	moreover	moreover	ADV
eurjchem-1706	183	2	,	,	PUNCT
eurjchem-1706	183	3	theoretical	theoretical	ADJ
eurjchem-1706	183	4	gas	gas	NOUN
eurjchem-1706	183	5	phase	phase	NOUN
eurjchem-1706	183	6	wavelength	wavelength	NOUN
eurjchem-1706	183	7	is	be	AUX
eurjchem-1706	183	8	even	even	ADV
eurjchem-1706	183	9	higher	high	ADJ
eurjchem-1706	183	10	than	than	ADP
eurjchem-1706	183	11	the	the	DET
eurjchem-1706	183	12	theoretical	theoretical	ADJ
eurjchem-1706	183	13	wavelength	wavelength	NOUN
eurjchem-1706	183	14	in	in	ADP
eurjchem-1706	183	15	dioxane	dioxane	NOUN
eurjchem-1706	183	16	.	.	PUNCT
eurjchem-1706	184	1	2018	2018	NUM
eurjchem-1706	184	2	–	–	PUNCT
eurjchem-1706	184	3	european	european	ADJ
eurjchem-1706	184	4	journal	journal	NOUN
eurjchem-1706	184	5	of	of	ADP
eurjchem-1706	184	6	chemistry	chemistry	NOUN
eurjchem-1706	184	7	–	–	PUNCT
eurjchem-1706	184	8	cc	cc	NOUN
eurjchem-1706	184	9	by	by	ADP
eurjchem-1706	184	10	nc	nc	PROPN
eurjchem-1706	184	11	–	–	PUNCT
eurjchem-1706	184	12	doi	doi	PROPN
eurjchem-1706	184	13	:	:	PUNCT
eurjchem-1706	184	14	10.5155	10.5155	NUM
eurjchem-1706	184	15	/	/	SYM
eurjchem-1706	184	16	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	184	17	-	-	PUNCT
eurjchem-1706	184	18	302.1706	302.1706	NUM
eurjchem-1706	184	19	shimaa	shimaa	NOUN
eurjchem-1706	184	20	abdel	abdel	PROPN
eurjchem-1706	184	21	halim	halim	PROPN
eurjchem-1706	184	22	/	/	SYM
eurjchem-1706	184	23	european	european	PROPN
eurjchem-1706	184	24	journal	journal	PROPN
eurjchem-1706	184	25	of	of	ADP
eurjchem-1706	184	26	chemistry	chemistry	NOUN
eurjchem-1706	184	27	9	9	NUM
eurjchem-1706	184	28	(	(	PUNCT
eurjchem-1706	184	29	4	4	NUM
eurjchem-1706	184	30	)	)	PUNCT
eurjchem-1706	184	31	(	(	PUNCT
eurjchem-1706	184	32	2018	2018	NUM
eurjchem-1706	184	33	)	)	PUNCT
eurjchem-1706	184	34	287	287	NUM
eurjchem-1706	184	35	-	-	SYM
eurjchem-1706	184	36	302	302	NUM
eurjchem-1706	184	37	293	293	NUM
eurjchem-1706	184	38	table	table	NOUN
eurjchem-1706	184	39	3	3	NUM
eurjchem-1706	184	40	.	.	PUNCT
eurjchem-1706	184	41	total	total	ADJ
eurjchem-1706	184	42	energy	energy	NOUN
eurjchem-1706	184	43	,	,	PUNCT
eurjchem-1706	184	44	energy	energy	NOUN
eurjchem-1706	184	45	of	of	ADP
eurjchem-1706	184	46	homo	homo	NOUN
eurjchem-1706	184	47	and	and	CCONJ
eurjchem-1706	184	48	lumo	lumo	NOUN
eurjchem-1706	184	49	,	,	PUNCT
eurjchem-1706	184	50	energy	energy	NOUN
eurjchem-1706	184	51	gap	gap	NOUN
eurjchem-1706	184	52	,	,	PUNCT
eurjchem-1706	184	53	dipole	dipole	NOUN
eurjchem-1706	184	54	moment	moment	NOUN
eurjchem-1706	184	55	,	,	PUNCT
eurjchem-1706	184	56	the	the	DET
eurjchem-1706	184	57	ionization	ionization	NOUN
eurjchem-1706	184	58	potential	potential	NOUN
eurjchem-1706	184	59	(	(	PUNCT
eurjchem-1706	184	60	i	i	NOUN
eurjchem-1706	184	61	)	)	PUNCT
eurjchem-1706	184	62	,	,	PUNCT
eurjchem-1706	184	63	electron	electron	NOUN
eurjchem-1706	184	64	affinity	affinity	NOUN
eurjchem-1706	184	65	(	(	PUNCT
eurjchem-1706	184	66	a	a	X
eurjchem-1706	184	67	)	)	PUNCT
eurjchem-1706	184	68	,	,	PUNCT
eurjchem-1706	184	69	chemical	chemical	NOUN
eurjchem-1706	184	70	hardness	hardness	NOUN
eurjchem-1706	184	71	(	(	PUNCT
eurjchem-1706	184	72	η	η	NOUN
eurjchem-1706	184	73	)	)	PUNCT
eurjchem-1706	184	74	,	,	PUNCT
eurjchem-1706	184	75	global	global	ADJ
eurjchem-1706	184	76	softness	softness	NOUN
eurjchem-1706	184	77	(	(	PUNCT
eurjchem-1706	184	78	s	s	NOUN
eurjchem-1706	184	79	)	)	PUNCT
eurjchem-1706	184	80	,	,	PUNCT
eurjchem-1706	184	81	chemical	chemical	NOUN
eurjchem-1706	184	82	potential	potential	NOUN
eurjchem-1706	184	83	(	(	PUNCT
eurjchem-1706	184	84	v	v	NOUN
eurjchem-1706	184	85	)	)	PUNCT
eurjchem-1706	184	86	,	,	PUNCT
eurjchem-1706	184	87	electronegativity	electronegativity	NOUN
eurjchem-1706	184	88	(	(	PUNCT
eurjchem-1706	184	89	χ	χ	NOUN
eurjchem-1706	184	90	)	)	PUNCT
eurjchem-1706	184	91	,	,	PUNCT
eurjchem-1706	184	92	and	and	CCONJ
eurjchem-1706	184	93	global	global	ADJ
eurjchem-1706	184	94	electrophilicity	electrophilicity	NOUN
eurjchem-1706	184	95	index	index	NOUN
eurjchem-1706	184	96	,	,	PUNCT
eurjchem-1706	184	97	(	(	PUNCT
eurjchem-1706	184	98	ω	ω	NOUN
eurjchem-1706	184	99	)	)	PUNCT
eurjchem-1706	184	100	of	of	ADP
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eurjchem-1706	184	102	studied	study	VERB
eurjchem-1706	184	103	compounds	compound	NOUN
eurjchem-1706	184	104	1	1	NUM
eurjchem-1706	184	105	-	-	SYM
eurjchem-1706	184	106	5	5	NUM
eurjchem-1706	184	107	computed	compute	VERB
eurjchem-1706	184	108	at	at	ADP
eurjchem-1706	184	109	the	the	DET
eurjchem-1706	184	110	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-1706	184	111	,	,	PUNCT
eurjchem-1706	184	112	p	p	NOUN
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eurjchem-1706	184	114	.	.	PUNCT
eurjchem-1706	185	1	compounds	compound	VERB
eurjchem-1706	185	2	1	1	NUM
eurjchem-1706	185	3	2	2	NUM
eurjchem-1706	185	4	3	3	NUM
eurjchem-1706	185	5	4	4	NUM
eurjchem-1706	185	6	5	5	NUM
eurjchem-1706	185	7	et	et	NOUN
eurjchem-1706	185	8	(	(	PUNCT
eurjchem-1706	185	9	au	au	PROPN
eurjchem-1706	185	10	)	)	PUNCT
eurjchem-1706	185	11	-2163.8473	-2163.8473	NOUN
eurjchem-1706	185	12	-2392.9516	-2392.9516	PUNCT
eurjchem-1706	185	13	-2362.3761	-2362.3761	PUNCT
eurjchem-1706	185	14	-2572.6944	-2572.6944	INTJ
eurjchem-1706	185	15	-3083.0904	-3083.0904	SYM
eurjchem-1706	185	16	ehomo	ehomo	ADJ
eurjchem-1706	185	17	(	(	PUNCT
eurjchem-1706	185	18	ev	ev	INTJ
eurjchem-1706	185	19	)	)	PUNCT
eurjchem-1706	185	20	-4.77278	-4.77278	PROPN
eurjchem-1706	185	21	-4.67487	-4.67487	PROPN
eurjchem-1706	185	22	-4.90742	-4.90742	PROPN
eurjchem-1706	185	23	-4.83834	-4.83834	X
eurjchem-1706	186	1	-4.95448	-4.95448	VERB
eurjchem-1706	187	1	elumo	elumo	ADJ
eurjchem-1706	187	2	(	(	PUNCT
eurjchem-1706	187	3	ev	ev	INTJ
eurjchem-1706	187	4	)	)	PUNCT
eurjchem-1706	187	5	-1.69211	-1.69211	NOUN
eurjchem-1706	187	6	-1.57189	-1.57189	PROPN
eurjchem-1706	187	7	-1.81070	-1.81070	X
eurjchem-1706	187	8	-2.08842	-2.08842	PUNCT
eurjchem-1706	188	1	-1.89693	-1.89693	PROPN
eurjchem-1706	188	2	egap	egap	PROPN
eurjchem-1706	188	3	(	(	PUNCT
eurjchem-1706	188	4	ev	ev	PART
eurjchem-1706	188	5	)	)	PUNCT
eurjchem-1706	188	6	3.08067	3.08067	NUM
eurjchem-1706	188	7	3.10298	3.10298	NUM
eurjchem-1706	188	8	3.09672	3.09672	NUM
eurjchem-1706	188	9	2.74992	2.74992	NUM
eurjchem-1706	188	10	3.05755	3.05755	NUM
eurjchem-1706	188	11	µ	µ	X
eurjchem-1706	188	12	(	(	PUNCT
eurjchem-1706	188	13	debye	debye	PROPN
eurjchem-1706	188	14	)	)	PUNCT
eurjchem-1706	188	15	6.2817	6.2817	NUM
eurjchem-1706	188	16	8.1570	8.1570	NUM
eurjchem-1706	188	17	4.8285	4.8285	NUM
eurjchem-1706	189	1	4.6366	4.6366	NUM
eurjchem-1706	189	2	4.5527	4.5527	NUM
eurjchem-1706	189	3	i	i	PRON
eurjchem-1706	189	4	(	(	PUNCT
eurjchem-1706	189	5	ev	ev	ADJ
eurjchem-1706	189	6	)	)	PUNCT
eurjchem-1706	189	7	4.77278	4.77278	NUM
eurjchem-1706	189	8	4.67487	4.67487	NUM
eurjchem-1706	189	9	4.90742	4.90742	NUM
eurjchem-1706	189	10	4.83834	4.83834	NUM
eurjchem-1706	189	11	4.95448	4.95448	NUM
eurjchem-1706	189	12	a	a	DET
eurjchem-1706	189	13	(	(	PUNCT
eurjchem-1706	189	14	ev	ev	INTJ
eurjchem-1706	189	15	)	)	PUNCT
eurjchem-1706	189	16	1.69211	1.69211	NUM
eurjchem-1706	189	17	1.57189	1.57189	NUM
eurjchem-1706	189	18	1.81070	1.81070	NUM
eurjchem-1706	189	19	2.08842	2.08842	NUM
eurjchem-1706	189	20	1.89693	1.89693	NUM
eurjchem-1706	189	21	x	x	SYM
eurjchem-1706	189	22	(	(	PUNCT
eurjchem-1706	189	23	ev	ev	INTJ
eurjchem-1706	189	24	)	)	PUNCT
eurjchem-1706	189	25	3.23244	3.23244	NUM
eurjchem-1706	189	26	3.12338	3.12338	NUM
eurjchem-1706	189	27	3.35906	3.35906	NUM
eurjchem-1706	189	28	3.46338	3.46338	NUM
eurjchem-1706	189	29	3.42571	3.42571	NUM
eurjchem-1706	189	30	v	v	NOUN
eurjchem-1706	189	31	(	(	PUNCT
eurjchem-1706	189	32	e	e	NOUN
eurjchem-1706	189	33	/	/	SYM
eurjchem-1706	189	34	v	v	NOUN
eurjchem-1706	189	35	)	)	PUNCT
eurjchem-1706	189	36	-3.23244	-3.23244	PROPN
eurjchem-1706	189	37	-3.12338	-3.12338	PROPN
eurjchem-1706	189	38	-3.35906	-3.35906	PROPN
eurjchem-1706	189	39	-3.46338	-3.46338	PROPN
eurjchem-1706	190	1	-3.42571	-3.42571	PROPN
eurjchem-1706	191	1	η	η	PROPN
eurjchem-1706	191	2	(	(	PUNCT
eurjchem-1706	191	3	ev	ev	PROPN
eurjchem-1706	191	4	)	)	PUNCT
eurjchem-1706	191	5	1.54033	1.54033	NUM
eurjchem-1706	191	6	1.55149	1.55149	NUM
eurjchem-1706	191	7	1.54836	1.54836	NUM
eurjchem-1706	191	8	1.37496	1.37496	NUM
eurjchem-1706	191	9	1.52878	1.52878	NUM
eurjchem-1706	191	10	s	s	NOUN
eurjchem-1706	191	11	(	(	PUNCT
eurjchem-1706	191	12	e	e	NOUN
eurjchem-1706	191	13	/	/	SYM
eurjchem-1706	191	14	v	v	NOUN
eurjchem-1706	191	15	)	)	PUNCT
eurjchem-1706	192	1	0.32461	0.32461	NUM
eurjchem-1706	192	2	0.32227	0.32227	NUM
eurjchem-1706	192	3	0.32292	0.32292	NUM
eurjchem-1706	192	4	0.36365	0.36365	NUM
eurjchem-1706	192	5	0.32706	0.32706	NUM
eurjchem-1706	192	6	ω	ω	NUM
eurjchem-1706	192	7	(	(	PUNCT
eurjchem-1706	192	8	ev	ev	PROPN
eurjchem-1706	192	9	)	)	PUNCT
eurjchem-1706	192	10	3.39170	3.39170	NUM
eurjchem-1706	192	11	3.14391	3.14391	NUM
eurjchem-1706	192	12	3.64362	3.64362	NUM
eurjchem-1706	192	13	4.36194	4.36194	NUM
eurjchem-1706	192	14	3.83819	3.83819	NUM
eurjchem-1706	192	15	compound	compound	NOUN
eurjchem-1706	192	16	eg	eg	NOUN
eurjchem-1706	192	17	homo	homo	NOUN
eurjchem-1706	192	18	lumo	lumo	PROPN
eurjchem-1706	192	19	1	1	NUM
eurjchem-1706	192	20	3.081	3.081	NUM
eurjchem-1706	192	21	ev	ev	ADP
eurjchem-1706	192	22	2	2	NUM
eurjchem-1706	192	23	3.103	3.103	NUM
eurjchem-1706	192	24	ev	ev	ADP
eurjchem-1706	192	25	3	3	NUM
eurjchem-1706	192	26	3.097	3.097	NUM
eurjchem-1706	192	27	ev	ev	ADP
eurjchem-1706	192	28	4	4	NUM
eurjchem-1706	192	29	2.750	2.750	NUM
eurjchem-1706	192	30	ev	ev	PART
eurjchem-1706	192	31	5	5	NUM
eurjchem-1706	192	32	3.057	3.057	NUM
eurjchem-1706	192	33	ev	ev	PRON
eurjchem-1706	192	34	figure	figure	NOUN
eurjchem-1706	192	35	5	5	NUM
eurjchem-1706	192	36	.	.	PUNCT
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eurjchem-1706	192	38	,	,	PUNCT
eurjchem-1706	192	39	lumo	lumo	NOUN
eurjchem-1706	192	40	and	and	CCONJ
eurjchem-1706	192	41	energy	energy	NOUN
eurjchem-1706	192	42	gap	gap	NOUN
eurjchem-1706	192	43	of	of	ADP
eurjchem-1706	192	44	the	the	DET
eurjchem-1706	192	45	studied	study	VERB
eurjchem-1706	192	46	compounds	compound	NOUN
eurjchem-1706	192	47	1	1	NUM
eurjchem-1706	192	48	-	-	SYM
eurjchem-1706	192	49	5	5	NUM
eurjchem-1706	192	50	at	at	ADP
eurjchem-1706	192	51	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	192	52	-	-	NOUN
eurjchem-1706	192	53	311g(d	311g(d	NUM
eurjchem-1706	192	54	,	,	PUNCT
eurjchem-1706	192	55	p	p	NOUN
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eurjchem-1706	192	57	.	.	PUNCT
eurjchem-1706	193	1	2018	2018	NUM
eurjchem-1706	193	2	–	–	PUNCT
eurjchem-1706	193	3	european	european	ADJ
eurjchem-1706	193	4	journal	journal	NOUN
eurjchem-1706	193	5	of	of	ADP
eurjchem-1706	193	6	chemistry	chemistry	NOUN
eurjchem-1706	193	7	–	–	PUNCT
eurjchem-1706	193	8	cc	cc	NOUN
eurjchem-1706	193	9	by	by	ADP
eurjchem-1706	193	10	nc	nc	PROPN
eurjchem-1706	193	11	–	–	PUNCT
eurjchem-1706	193	12	doi	doi	PROPN
eurjchem-1706	193	13	:	:	PUNCT
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eurjchem-1706	193	15	/	/	SYM
eurjchem-1706	193	16	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	193	17	-	-	PUNCT
eurjchem-1706	193	18	302.1706	302.1706	NUM
eurjchem-1706	193	19	294	294	NUM
eurjchem-1706	193	20	shimaa	shimaa	NOUN
eurjchem-1706	193	21	abdel	abdel	PROPN
eurjchem-1706	193	22	halim	halim	PROPN
eurjchem-1706	193	23	/	/	SYM
eurjchem-1706	193	24	european	european	PROPN
eurjchem-1706	193	25	journal	journal	PROPN
eurjchem-1706	193	26	of	of	ADP
eurjchem-1706	193	27	chemistry	chemistry	NOUN
eurjchem-1706	193	28	9	9	NUM
eurjchem-1706	193	29	(	(	PUNCT
eurjchem-1706	193	30	4	4	NUM
eurjchem-1706	193	31	)	)	PUNCT
eurjchem-1706	193	32	(	(	PUNCT
eurjchem-1706	193	33	2018	2018	NUM
eurjchem-1706	193	34	)	)	PUNCT
eurjchem-1706	193	35	287	287	NUM
eurjchem-1706	193	36	-	-	SYM
eurjchem-1706	193	37	302	302	NUM
eurjchem-1706	193	38	table	table	NOUN
eurjchem-1706	193	39	4	4	NUM
eurjchem-1706	193	40	.	.	PUNCT
eurjchem-1706	193	41	total	total	ADJ
eurjchem-1706	193	42	static	static	ADJ
eurjchem-1706	193	43	dipol	dipol	NOUN
eurjchem-1706	193	44	moment	moment	NOUN
eurjchem-1706	193	45	(	(	PUNCT
eurjchem-1706	193	46	μ	μ	NOUN
eurjchem-1706	193	47	)	)	PUNCT
eurjchem-1706	193	48	,	,	PUNCT
eurjchem-1706	193	49	the	the	DET
eurjchem-1706	193	50	mean	mean	ADJ
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eurjchem-1706	193	52	(	(	PUNCT
eurjchem-1706	193	53	˂α˃	˂α˃	ADJ
eurjchem-1706	193	54	)	)	PUNCT
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eurjchem-1706	193	57	anisotropy	anisotropy	NOUN
eurjchem-1706	193	58	of	of	ADP
eurjchem-1706	193	59	the	the	DET
eurjchem-1706	193	60	polarizability	polarizability	NOUN
eurjchem-1706	193	61	(	(	PUNCT
eurjchem-1706	193	62	δα	δα	NOUN
eurjchem-1706	193	63	)	)	PUNCT
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eurjchem-1706	193	66	the	the	DET
eurjchem-1706	193	67	mean	mean	ADJ
eurjchem-1706	193	68	first	first	ADJ
eurjchem-1706	193	69	-	-	PUNCT
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eurjchem-1706	193	72	(	(	PUNCT
eurjchem-1706	193	73	˂β˃	˂β˃	NOUN
eurjchem-1706	193	74	)	)	PUNCT
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eurjchem-1706	193	80	1	1	NUM
eurjchem-1706	193	81	-	-	SYM
eurjchem-1706	193	82	5	5	NUM
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eurjchem-1706	193	84	at	at	ADP
eurjchem-1706	193	85	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	193	86	-	-	NOUN
eurjchem-1706	193	87	311g(d	311g(d	NUM
eurjchem-1706	193	88	,	,	PUNCT
eurjchem-1706	193	89	p	p	NOUN
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eurjchem-1706	193	91	.	.	PUNCT
eurjchem-1706	194	1	properties	property	NOUN
eurjchem-1706	194	2	pna	pna	PROPN
eurjchem-1706	194	3	compounds	compound	VERB
eurjchem-1706	194	4	1	1	NUM
eurjchem-1706	194	5	2	2	NUM
eurjchem-1706	194	6	3	3	NUM
eurjchem-1706	194	7	4	4	NUM
eurjchem-1706	194	8	5	5	NUM
eurjchem-1706	194	9	μx	μx	NOUN
eurjchem-1706	194	10	,	,	PUNCT
eurjchem-1706	194	11	d	d	NOUN
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eurjchem-1706	194	13	-5.6599	-5.6599	PUNCT
eurjchem-1706	194	14	-0.7443	-0.7443	VERB
eurjchem-1706	195	1	2.2384	2.2384	NUM
eurjchem-1706	195	2	-0.4205	-0.4205	X
eurjchem-1706	195	3	μy	μy	INTJ
eurjchem-1706	195	4	,	,	PUNCT
eurjchem-1706	195	5	d	d	NOUN
eurjchem-1706	195	6	-1.2024	-1.2024	NOUN
eurjchem-1706	195	7	0.4318	0.4318	NUM
eurjchem-1706	195	8	0.4573	0.4573	NUM
eurjchem-1706	195	9	-1.2747	-1.2747	NOUN
eurjchem-1706	195	10	-1.0215	-1.0215	PROPN
eurjchem-1706	196	1	μz	μz	PROPN
eurjchem-1706	196	2	,	,	PUNCT
eurjchem-1706	196	3	d	d	PROPN
eurjchem-1706	196	4	5.7696	5.7696	NUM
eurjchem-1706	196	5	-5.8580	-5.8580	NOUN
eurjchem-1706	196	6	4.7488	4.7488	NUM
eurjchem-1706	196	7	-3.8552	-3.8552	NOUN
eurjchem-1706	196	8	-4.4167	-4.4167	PROPN
eurjchem-1706	196	9	μ	μ	PROPN
eurjchem-1706	196	10	,	,	PUNCT
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eurjchem-1706	196	12	a	a	DET
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eurjchem-1706	196	16	4.8284	4.8284	NUM
eurjchem-1706	196	17	4.6366	4.6366	NUM
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eurjchem-1706	196	20	,	,	PUNCT
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eurjchem-1706	196	22	.	.	PUNCT
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eurjchem-1706	197	7	,	,	PUNCT
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eurjchem-1706	197	9	.	.	PROPN
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eurjchem-1706	199	2	,	,	PUNCT
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eurjchem-1706	199	4	.	.	PROPN
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eurjchem-1706	199	13	.	.	PROPN
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eurjchem-1706	199	18	-316.710	-316.710	PROPN
eurjchem-1706	199	19	αyz	αyz	PROPN
eurjchem-1706	199	20	,	,	PUNCT
eurjchem-1706	199	21	a.u	a.u	PROPN
eurjchem-1706	199	22	.	.	PROPN
eurjchem-1706	200	1	4.2840	4.2840	NUM
eurjchem-1706	200	2	5.1291	5.1291	NUM
eurjchem-1706	200	3	4.9584	4.9584	NUM
eurjchem-1706	200	4	5.2993	5.2993	NUM
eurjchem-1706	200	5	5.1896	5.1896	NUM
eurjchem-1706	200	6	αxz	αxz	NOUN
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eurjchem-1706	200	8	a.u	a.u	PROPN
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eurjchem-1706	200	13	-6.3859	-6.3859	X
eurjchem-1706	200	14	-1.5989	-1.5989	PROPN
eurjchem-1706	201	1	˂α>×10−24	˂α>×10−24	CCONJ
eurjchem-1706	201	2	esu	esu	VERB
eurjchem-1706	201	3	a	a	DET
eurjchem-1706	201	4	22.0	22.0	NUM
eurjchem-1706	201	5	43.90	43.90	NUM
eurjchem-1706	201	6	46.75	46.75	NUM
eurjchem-1706	201	7	46.28	46.28	NUM
eurjchem-1706	201	8	49.96	49.96	NUM
eurjchem-1706	201	9	48.91	48.91	NUM
eurjchem-1706	201	10	δα×10−24	δα×10−24	PROPN
eurjchem-1706	201	11	esu	esu	NOUN
eurjchem-1706	201	12	47.74	47.74	NUM
eurjchem-1706	201	13	40.52	40.52	NUM
eurjchem-1706	201	14	49.17	49.17	NUM
eurjchem-1706	201	15	45.98	45.98	NUM
eurjchem-1706	201	16	49.97	49.97	NUM
eurjchem-1706	201	17	βxxx	βxxx	NOUN
eurjchem-1706	201	18	,	,	PUNCT
eurjchem-1706	201	19	a.u	a.u	PROPN
eurjchem-1706	201	20	.	.	PROPN
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eurjchem-1706	201	27	,	,	PUNCT
eurjchem-1706	201	28	a.u	a.u	PROPN
eurjchem-1706	201	29	.	.	PROPN
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eurjchem-1706	201	32	-29.1253	-29.1253	NUM
eurjchem-1706	201	33	29.0326	29.0326	NUM
eurjchem-1706	201	34	21.8505	21.8505	NUM
eurjchem-1706	201	35	βxyy	βxyy	ADJ
eurjchem-1706	201	36	,	,	PUNCT
eurjchem-1706	201	37	a.u	a.u	PROPN
eurjchem-1706	201	38	.	.	PROPN
eurjchem-1706	201	39	-46.8852	-46.8852	PUNCT
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eurjchem-1706	202	5	βyyy	βyyy	NOUN
eurjchem-1706	202	6	,	,	PUNCT
eurjchem-1706	202	7	a.u	a.u	PROPN
eurjchem-1706	202	8	.	.	PROPN
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eurjchem-1706	202	12	-67.9147	-67.9147	SYM
eurjchem-1706	202	13	-65.1408	-65.1408	PUNCT
eurjchem-1706	202	14	βxxz	βxxz	PROPN
eurjchem-1706	202	15	,	,	PUNCT
eurjchem-1706	202	16	a.u	a.u	PROPN
eurjchem-1706	202	17	.	.	PROPN
eurjchem-1706	202	18	15.8096	15.8096	NUM
eurjchem-1706	202	19	61.9425	61.9425	NUM
eurjchem-1706	202	20	-103.091	-103.091	PROPN
eurjchem-1706	202	21	139.9476	139.9476	NUM
eurjchem-1706	202	22	111.564	111.564	NUM
eurjchem-1706	202	23	βxyz	βxyz	NOUN
eurjchem-1706	202	24	,	,	PUNCT
eurjchem-1706	202	25	a.u	a.u	PROPN
eurjchem-1706	202	26	.	.	PROPN
eurjchem-1706	202	27	-14.9060	-14.9060	PUNCT
eurjchem-1706	202	28	-15.2491	-15.2491	NUM
eurjchem-1706	202	29	-7.8688	-7.8688	NOUN
eurjchem-1706	202	30	28.1463	28.1463	NUM
eurjchem-1706	202	31	6.9155	6.9155	NUM
eurjchem-1706	202	32	βyyz	βyyz	ADJ
eurjchem-1706	202	33	,	,	PUNCT
eurjchem-1706	202	34	a.u	a.u	PROPN
eurjchem-1706	202	35	.	.	PROPN
eurjchem-1706	202	36	-65.0225	-65.0225	X
eurjchem-1706	202	37	-45.3843	-45.3843	PUNCT
eurjchem-1706	202	38	34.2251	34.2251	NUM
eurjchem-1706	202	39	-28.6670	-28.6670	SYM
eurjchem-1706	202	40	-27.3395	-27.3395	SYM
eurjchem-1706	202	41	βxzz	βxzz	PROPN
eurjchem-1706	202	42	,	,	PUNCT
eurjchem-1706	202	43	a.u	a.u	PROPN
eurjchem-1706	202	44	.	.	PROPN
eurjchem-1706	202	45	-46.4699	-46.4699	PUNCT
eurjchem-1706	202	46	33.8242	33.8242	NUM
eurjchem-1706	202	47	-19.2609	-19.2609	SYM
eurjchem-1706	202	48	-18.1681	-18.1681	PRON
eurjchem-1706	202	49	-23.7194	-23.7194	PUNCT
eurjchem-1706	202	50	βyzz	βyzz	PROPN
eurjchem-1706	202	51	,	,	PUNCT
eurjchem-1706	202	52	a.u	a.u	PROPN
eurjchem-1706	202	53	.	.	PROPN
eurjchem-1706	202	54	-20.1235	-20.1235	PUNCT
eurjchem-1706	202	55	-32.3737	-32.3737	PUNCT
eurjchem-1706	202	56	-2.9841	-2.9841	PROPN
eurjchem-1706	202	57	-5.2738	-5.2738	NOUN
eurjchem-1706	203	1	-4.9764	-4.9764	NOUN
eurjchem-1706	203	2	βzzz	βzzz	PROPN
eurjchem-1706	203	3	,	,	PUNCT
eurjchem-1706	203	4	a.u	a.u	PROPN
eurjchem-1706	203	5	.	.	PROPN
eurjchem-1706	203	6	65.7684	65.7684	NUM
eurjchem-1706	203	7	-40.0246	-40.0246	SYM
eurjchem-1706	203	8	52.2643	52.2643	NUM
eurjchem-1706	203	9	-31.2953	-31.2953	SYM
eurjchem-1706	203	10	-33.3131	-33.3131	SYM
eurjchem-1706	203	11	˂β˃×10−30	˂β˃×10−30	PROPN
eurjchem-1706	203	12	esu	esu	PROPN
eurjchem-1706	203	13	a	a	DET
eurjchem-1706	203	14	15.5	15.5	NUM
eurjchem-1706	203	15	38.38	38.38	NUM
eurjchem-1706	203	16	22.60	22.60	NUM
eurjchem-1706	203	17	23.19	23.19	NUM
eurjchem-1706	203	18	21.10	21.10	NUM
eurjchem-1706	203	19	17.49	17.49	NUM
eurjchem-1706	203	20	a	a	DET
eurjchem-1706	203	21	pna	pna	NOUN
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eurjchem-1706	203	23	are	be	AUX
eurjchem-1706	203	24	taken	take	VERB
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eurjchem-1706	203	26	references	reference	NOUN
eurjchem-1706	203	27	[	[	X
eurjchem-1706	203	28	50	50	NUM
eurjchem-1706	203	29	-	-	SYM
eurjchem-1706	203	30	52	52	NUM
eurjchem-1706	203	31	]	]	PUNCT
eurjchem-1706	203	32	.	.	PUNCT
eurjchem-1706	204	1	in	in	ADP
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eurjchem-1706	204	3	,	,	PUNCT
eurjchem-1706	204	4	this	this	DET
eurjchem-1706	204	5	same	same	ADJ
eurjchem-1706	204	6	band	band	NOUN
eurjchem-1706	204	7	appears	appear	VERB
eurjchem-1706	204	8	at	at	ADP
eurjchem-1706	204	9	322.8	322.8	NUM
eurjchem-1706	204	10	nm	nm	NOUN
eurjchem-1706	204	11	,	,	PUNCT
eurjchem-1706	204	12	(	(	PUNCT
eurjchem-1706	204	13	state	state	PROPN
eurjchem-1706	204	14	ii	ii	PROPN
eurjchem-1706	204	15	)	)	PUNCT
eurjchem-1706	204	16	,	,	PUNCT
eurjchem-1706	204	17	as	as	SCONJ
eurjchem-1706	204	18	shown	show	VERB
eurjchem-1706	204	19	in	in	ADP
eurjchem-1706	204	20	table	table	NOUN
eurjchem-1706	204	21	s1	s1	NOUN
eurjchem-1706	204	22	.	.	PUNCT
eurjchem-1706	205	1	the	the	DET
eurjchem-1706	205	2	third	third	ADJ
eurjchem-1706	205	3	(	(	PUNCT
eurjchem-1706	205	4	π	π	PROPN
eurjchem-1706	205	5	-	-	NOUN
eurjchem-1706	205	6	π*)1	π*)1	NOUN
eurjchem-1706	205	7	state	state	NOUN
eurjchem-1706	205	8	theoretically	theoretically	ADV
eurjchem-1706	205	9	at	at	ADP
eurjchem-1706	205	10	315.8	315.8	NUM
eurjchem-1706	205	11	nm	nm	NOUN
eurjchem-1706	205	12	in	in	ADP
eurjchem-1706	205	13	dioxane	dioxane	NOUN
eurjchem-1706	205	14	,	,	PUNCT
eurjchem-1706	205	15	(	(	PUNCT
eurjchem-1706	205	16	state	state	NOUN
eurjchem-1706	205	17	iii	iii	NOUN
eurjchem-1706	205	18	)	)	PUNCT
eurjchem-1706	205	19	,	,	PUNCT
eurjchem-1706	205	20	which	which	PRON
eurjchem-1706	205	21	involves	involve	VERB
eurjchem-1706	205	22	the	the	DET
eurjchem-1706	205	23	orbital	orbital	NOUN
eurjchem-1706	205	24	’s	’s	PART
eurjchem-1706	205	25	φ181	φ181	PROPN
eurjchem-1706	205	26	and	and	CCONJ
eurjchem-1706	205	27	φ184	φ184	NUM
eurjchem-1706	205	28	,	,	PUNCT
eurjchem-1706	205	29	in	in	ADP
eurjchem-1706	205	30	the	the	DET
eurjchem-1706	205	31	transition	transition	NOUN
eurjchem-1706	205	32	.	.	PUNCT
eurjchem-1706	206	1	the	the	DET
eurjchem-1706	206	2	gas	gas	NOUN
eurjchem-1706	206	3	phase	phase	NOUN
eurjchem-1706	206	4	calculation	calculation	NOUN
eurjchem-1706	206	5	gives	give	VERB
eurjchem-1706	206	6	a	a	DET
eurjchem-1706	206	7	wavelength	wavelength	NOUN
eurjchem-1706	206	8	at	at	ADP
eurjchem-1706	206	9	318.2	318.2	NUM
eurjchem-1706	206	10	nm	nm	NOUN
eurjchem-1706	206	11	(	(	PUNCT
eurjchem-1706	206	12	state	state	NOUN
eurjchem-1706	206	13	iii	iii	PROPN
eurjchem-1706	206	14	)	)	PUNCT
eurjchem-1706	206	15	,	,	PUNCT
eurjchem-1706	206	16	which	which	PRON
eurjchem-1706	206	17	also	also	ADV
eurjchem-1706	206	18	involves	involve	VERB
eurjchem-1706	206	19	orbital	orbital	ADJ
eurjchem-1706	206	20	’s	’s	ADV
eurjchem-1706	206	21	φ182	φ182	PROPN
eurjchem-1706	206	22	and	and	CCONJ
eurjchem-1706	206	23	φ184	φ184	PROPN
eurjchem-1706	206	24	.	.	PUNCT
eurjchem-1706	207	1	in	in	ADP
eurjchem-1706	207	2	ethanol	ethanol	NOUN
eurjchem-1706	207	3	,	,	PUNCT
eurjchem-1706	207	4	this	this	DET
eurjchem-1706	207	5	same	same	ADJ
eurjchem-1706	207	6	band	band	NOUN
eurjchem-1706	207	7	appears	appear	VERB
eurjchem-1706	207	8	at	at	ADP
eurjchem-1706	207	9	317.0	317.0	NUM
eurjchem-1706	207	10	nm	nm	NOUN
eurjchem-1706	207	11	,	,	PUNCT
eurjchem-1706	207	12	(	(	PUNCT
eurjchem-1706	207	13	state	state	NOUN
eurjchem-1706	207	14	iii	iii	NOUN
eurjchem-1706	207	15	)	)	PUNCT
eurjchem-1706	207	16	,	,	PUNCT
eurjchem-1706	207	17	as	as	SCONJ
eurjchem-1706	207	18	shown	show	VERB
eurjchem-1706	207	19	in	in	ADP
eurjchem-1706	207	20	table	table	NOUN
eurjchem-1706	207	21	s1	s1	NOUN
eurjchem-1706	207	22	.	.	PUNCT
eurjchem-1706	208	1	the	the	DET
eurjchem-1706	208	2	fourth	fourth	ADJ
eurjchem-1706	208	3	(	(	PUNCT
eurjchem-1706	208	4	π	π	PROPN
eurjchem-1706	208	5	-	-	NOUN
eurjchem-1706	208	6	π*)1	π*)1	NOUN
eurjchem-1706	208	7	state	state	NOUN
eurjchem-1706	208	8	theoretically	theoretically	ADV
eurjchem-1706	208	9	at	at	ADP
eurjchem-1706	208	10	303.1	303.1	NUM
eurjchem-1706	208	11	nm	nm	NOUN
eurjchem-1706	208	12	(	(	PUNCT
eurjchem-1706	208	13	state	state	NOUN
eurjchem-1706	208	14	iv	iv	NUM
eurjchem-1706	208	15	)	)	PUNCT
eurjchem-1706	208	16	in	in	ADP
eurjchem-1706	208	17	dioxane	dioxane	NOUN
eurjchem-1706	208	18	.	.	PUNCT
eurjchem-1706	209	1	the	the	DET
eurjchem-1706	209	2	gas	gas	NOUN
eurjchem-1706	209	3	phase	phase	NOUN
eurjchem-1706	209	4	calculations	calculation	NOUN
eurjchem-1706	209	5	gives	give	VERB
eurjchem-1706	209	6	a	a	DET
eurjchem-1706	209	7	wavelength	wavelength	NOUN
eurjchem-1706	209	8	at	at	ADP
eurjchem-1706	209	9	305.4	305.4	NUM
eurjchem-1706	209	10	nm	nm	NOUN
eurjchem-1706	209	11	(	(	PUNCT
eurjchem-1706	209	12	state	state	NOUN
eurjchem-1706	209	13	iv	iv	NUM
eurjchem-1706	209	14	)	)	PUNCT
eurjchem-1706	209	15	,	,	PUNCT
eurjchem-1706	209	16	which	which	PRON
eurjchem-1706	209	17	also	also	ADV
eurjchem-1706	209	18	involves	involve	VERB
eurjchem-1706	209	19	orbital	orbital	ADJ
eurjchem-1706	209	20	’s	’s	PART
eurjchem-1706	209	21	φ181	φ181	PROPN
eurjchem-1706	209	22	and	and	CCONJ
eurjchem-1706	209	23	φ184	φ184	PROPN
eurjchem-1706	209	24	.	.	PUNCT
eurjchem-1706	209	25	figure	figure	NOUN
eurjchem-1706	209	26	6	6	NUM
eurjchem-1706	209	27	.	.	PUNCT
eurjchem-1706	210	1	energy	energy	NOUN
eurjchem-1706	210	2	of	of	ADP
eurjchem-1706	210	3	homo	homo	NOUN
eurjchem-1706	210	4	,	,	PUNCT
eurjchem-1706	210	5	lumo	lumo	NOUN
eurjchem-1706	210	6	and	and	CCONJ
eurjchem-1706	210	7	energy	energy	NOUN
eurjchem-1706	210	8	gap	gap	NOUN
eurjchem-1706	210	9	of	of	ADP
eurjchem-1706	210	10	the	the	DET
eurjchem-1706	210	11	studied	study	VERB
eurjchem-1706	210	12	compounds	compound	NOUN
eurjchem-1706	210	13	1	1	NUM
eurjchem-1706	210	14	-	-	SYM
eurjchem-1706	210	15	5	5	NUM
eurjchem-1706	210	16	at	at	ADP
eurjchem-1706	210	17	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	210	18	-	-	NOUN
eurjchem-1706	210	19	311g(d	311g(d	NUM
eurjchem-1706	210	20	,	,	PUNCT
eurjchem-1706	210	21	p	p	NOUN
eurjchem-1706	210	22	)	)	PUNCT
eurjchem-1706	210	23	level	level	NOUN
eurjchem-1706	210	24	of	of	ADP
eurjchem-1706	210	25	theory	theory	NOUN
eurjchem-1706	210	26	.	.	PUNCT
eurjchem-1706	211	1	in	in	ADP
eurjchem-1706	211	2	ethanol	ethanol	NOUN
eurjchem-1706	211	3	,	,	PUNCT
eurjchem-1706	211	4	this	this	DET
eurjchem-1706	211	5	same	same	ADJ
eurjchem-1706	211	6	band	band	NOUN
eurjchem-1706	211	7	appears	appear	VERB
eurjchem-1706	211	8	at	at	ADP
eurjchem-1706	211	9	305.3	305.3	NUM
eurjchem-1706	211	10	nm	nm	NOUN
eurjchem-1706	211	11	,	,	PUNCT
eurjchem-1706	211	12	as	as	SCONJ
eurjchem-1706	211	13	shown	show	VERB
eurjchem-1706	211	14	in	in	ADP
eurjchem-1706	211	15	table	table	NOUN
eurjchem-1706	211	16	s1	s1	NOUN
eurjchem-1706	211	17	,	,	PUNCT
eurjchem-1706	211	18	which	which	PRON
eurjchem-1706	211	19	involves	involve	VERB
eurjchem-1706	211	20	the	the	DET
eurjchem-1706	211	21	orbital	orbital	NOUN
eurjchem-1706	211	22	’s	’s	PART
eurjchem-1706	211	23	φ181	φ181	PROPN
eurjchem-1706	211	24	and	and	CCONJ
eurjchem-1706	211	25	φ184	φ184	PROPN
eurjchem-1706	211	26	in	in	ADP
eurjchem-1706	211	27	the	the	DET
eurjchem-1706	211	28	transition	transition	NOUN
eurjchem-1706	211	29	.	.	PUNCT
eurjchem-1706	212	1	the	the	DET
eurjchem-1706	212	2	five	five	NUM
eurjchem-1706	212	3	(	(	PUNCT
eurjchem-1706	212	4	π	π	PROPN
eurjchem-1706	212	5	-	-	NOUN
eurjchem-1706	212	6	π*)1	π*)1	NOUN
eurjchem-1706	212	7	state	state	NOUN
eurjchem-1706	212	8	theoretically	theoretically	ADV
eurjchem-1706	212	9	at	at	ADP
eurjchem-1706	212	10	290.7	290.7	NUM
eurjchem-1706	212	11	nm	nm	NOUN
eurjchem-1706	212	12	(	(	PUNCT
eurjchem-1706	212	13	state	state	NOUN
eurjchem-1706	212	14	v	v	NOUN
eurjchem-1706	212	15	)	)	PUNCT
eurjchem-1706	212	16	in	in	ADP
eurjchem-1706	212	17	both	both	DET
eurjchem-1706	212	18	dioxane	dioxane	NOUN
eurjchem-1706	212	19	,	,	PUNCT
eurjchem-1706	212	20	gas	gas	NOUN
eurjchem-1706	212	21	phase	phase	NOUN
eurjchem-1706	212	22	and	and	CCONJ
eurjchem-1706	212	23	ethanol	ethanol	NOUN
eurjchem-1706	212	24	,	,	PUNCT
eurjchem-1706	212	25	which	which	PRON
eurjchem-1706	212	26	also	also	ADV
eurjchem-1706	212	27	involves	involve	VERB
eurjchem-1706	212	28	orbital	orbital	ADJ
eurjchem-1706	212	29	’s	’s	ADV
eurjchem-1706	212	30	φ182	φ182	PROPN
eurjchem-1706	212	31	and	and	CCONJ
eurjchem-1706	212	32	φ186	φ186	PROPN
eurjchem-1706	212	33	,	,	PUNCT
eurjchem-1706	212	34	as	as	SCONJ
eurjchem-1706	212	35	shown	show	VERB
eurjchem-1706	212	36	in	in	ADP
eurjchem-1706	212	37	table	table	NOUN
eurjchem-1706	212	38	s1	s1	NOUN
eurjchem-1706	212	39	.	.	PUNCT
eurjchem-1706	213	1	the	the	DET
eurjchem-1706	213	2	six	six	NUM
eurjchem-1706	213	3	(	(	PUNCT
eurjchem-1706	213	4	π	π	PROPN
eurjchem-1706	213	5	-	-	NOUN
eurjchem-1706	213	6	π*)1	π*)1	NOUN
eurjchem-1706	213	7	state	state	NOUN
eurjchem-1706	213	8	theoretically	theoretically	ADV
eurjchem-1706	213	9	at	at	ADP
eurjchem-1706	213	10	281.1	281.1	NUM
eurjchem-1706	213	11	nm	nm	NOUN
eurjchem-1706	213	12	(	(	PUNCT
eurjchem-1706	213	13	state	state	NOUN
eurjchem-1706	213	14	vi	vi	PROPN
eurjchem-1706	213	15	)	)	PUNCT
eurjchem-1706	213	16	in	in	ADP
eurjchem-1706	213	17	dioxane	dioxane	NOUN
eurjchem-1706	213	18	.	.	PUNCT
eurjchem-1706	214	1	the	the	DET
eurjchem-1706	214	2	gas	gas	NOUN
eurjchem-1706	214	3	phase	phase	NOUN
eurjchem-1706	214	4	calculations	calculation	NOUN
eurjchem-1706	214	5	give	give	VERB
eurjchem-1706	214	6	a	a	DET
eurjchem-1706	214	7	wavelength	wavelength	NOUN
eurjchem-1706	214	8	at	at	ADP
eurjchem-1706	214	9	283.1	283.1	NUM
eurjchem-1706	214	10	nm	nm	NOUN
eurjchem-1706	214	11	(	(	PUNCT
eurjchem-1706	214	12	state	state	NOUN
eurjchem-1706	214	13	vi	vi	PROPN
eurjchem-1706	214	14	)	)	PUNCT
eurjchem-1706	214	15	,	,	PUNCT
eurjchem-1706	214	16	which	which	PRON
eurjchem-1706	214	17	also	also	ADV
eurjchem-1706	214	18	involves	involve	VERB
eurjchem-1706	214	19	orbital	orbital	ADJ
eurjchem-1706	214	20	’s	’s	PART
eurjchem-1706	214	21	φ180	φ180	PROPN
eurjchem-1706	214	22	and	and	CCONJ
eurjchem-1706	214	23	φ185	φ185	NUM
eurjchem-1706	214	24	.	.	PUNCT
eurjchem-1706	215	1	in	in	ADP
eurjchem-1706	215	2	ethanol	ethanol	NOUN
eurjchem-1706	215	3	,	,	PUNCT
eurjchem-1706	215	4	this	this	DET
eurjchem-1706	215	5	same	same	ADJ
eurjchem-1706	215	6	band	band	NOUN
eurjchem-1706	215	7	appears	appear	VERB
eurjchem-1706	215	8	at	at	ADP
eurjchem-1706	215	9	282.9	282.9	NUM
eurjchem-1706	215	10	nm	nm	NOUN
eurjchem-1706	215	11	,	,	PUNCT
eurjchem-1706	215	12	as	as	SCONJ
eurjchem-1706	215	13	shown	show	VERB
eurjchem-1706	215	14	in	in	ADP
eurjchem-1706	215	15	table	table	NOUN
eurjchem-1706	215	16	s1	s1	NOUN
eurjchem-1706	215	17	.	.	PUNCT
eurjchem-1706	216	1	the	the	DET
eurjchem-1706	216	2	nature	nature	NOUN
eurjchem-1706	216	3	of	of	ADP
eurjchem-1706	216	4	the	the	DET
eurjchem-1706	216	5	electronic	electronic	ADJ
eurjchem-1706	216	6	transition	transition	NOUN
eurjchem-1706	216	7	can	can	AUX
eurjchem-1706	216	8	be	be	AUX
eurjchem-1706	216	9	inferred	infer	VERB
eurjchem-1706	216	10	from	from	ADP
eurjchem-1706	216	11	examining	examine	VERB
eurjchem-1706	216	12	the	the	DET
eurjchem-1706	216	13	electron	electron	NOUN
eurjchem-1706	216	14	density	density	NOUN
eurjchem-1706	216	15	contours	contours	NOUN
eurjchem-1706	216	16	of	of	ADP
eurjchem-1706	216	17	molecular	molecular	ADJ
eurjchem-1706	216	18	orbitals	orbital	NOUN
eurjchem-1706	216	19	.	.	PUNCT
eurjchem-1706	217	1	the	the	DET
eurjchem-1706	217	2	seven	seven	NUM
eurjchem-1706	217	3	orbital	orbital	NOUN
eurjchem-1706	217	4	’s	’s	PART
eurjchem-1706	217	5	φ180	φ180	PROPN
eurjchem-1706	217	6	,	,	PUNCT
eurjchem-1706	217	7	φ181	φ181	NUM
eurjchem-1706	217	8	,	,	PUNCT
eurjchem-1706	217	9	φ182	φ182	PROPN
eurjchem-1706	217	10	,	,	PUNCT
eurjchem-1706	217	11	φ183	φ183	NUM
eurjchem-1706	217	12	,	,	PUNCT
eurjchem-1706	217	13	φ184	φ184	NUM
eurjchem-1706	217	14	,	,	PUNCT
eurjchem-1706	217	15	φ185	φ185	NUM
eurjchem-1706	217	16	,	,	PUNCT
eurjchem-1706	217	17	and	and	CCONJ
eurjchem-1706	217	18	φ186	φ186	PROPN
eurjchem-1706	217	19	,	,	PUNCT
eurjchem-1706	217	20	respectively	respectively	ADV
eurjchem-1706	217	21	,	,	PUNCT
eurjchem-1706	217	22	involved	involve	VERB
eurjchem-1706	217	23	in	in	ADP
eurjchem-1706	217	24	the	the	DET
eurjchem-1706	217	25	theoretical	theoretical	ADJ
eurjchem-1706	217	26	transitions	transition	NOUN
eurjchem-1706	217	27	of	of	ADP
eurjchem-1706	217	28	compound	compound	NOUN
eurjchem-1706	217	29	1	1	NUM
eurjchem-1706	217	30	,	,	PUNCT
eurjchem-1706	217	31	are	be	AUX
eurjchem-1706	217	32	shown	show	VERB
eurjchem-1706	217	33	in	in	ADP
eurjchem-1706	217	34	figure	figure	NOUN
eurjchem-1706	217	35	s1	s1	NOUN
eurjchem-1706	217	36	,	,	PUNCT
eurjchem-1706	217	37	where	where	SCONJ
eurjchem-1706	217	38	the	the	DET
eurjchem-1706	217	39	first	first	ADJ
eurjchem-1706	217	40	,	,	PUNCT
eurjchem-1706	217	41	second	second	ADJ
eurjchem-1706	217	42	and	and	CCONJ
eurjchem-1706	217	43	third	third	ADJ
eurjchem-1706	217	44	bands	band	NOUN
eurjchem-1706	217	45	involving	involve	VERB
eurjchem-1706	217	46	φ180	φ180	PROPN
eurjchem-1706	217	47	and	and	CCONJ
eurjchem-1706	217	48	φ183	φ183	PROPN
eurjchem-1706	217	49	&	&	CCONJ
eurjchem-1706	217	50	φ182	φ182	PROPN
eurjchem-1706	217	51	and	and	CCONJ
eurjchem-1706	217	52	φ185	φ185	PROPN
eurjchem-1706	217	53	&	&	CCONJ
eurjchem-1706	217	54	φ182	φ182	PROPN
eurjchem-1706	217	55	and	and	CCONJ
eurjchem-1706	217	56	φ184	φ184	PROPN
eurjchem-1706	217	57	show	show	VERB
eurjchem-1706	217	58	a	a	DET
eurjchem-1706	217	59	delocalization	delocalization	NOUN
eurjchem-1706	217	60	of	of	ADP
eurjchem-1706	217	61	electron	electron	NOUN
eurjchem-1706	217	62	density	density	NOUN
eurjchem-1706	217	63	and	and	CCONJ
eurjchem-1706	217	64	a	a	DET
eurjchem-1706	217	65	charge	charge	NOUN
eurjchem-1706	217	66	transfer	transfer	NOUN
eurjchem-1706	217	67	ct	ct	NUM
eurjchem-1706	217	68	character	character	NOUN
eurjchem-1706	217	69	,	,	PUNCT
eurjchem-1706	217	70	while	while	SCONJ
eurjchem-1706	217	71	the	the	DET
eurjchem-1706	217	72	fourth	fourth	ADJ
eurjchem-1706	217	73	,	,	PUNCT
eurjchem-1706	217	74	five	five	NUM
eurjchem-1706	217	75	and	and	CCONJ
eurjchem-1706	217	76	six	six	NUM
eurjchem-1706	217	77	bands	band	NOUN
eurjchem-1706	217	78	involving	involve	VERB
eurjchem-1706	217	79	φ181	φ181	PROPN
eurjchem-1706	217	80	and	and	CCONJ
eurjchem-1706	217	81	φ184	φ184	PROPN
eurjchem-1706	217	82	&	&	CCONJ
eurjchem-1706	217	83	φ182	φ182	PROPN
eurjchem-1706	217	84	and	and	CCONJ
eurjchem-1706	217	85	φ186	φ186	PROPN
eurjchem-1706	217	86	&	&	CCONJ
eurjchem-1706	217	87	φ180	φ180	PROPN
eurjchem-1706	217	88	and	and	CCONJ
eurjchem-1706	217	89	φ185	φ185	PROPN
eurjchem-1706	217	90	shows	show	VERB
eurjchem-1706	217	91	a	a	DET
eurjchem-1706	217	92	charge	charge	NOUN
eurjchem-1706	217	93	transfer	transfer	NOUN
eurjchem-1706	217	94	ct	ct	NUM
eurjchem-1706	217	95	character	character	NOUN
eurjchem-1706	217	96	.	.	PUNCT
eurjchem-1706	218	1	the	the	DET
eurjchem-1706	218	2	nbo	nbo	PROPN
eurjchem-1706	218	3	analysis	analysis	NOUN
eurjchem-1706	218	4	of	of	ADP
eurjchem-1706	218	5	the	the	DET
eurjchem-1706	218	6	studied	study	VERB
eurjchem-1706	218	7	compounds	compound	NOUN
eurjchem-1706	218	8	1	1	NUM
eurjchem-1706	218	9	-	-	SYM
eurjchem-1706	218	10	5	5	NUM
eurjchem-1706	218	11	provides	provide	VERB
eurjchem-1706	218	12	an	an	DET
eurjchem-1706	218	13	efficient	efficient	ADJ
eurjchem-1706	218	14	method	method	NOUN
eurjchem-1706	218	15	for	for	ADP
eurjchem-1706	218	16	studying	study	VERB
eurjchem-1706	218	17	intra	intra	ADJ
eurjchem-1706	218	18	-	-	ADJ
eurjchem-1706	218	19	and	and	CCONJ
eurjchem-1706	218	20	intermolecular	intermolecular	ADJ
eurjchem-1706	218	21	bonding	bonding	NOUN
eurjchem-1706	218	22	and	and	CCONJ
eurjchem-1706	218	23	also	also	ADV
eurjchem-1706	218	24	provides	provide	VERB
eurjchem-1706	218	25	a	a	DET
eurjchem-1706	218	26	convenient	convenient	ADJ
eurjchem-1706	218	27	basis	basis	NOUN
eurjchem-1706	218	28	for	for	ADP
eurjchem-1706	218	29	investigating	investigate	VERB
eurjchem-1706	218	30	charge	charge	NOUN
eurjchem-1706	218	31	transfer	transfer	NOUN
eurjchem-1706	218	32	or	or	CCONJ
eurjchem-1706	218	33	conjugative	conjugative	VERB
eurjchem-1706	218	34	interactions	interaction	NOUN
eurjchem-1706	218	35	in	in	ADP
eurjchem-1706	218	36	molecular	molecular	ADJ
eurjchem-1706	218	37	systems	system	NOUN
eurjchem-1706	218	38	.	.	PUNCT
eurjchem-1706	219	1	table	table	NOUN
eurjchem-1706	219	2	5	5	NUM
eurjchem-1706	219	3	presents	present	VERB
eurjchem-1706	219	4	the	the	DET
eurjchem-1706	219	5	second	second	ADJ
eurjchem-1706	219	6	order	order	NOUN
eurjchem-1706	219	7	perturbation	perturbation	NOUN
eurjchem-1706	219	8	energies	energy	NOUN
eurjchem-1706	219	9	(	(	PUNCT
eurjchem-1706	219	10	often	often	ADV
eurjchem-1706	219	11	called	call	VERB
eurjchem-1706	219	12	as	as	ADP
eurjchem-1706	219	13	the	the	DET
eurjchem-1706	219	14	stabilization	stabilization	NOUN
eurjchem-1706	219	15	energies	energy	NOUN
eurjchem-1706	219	16	or	or	CCONJ
eurjchem-1706	219	17	interaction	interaction	NOUN
eurjchem-1706	219	18	energies	energy	NOUN
eurjchem-1706	219	19	)	)	PUNCT
eurjchem-1706	219	20	of	of	ADP
eurjchem-1706	219	21	most	most	ADJ
eurjchem-1706	219	22	interacting	interacting	ADJ
eurjchem-1706	219	23	nbos	nbo	NOUN
eurjchem-1706	219	24	of	of	ADP
eurjchem-1706	219	25	compounds	compound	NOUN
eurjchem-1706	219	26	1	1	NUM
eurjchem-1706	219	27	-	-	SYM
eurjchem-1706	219	28	5	5	NUM
eurjchem-1706	219	29	and	and	CCONJ
eurjchem-1706	219	30	the	the	DET
eurjchem-1706	219	31	most	most	ADV
eurjchem-1706	219	32	important	important	ADJ
eurjchem-1706	219	33	interaction	interaction	NOUN
eurjchem-1706	219	34	between	between	ADP
eurjchem-1706	219	35	filled	fill	VERB
eurjchem-1706	219	36	(	(	PUNCT
eurjchem-1706	219	37	donor	donor	NOUN
eurjchem-1706	219	38	)	)	PUNCT
eurjchem-1706	219	39	lewis	lewis	PROPN
eurjchem-1706	219	40	type	type	NOUN
eurjchem-1706	219	41	nbos	nbo	NOUN
eurjchem-1706	219	42	and	and	CCONJ
eurjchem-1706	219	43	empty	empty	ADJ
eurjchem-1706	219	44	(	(	PUNCT
eurjchem-1706	219	45	acceptor	acceptor	NOUN
eurjchem-1706	219	46	)	)	PUNCT
eurjchem-1706	219	47	non	non	PROPN
eurjchem-1706	219	48	-	-	ADJ
eurjchem-1706	219	49	lewis	lewis	ADJ
eurjchem-1706	219	50	nbos	nbo	NOUN
eurjchem-1706	219	51	.	.	PUNCT
eurjchem-1706	220	1	the	the	DET
eurjchem-1706	220	2	charge	charge	NOUN
eurjchem-1706	220	3	density	density	NOUN
eurjchem-1706	220	4	maps	map	NOUN
eurjchem-1706	220	5	of	of	ADP
eurjchem-1706	220	6	homo	homo	NOUN
eurjchem-1706	220	7	and	and	CCONJ
eurjchem-1706	220	8	lumo	lumo	NOUN
eurjchem-1706	220	9	for	for	ADP
eurjchem-1706	220	10	compounds	compound	NOUN
eurjchem-1706	220	11	1	1	NUM
eurjchem-1706	220	12	-	-	SYM
eurjchem-1706	220	13	5	5	NUM
eurjchem-1706	220	14	are	be	AUX
eurjchem-1706	220	15	presented	present	VERB
eurjchem-1706	220	16	in	in	ADP
eurjchem-1706	220	17	figure	figure	NOUN
eurjchem-1706	220	18	7	7	NUM
eurjchem-1706	220	19	.	.	PUNCT
eurjchem-1706	221	1	the	the	DET
eurjchem-1706	221	2	results	result	NOUN
eurjchem-1706	221	3	of	of	ADP
eurjchem-1706	221	4	nbo	nbo	NOUN
eurjchem-1706	221	5	analysis	analysis	NOUN
eurjchem-1706	221	6	of	of	ADP
eurjchem-1706	221	7	compound	compound	NOUN
eurjchem-1706	221	8	1	1	NUM
eurjchem-1706	221	9	tabulated	tabulate	VERB
eurjchem-1706	221	10	in	in	ADP
eurjchem-1706	221	11	table	table	NOUN
eurjchem-1706	221	12	5	5	NUM
eurjchem-1706	221	13	indicate	indicate	VERB
eurjchem-1706	221	14	that	that	SCONJ
eurjchem-1706	221	15	there	there	PRON
eurjchem-1706	221	16	is	be	VERB
eurjchem-1706	221	17	a	a	DET
eurjchem-1706	221	18	strong	strong	ADJ
eurjchem-1706	221	19	hyper	hyper	ADJ
eurjchem-1706	221	20	conjugative	conjugative	ADJ
eurjchem-1706	221	21	interactions	interaction	NOUN
eurjchem-1706	221	22	lp(1	lp(1	NOUN
eurjchem-1706	221	23	)	)	PUNCT
eurjchem-1706	221	24	c3	c3	NOUN
eurjchem-1706	221	25	→	→	SYM
eurjchem-1706	221	26	π*c1	π*c1	PROPN
eurjchem-1706	221	27	-	-	PUNCT
eurjchem-1706	221	28	n4	n4	PROPN
eurjchem-1706	221	29	,	,	PUNCT
eurjchem-1706	221	30	π*c17	π*c17	PROPN
eurjchem-1706	221	31	-	-	PUNCT
eurjchem-1706	221	32	n18	n18	NOUN
eurjchem-1706	221	33	→	→	PUNCT
eurjchem-1706	221	34	π*c31	π*c31	ADV
eurjchem-1706	221	35	-	-	PUNCT
eurjchem-1706	221	36	c32	c32	NOUN
eurjchem-1706	221	37	,	,	PUNCT
eurjchem-1706	221	38	lp(1	lp(1	PROPN
eurjchem-1706	221	39	)	)	PUNCT
eurjchem-1706	221	40	n19	n19	PROPN
eurjchem-1706	221	41	→	→	SYM
eurjchem-1706	221	42	π*c20	π*c20	PROPN
eurjchem-1706	221	43	-	-	PUNCT
eurjchem-1706	221	44	c22	c22	PROPN
eurjchem-1706	221	45	,	,	PUNCT
eurjchem-1706	221	46	lp(1	lp(1	PROPN
eurjchem-1706	221	47	)	)	PUNCT
eurjchem-1706	221	48	n56	n56	NOUN
eurjchem-1706	221	49	→	→	SYM
eurjchem-1706	221	50	π*c54	π*c54	NOUN
eurjchem-1706	221	51	-	-	PUNCT
eurjchem-1706	221	52	n57	n57	ADJ
eurjchem-1706	221	53	,	,	PUNCT
eurjchem-1706	221	54	and	and	CCONJ
eurjchem-1706	221	55	lp(2	lp(2	NOUN
eurjchem-1706	221	56	)	)	PUNCT
eurjchem-1706	221	57	o7	o7	PROPN
eurjchem-1706	221	58	→	→	SYM
eurjchem-1706	221	59	σ*c2	σ*c2	PROPN
eurjchem-1706	221	60	-	-	PUNCT
eurjchem-1706	221	61	c16	c16	NOUN
eurjchem-1706	221	62	,	,	PUNCT
eurjchem-1706	221	63	for	for	ADP
eurjchem-1706	221	64	compound	compound	NOUN
eurjchem-1706	221	65	1	1	NUM
eurjchem-1706	221	66	is	be	AUX
eurjchem-1706	221	67	255.11	255.11	NUM
eurjchem-1706	221	68	,	,	PUNCT
eurjchem-1706	221	69	142.50	142.50	NUM
eurjchem-1706	221	70	,	,	PUNCT
eurjchem-1706	221	71	33.66	33.66	NUM
eurjchem-1706	221	72	,	,	PUNCT
eurjchem-1706	221	73	27.01	27.01	NUM
eurjchem-1706	221	74	and	and	CCONJ
eurjchem-1706	221	75	23.13	23.13	NUM
eurjchem-1706	221	76	kcal	kcal	NOUN
eurjchem-1706	221	77	/	/	SYM
eurjchem-1706	221	78	mol	mol	PROPN
eurjchem-1706	221	79	,	,	PUNCT
eurjchem-1706	221	80	respectively	respectively	ADV
eurjchem-1706	221	81	.	.	PUNCT
eurjchem-1706	222	1	the	the	DET
eurjchem-1706	222	2	c	c	NOUN
eurjchem-1706	222	3	–	–	PUNCT
eurjchem-1706	222	4	n	n	PROPN
eurjchem-1706	222	5	π	π	PROPN
eurjchem-1706	222	6	orbital	orbital	NOUN
eurjchem-1706	222	7	in	in	ADP
eurjchem-1706	222	8	two	two	NUM
eurjchem-1706	222	9	pyrazole	pyrazole	NOUN
eurjchem-1706	222	10	and	and	CCONJ
eurjchem-1706	222	11	bis	bis	ADJ
eurjchem-1706	222	12	-	-	ADJ
eurjchem-1706	222	13	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	222	14	groups	group	NOUN
eurjchem-1706	222	15	interacts	interact	VERB
eurjchem-1706	222	16	equally	equally	ADV
eurjchem-1706	222	17	well	well	ADV
eurjchem-1706	222	18	with	with	ADP
eurjchem-1706	222	19	bis	bis	ADJ
eurjchem-1706	222	20	-	-	ADJ
eurjchem-1706	222	21	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	222	22	/	/	SYM
eurjchem-1706	222	23	pyrazole	pyrazole	NOUN
eurjchem-1706	222	24	ring	ring	NOUN
eurjchem-1706	222	25	.	.	PUNCT
eurjchem-1706	223	1	in	in	ADP
eurjchem-1706	223	2	fact	fact	NOUN
eurjchem-1706	223	3	,	,	PUNCT
eurjchem-1706	223	4	its	its	PRON
eurjchem-1706	223	5	interaction	interaction	NOUN
eurjchem-1706	223	6	with	with	ADP
eurjchem-1706	223	7	the	the	DET
eurjchem-1706	223	8	pyrazole	pyrazole	NOUN
eurjchem-1706	223	9	ring	ring	NOUN
eurjchem-1706	223	10	is	be	AUX
eurjchem-1706	223	11	greater	great	ADJ
eurjchem-1706	223	12	.	.	PUNCT
eurjchem-1706	224	1	furthermore	furthermore	ADV
eurjchem-1706	224	2	,	,	PUNCT
eurjchem-1706	224	3	the	the	DET
eurjchem-1706	224	4	lone	lone	ADJ
eurjchem-1706	224	5	pair	pair	NOUN
eurjchem-1706	224	6	orbital	orbital	NOUN
eurjchem-1706	224	7	of	of	ADP
eurjchem-1706	224	8	the	the	DET
eurjchem-1706	224	9	nitrogen	nitrogen	NOUN
eurjchem-1706	224	10	atom	atom	NOUN
eurjchem-1706	224	11	enjoys	enjoy	VERB
eurjchem-1706	224	12	hyperconjugation	hyperconjugation	NOUN
eurjchem-1706	224	13	with	with	ADP
eurjchem-1706	224	14	the	the	DET
eurjchem-1706	224	15	c2	c2	PROPN
eurjchem-1706	224	16	–	–	PUNCT
eurjchem-1706	224	17	o7	o7	PROPN
eurjchem-1706	224	18	,	,	PUNCT
eurjchem-1706	224	19	c1	c1	PROPN
eurjchem-1706	224	20	–	–	PUNCT
eurjchem-1706	224	21	c57	c57	NOUN
eurjchem-1706	224	22	and	and	CCONJ
eurjchem-1706	224	23	c3	c3	PROPN
eurjchem-1706	224	24	–	–	PUNCT
eurjchem-1706	224	25	c16	c16	PROPN
eurjchem-1706	224	26	π	π	PROPN
eurjchem-1706	224	27	*	*	PROPN
eurjchem-1706	224	28	orbital	orbital	ADJ
eurjchem-1706	224	29	.	.	PUNCT
eurjchem-1706	225	1	it	it	PRON
eurjchem-1706	225	2	is	be	AUX
eurjchem-1706	225	3	surprising	surprising	ADJ
eurjchem-1706	225	4	to	to	PART
eurjchem-1706	225	5	notice	notice	VERB
eurjchem-1706	225	6	a	a	DET
eurjchem-1706	225	7	decrease	decrease	NOUN
eurjchem-1706	225	8	in	in	ADP
eurjchem-1706	225	9	the	the	DET
eurjchem-1706	225	10	population	population	NOUN
eurjchem-1706	225	11	of	of	ADP
eurjchem-1706	225	12	the	the	DET
eurjchem-1706	225	13	nbo	nbo	PROPN
eurjchem-1706	225	14	c31	c31	PROPN
eurjchem-1706	225	15	–	–	PUNCT
eurjchem-1706	225	16	c32	c32	NOUN
eurjchem-1706	225	17	,	,	PUNCT
eurjchem-1706	225	18	c17	c17	NOUN
eurjchem-1706	225	19	–	–	PUNCT
eurjchem-1706	225	20	n18	n18	PROPN
eurjchem-1706	225	21	,	,	PUNCT
eurjchem-1706	225	22	and	and	CCONJ
eurjchem-1706	225	23	c59	c59	PROPN
eurjchem-1706	225	24	–	–	PUNCT
eurjchem-1706	225	25	c61	c61	PROPN
eurjchem-1706	225	26	reflecting	reflect	VERB
eurjchem-1706	225	27	a	a	DET
eurjchem-1706	225	28	charge	charge	NOUN
eurjchem-1706	225	29	transfer	transfer	NOUN
eurjchem-1706	225	30	away	away	ADV
eurjchem-1706	225	31	from	from	ADP
eurjchem-1706	225	32	bis	bis	ADJ
eurjchem-1706	225	33	-	-	ADJ
eurjchem-1706	225	34	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	225	35	/	/	SYM
eurjchem-1706	225	36	pyrazole	pyrazole	NOUN
eurjchem-1706	225	37	ring	ring	NOUN
eurjchem-1706	225	38	.	.	PUNCT
eurjchem-1706	226	1	this	this	PRON
eurjchem-1706	226	2	is	be	AUX
eurjchem-1706	226	3	also	also	ADV
eurjchem-1706	226	4	evident	evident	ADJ
eurjchem-1706	226	5	in	in	ADP
eurjchem-1706	226	6	the	the	DET
eurjchem-1706	226	7	case	case	NOUN
eurjchem-1706	226	8	of	of	ADP
eurjchem-1706	226	9	the	the	DET
eurjchem-1706	226	10	population	population	NOUN
eurjchem-1706	226	11	of	of	ADP
eurjchem-1706	226	12	the	the	DET
eurjchem-1706	226	13	carbon	carbon	NOUN
eurjchem-1706	226	14	lone	lone	ADJ
eurjchem-1706	226	15	orbital	orbital	ADJ
eurjchem-1706	226	16	lp(1	lp(1	PROPN
eurjchem-1706	226	17	)	)	PUNCT
eurjchem-1706	226	18	c3	c3	PROPN
eurjchem-1706	226	19	.	.	PUNCT
eurjchem-1706	227	1	in	in	ADP
eurjchem-1706	227	2	conclusion	conclusion	NOUN
eurjchem-1706	227	3	,	,	PUNCT
eurjchem-1706	227	4	compound	compound	NOUN
eurjchem-1706	227	5	1	1	NUM
eurjchem-1706	227	6	enjoys	enjoy	VERB
eurjchem-1706	227	7	the	the	DET
eurjchem-1706	227	8	linear	linear	ADJ
eurjchem-1706	227	9	conjugation	conjugation	NOUN
eurjchem-1706	227	10	that	that	PRON
eurjchem-1706	227	11	is	be	AUX
eurjchem-1706	227	12	responsible	responsible	ADJ
eurjchem-1706	227	13	for	for	ADP
eurjchem-1706	227	14	the	the	DET
eurjchem-1706	227	15	observed	observed	ADJ
eurjchem-1706	227	16	spectrum	spectrum	NOUN
eurjchem-1706	227	17	.	.	PUNCT
eurjchem-1706	228	1	no	no	DET
eurjchem-1706	228	2	specific	specific	ADJ
eurjchem-1706	228	3	part	part	NOUN
eurjchem-1706	228	4	of	of	ADP
eurjchem-1706	228	5	the	the	DET
eurjchem-1706	228	6	molecule	molecule	NOUN
eurjchem-1706	228	7	manifests	manifest	VERB
eurjchem-1706	228	8	itself	itself	PRON
eurjchem-1706	228	9	in	in	ADP
eurjchem-1706	228	10	the	the	DET
eurjchem-1706	228	11	observed	observed	ADJ
eurjchem-1706	228	12	spectrum	spectrum	NOUN
eurjchem-1706	228	13	.	.	PUNCT
eurjchem-1706	229	1	3.8	3.8	NUM
eurjchem-1706	229	2	.	.	PUNCT
eurjchem-1706	229	3	electronic	electronic	ADJ
eurjchem-1706	229	4	absorption	absorption	NOUN
eurjchem-1706	229	5	spectra	spectra	NOUN
eurjchem-1706	229	6	of	of	ADP
eurjchem-1706	229	7	compound	compound	NOUN
eurjchem-1706	229	8	2	2	NUM
eurjchem-1706	229	9	insertion	insertion	NOUN
eurjchem-1706	229	10	of	of	ADP
eurjchem-1706	229	11	two	two	NUM
eurjchem-1706	229	12	och3	och3	ADJ
eurjchem-1706	229	13	groups	group	NOUN
eurjchem-1706	229	14	in	in	ADP
eurjchem-1706	229	15	position	position	NOUN
eurjchem-1706	229	16	two	two	NUM
eurjchem-1706	229	17	x	x	NOUN
eurjchem-1706	229	18	in	in	ADP
eurjchem-1706	229	19	two	two	NUM
eurjchem-1706	229	20	ph	ph	NOUN
eurjchem-1706	229	21	-	-	PUNCT
eurjchem-1706	229	22	x	x	NOUN
eurjchem-1706	229	23	of	of	ADP
eurjchem-1706	229	24	compound	compound	NOUN
eurjchem-1706	229	25	1	1	NUM
eurjchem-1706	229	26	gives	give	VERB
eurjchem-1706	229	27	compound	compound	NOUN
eurjchem-1706	229	28	2	2	NUM
eurjchem-1706	229	29	.	.	PUNCT
eurjchem-1706	230	1	the	the	DET
eurjchem-1706	230	2	experimental	experimental	ADJ
eurjchem-1706	230	3	and	and	CCONJ
eurjchem-1706	230	4	theoretical	theoretical	ADJ
eurjchem-1706	230	5	electronic	electronic	ADJ
eurjchem-1706	230	6	absorption	absorption	NOUN
eurjchem-1706	230	7	spectra	spectra	NOUN
eurjchem-1706	230	8	of	of	ADP
eurjchem-1706	230	9	compound	compound	NOUN
eurjchem-1706	230	10	2	2	NUM
eurjchem-1706	230	11	in	in	ADP
eurjchem-1706	230	12	dioxane	dioxane	NOUN
eurjchem-1706	230	13	and	and	CCONJ
eurjchem-1706	230	14	ethanol	ethanol	NOUN
eurjchem-1706	230	15	are	be	AUX
eurjchem-1706	230	16	shown	show	VERB
eurjchem-1706	230	17	in	in	ADP
eurjchem-1706	230	18	figure	figure	NOUN
eurjchem-1706	230	19	10	10	NUM
eurjchem-1706	230	20	and	and	CCONJ
eurjchem-1706	230	21	table	table	NOUN
eurjchem-1706	230	22	s2	s2	PROPN
eurjchem-1706	230	23	.	.	PROPN
eurjchem-1706	230	24	2018	2018	NUM
eurjchem-1706	230	25	–	–	PUNCT
eurjchem-1706	230	26	european	european	ADJ
eurjchem-1706	230	27	journal	journal	NOUN
eurjchem-1706	230	28	of	of	ADP
eurjchem-1706	230	29	chemistry	chemistry	NOUN
eurjchem-1706	230	30	–	–	PUNCT
eurjchem-1706	230	31	cc	cc	NOUN
eurjchem-1706	230	32	by	by	ADP
eurjchem-1706	230	33	nc	nc	PROPN
eurjchem-1706	230	34	–	–	PUNCT
eurjchem-1706	230	35	doi	doi	PROPN
eurjchem-1706	230	36	:	:	PUNCT
eurjchem-1706	230	37	10.5155	10.5155	NUM
eurjchem-1706	230	38	/	/	SYM
eurjchem-1706	230	39	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	230	40	-	-	PUNCT
eurjchem-1706	230	41	302.1706	302.1706	NUM
eurjchem-1706	230	42	shimaa	shimaa	NOUN
eurjchem-1706	230	43	abdel	abdel	PROPN
eurjchem-1706	230	44	halim	halim	PROPN
eurjchem-1706	230	45	/	/	SYM
eurjchem-1706	230	46	european	european	PROPN
eurjchem-1706	230	47	journal	journal	PROPN
eurjchem-1706	230	48	of	of	ADP
eurjchem-1706	230	49	chemistry	chemistry	NOUN
eurjchem-1706	230	50	9	9	NUM
eurjchem-1706	230	51	(	(	PUNCT
eurjchem-1706	230	52	4	4	NUM
eurjchem-1706	230	53	)	)	PUNCT
eurjchem-1706	230	54	(	(	PUNCT
eurjchem-1706	230	55	2018	2018	NUM
eurjchem-1706	230	56	)	)	PUNCT
eurjchem-1706	230	57	287	287	NUM
eurjchem-1706	230	58	-	-	SYM
eurjchem-1706	230	59	302	302	NUM
eurjchem-1706	230	60	295	295	NUM
eurjchem-1706	230	61	table	table	NOUN
eurjchem-1706	230	62	5	5	NUM
eurjchem-1706	230	63	.	.	PUNCT
eurjchem-1706	230	64	second	second	ADJ
eurjchem-1706	230	65	order	order	NOUN
eurjchem-1706	230	66	perturbation	perturbation	NOUN
eurjchem-1706	230	67	interaction	interaction	NOUN
eurjchem-1706	230	68	energy	energy	NOUN
eurjchem-1706	230	69	values	value	NOUN
eurjchem-1706	230	70	computed	compute	VERB
eurjchem-1706	230	71	in	in	ADP
eurjchem-1706	230	72	the	the	DET
eurjchem-1706	230	73	nbo	nbo	PROPN
eurjchem-1706	230	74	basis	basis	NOUN
eurjchem-1706	230	75	for	for	ADP
eurjchem-1706	230	76	the	the	DET
eurjchem-1706	230	77	studied	study	VERB
eurjchem-1706	230	78	compounds	compound	NOUN
eurjchem-1706	230	79	1	1	NUM
eurjchem-1706	230	80	-	-	SYM
eurjchem-1706	230	81	5	5	NUM
eurjchem-1706	230	82	calculated	calculate	VERB
eurjchem-1706	230	83	at	at	ADP
eurjchem-1706	230	84	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	230	85	-	-	NOUN
eurjchem-1706	230	86	311g(d	311g(d	NUM
eurjchem-1706	230	87	,	,	PUNCT
eurjchem-1706	230	88	p	p	NOUN
eurjchem-1706	230	89	)	)	PUNCT
eurjchem-1706	230	90	.	.	PUNCT
eurjchem-1706	231	1	compound	compound	NOUN
eurjchem-1706	231	2	donor	donor	NOUN
eurjchem-1706	231	3	acceptor	acceptor	PROPN
eurjchem-1706	231	4	e2	e2	PROPN
eurjchem-1706	231	5	(	(	PUNCT
eurjchem-1706	231	6	kcal	kcal	PROPN
eurjchem-1706	231	7	/	/	SYM
eurjchem-1706	231	8	mol	mol	PROPN
eurjchem-1706	231	9	)	)	PUNCT
eurjchem-1706	231	10	a	a	DET
eurjchem-1706	231	11	nbo	nbo	PROPN
eurjchem-1706	231	12	population	population	NOUN
eurjchem-1706	231	13	1	1	NUM
eurjchem-1706	231	14	πc1	πc1	PROPN
eurjchem-1706	231	15	-	-	PUNCT
eurjchem-1706	231	16	n4	n4	PROPN
eurjchem-1706	231	17	lp(1	lp(1	PROPN
eurjchem-1706	231	18	)	)	PUNCT
eurjchem-1706	231	19	c3	c3	PROPN
eurjchem-1706	231	20	18.38	18.38	NUM
eurjchem-1706	231	21	c1	c1	PROPN
eurjchem-1706	231	22	-	-	PUNCT
eurjchem-1706	231	23	n4	n4	PROPN
eurjchem-1706	231	24	1.93901	1.93901	NUM
eurjchem-1706	232	1	πc20	πc20	PROPN
eurjchem-1706	232	2	-	-	PUNCT
eurjchem-1706	232	3	c22	c22	NOUN
eurjchem-1706	232	4	π*c25	π*c25	PROPN
eurjchem-1706	232	5	-	-	PUNCT
eurjchem-1706	232	6	c27	c27	PROPN
eurjchem-1706	232	7	22.50	22.50	NUM
eurjchem-1706	232	8	c20	c20	NOUN
eurjchem-1706	232	9	-	-	PUNCT
eurjchem-1706	232	10	c22	c22	NOUN
eurjchem-1706	232	11	1.64741	1.64741	NUM
eurjchem-1706	232	12	πc31	πc31	PROPN
eurjchem-1706	232	13	-	-	PUNCT
eurjchem-1706	232	14	c32	c32	NOUN
eurjchem-1706	232	15	π*c17	π*c17	PROPN
eurjchem-1706	232	16	-	-	PUNCT
eurjchem-1706	232	17	n18	n18	PROPN
eurjchem-1706	232	18	18.77	18.77	NUM
eurjchem-1706	232	19	c31	c31	NOUN
eurjchem-1706	232	20	-	-	PUNCT
eurjchem-1706	232	21	c32	c32	NOUN
eurjchem-1706	232	22	1.63606	1.63606	NUM
eurjchem-1706	232	23	lp(1	lp(1	PROPN
eurjchem-1706	232	24	)	)	PUNCT
eurjchem-1706	232	25	c3	c3	PROPN
eurjchem-1706	232	26	π*c1	π*c1	PROPN
eurjchem-1706	232	27	-	-	PUNCT
eurjchem-1706	232	28	n4	n4	PROPN
eurjchem-1706	232	29	255.11	255.11	NUM
eurjchem-1706	232	30	lp(1	lp(1	PROPN
eurjchem-1706	232	31	)	)	PUNCT
eurjchem-1706	232	32	c3	c3	PROPN
eurjchem-1706	232	33	1.19275	1.19275	NUM
eurjchem-1706	232	34	lp(1	lp(1	NOUN
eurjchem-1706	232	35	)	)	PUNCT
eurjchem-1706	232	36	o7	o7	PROPN
eurjchem-1706	232	37	ry*c2	ry*c2	NOUN
eurjchem-1706	232	38	15.79	15.79	NUM
eurjchem-1706	232	39	lp(1	lp(1	NOUN
eurjchem-1706	232	40	)	)	PUNCT
eurjchem-1706	232	41	o7	o7	PROPN
eurjchem-1706	232	42	1.97434	1.97434	NUM
eurjchem-1706	232	43	lp(2	lp(2	NOUN
eurjchem-1706	232	44	)	)	PUNCT
eurjchem-1706	232	45	o7	o7	NOUN
eurjchem-1706	232	46	σ*c2	σ*c2	PROPN
eurjchem-1706	232	47	-	-	PUNCT
eurjchem-1706	232	48	c16	c16	PROPN
eurjchem-1706	232	49	23.13	23.13	NUM
eurjchem-1706	232	50	lp(2	lp(2	NOUN
eurjchem-1706	232	51	)	)	PUNCT
eurjchem-1706	232	52	o7	o7	NOUN
eurjchem-1706	232	53	1.86809	1.86809	NUM
eurjchem-1706	232	54	lp(1	lp(1	NOUN
eurjchem-1706	232	55	)	)	PUNCT
eurjchem-1706	232	56	n19	n19	NOUN
eurjchem-1706	232	57	π*c17	π*c17	PROPN
eurjchem-1706	232	58	-	-	PUNCT
eurjchem-1706	232	59	n18	n18	PROPN
eurjchem-1706	232	60	30.92	30.92	NUM
eurjchem-1706	232	61	lp(1	lp(1	PROPN
eurjchem-1706	232	62	)	)	PUNCT
eurjchem-1706	232	63	n19	n19	PROPN
eurjchem-1706	232	64	1.67886	1.67886	NUM
eurjchem-1706	232	65	lp(1	lp(1	NOUN
eurjchem-1706	232	66	)	)	PUNCT
eurjchem-1706	232	67	n19	n19	NOUN
eurjchem-1706	232	68	π*c20	π*c20	PROPN
eurjchem-1706	232	69	-	-	PUNCT
eurjchem-1706	232	70	c22	c22	NOUN
eurjchem-1706	232	71	33.66	33.66	NUM
eurjchem-1706	232	72	lp(1	lp(1	PROPN
eurjchem-1706	232	73	)	)	PUNCT
eurjchem-1706	232	74	n56	n56	NOUN
eurjchem-1706	232	75	1.72398	1.72398	NUM
eurjchem-1706	232	76	lp(1	lp(1	NOUN
eurjchem-1706	232	77	)	)	PUNCT
eurjchem-1706	232	78	n56	n56	NOUN
eurjchem-1706	232	79	π*c54	π*c54	NOUN
eurjchem-1706	232	80	-	-	PUNCT
eurjchem-1706	232	81	n57	n57	NOUN
eurjchem-1706	232	82	27.01	27.01	NUM
eurjchem-1706	232	83	c17	c17	NOUN
eurjchem-1706	232	84	-	-	PUNCT
eurjchem-1706	232	85	n18	n18	NOUN
eurjchem-1706	232	86	0.23646	0.23646	NUM
eurjchem-1706	232	87	lp(1	lp(1	PROPN
eurjchem-1706	232	88	)	)	PUNCT
eurjchem-1706	232	89	n56	n56	NOUN
eurjchem-1706	232	90	π*c59	π*c59	NOUN
eurjchem-1706	232	91	-	-	SYM
eurjchem-1706	232	92	c61	c61	ADJ
eurjchem-1706	232	93	13.78	13.78	NUM
eurjchem-1706	232	94	c59	c59	PROPN
eurjchem-1706	232	95	-	-	PUNCT
eurjchem-1706	232	96	c61	c61	PROPN
eurjchem-1706	232	97	0.38910	0.38910	NUM
eurjchem-1706	232	98	π*c17	π*c17	NOUN
eurjchem-1706	232	99	-	-	PUNCT
eurjchem-1706	232	100	n18	n18	NOUN
eurjchem-1706	232	101	π*c31	π*c31	NOUN
eurjchem-1706	232	102	-	-	PUNCT
eurjchem-1706	232	103	c32	c32	NOUN
eurjchem-1706	232	104	142.50	142.50	NUM
eurjchem-1706	232	105	π*c59	π*c59	NOUN
eurjchem-1706	232	106	-	-	PUNCT
eurjchem-1706	232	107	c61	c61	ADJ
eurjchem-1706	232	108	π*c60	π*c60	PROPN
eurjchem-1706	232	109	-	-	PUNCT
eurjchem-1706	232	110	c62	c62	NOUN
eurjchem-1706	232	111	254.14	254.14	NUM
eurjchem-1706	232	112	2	2	NUM
eurjchem-1706	232	113	πc1	πc1	PROPN
eurjchem-1706	232	114	-	-	PUNCT
eurjchem-1706	232	115	n4	n4	PROPN
eurjchem-1706	232	116	lp(1	lp(1	PROPN
eurjchem-1706	232	117	)	)	PUNCT
eurjchem-1706	232	118	c3	c3	PROPN
eurjchem-1706	232	119	22.20	22.20	NUM
eurjchem-1706	232	120	c1	c1	PROPN
eurjchem-1706	232	121	-	-	PUNCT
eurjchem-1706	232	122	n4	n4	PROPN
eurjchem-1706	232	123	1.93361	1.93361	NUM
eurjchem-1706	232	124	πc1	πc1	PROPN
eurjchem-1706	232	125	-	-	PUNCT
eurjchem-1706	232	126	n4	n4	PROPN
eurjchem-1706	232	127	π*c1	π*c1	PROPN
eurjchem-1706	232	128	-	-	PUNCT
eurjchem-1706	232	129	n4	n4	PROPN
eurjchem-1706	232	130	12.22	12.22	NUM
eurjchem-1706	232	131	lp(1	lp(1	PROPN
eurjchem-1706	232	132	)	)	PUNCT
eurjchem-1706	232	133	c3	c3	PROPN
eurjchem-1706	232	134	1.14759	1.14759	NUM
eurjchem-1706	232	135	lp(1	lp(1	NOUN
eurjchem-1706	232	136	)	)	PUNCT
eurjchem-1706	232	137	c3	c3	PROPN
eurjchem-1706	232	138	π*c1	π*c1	PROPN
eurjchem-1706	232	139	-	-	PUNCT
eurjchem-1706	232	140	n4	n4	PROPN
eurjchem-1706	232	141	305.54	305.54	NUM
eurjchem-1706	232	142	lp(1	lp(1	PROPN
eurjchem-1706	232	143	)	)	PUNCT
eurjchem-1706	232	144	o7	o7	PROPN
eurjchem-1706	232	145	1.97422	1.97422	NUM
eurjchem-1706	232	146	lp(1	lp(1	NOUN
eurjchem-1706	232	147	)	)	PUNCT
eurjchem-1706	232	148	c3	c3	PROPN
eurjchem-1706	232	149	σ*c16	σ*c16	NOUN
eurjchem-1706	232	150	-	-	PUNCT
eurjchem-1706	232	151	c90	c90	NOUN
eurjchem-1706	232	152	10.22	10.22	NUM
eurjchem-1706	232	153	lp(2	lp(2	NOUN
eurjchem-1706	232	154	)	)	PUNCT
eurjchem-1706	232	155	o7	o7	PROPN
eurjchem-1706	232	156	1.86496	1.86496	NUM
eurjchem-1706	232	157	lp(1	lp(1	NOUN
eurjchem-1706	232	158	)	)	PUNCT
eurjchem-1706	232	159	o7	o7	PROPN
eurjchem-1706	232	160	ry*c2	ry*c2	NOUN
eurjchem-1706	232	161	16.17	16.17	NUM
eurjchem-1706	232	162	lp(1	lp(1	NOUN
eurjchem-1706	232	163	)	)	PUNCT
eurjchem-1706	232	164	n19	n19	VERB
eurjchem-1706	232	165	1.67360	1.67360	NUM
eurjchem-1706	232	166	lp(2	lp(2	NOUN
eurjchem-1706	232	167	)	)	PUNCT
eurjchem-1706	232	168	o7	o7	NOUN
eurjchem-1706	232	169	σ*c2	σ*c2	PROPN
eurjchem-1706	232	170	-	-	PUNCT
eurjchem-1706	232	171	c16	c16	PROPN
eurjchem-1706	232	172	24.23	24.23	NUM
eurjchem-1706	232	173	lp(2	lp(2	NOUN
eurjchem-1706	232	174	)	)	PUNCT
eurjchem-1706	232	175	o92	o92	NOUN
eurjchem-1706	232	176	1.83827	1.83827	NUM
eurjchem-1706	232	177	lp(1	lp(1	NOUN
eurjchem-1706	232	178	)	)	PUNCT
eurjchem-1706	232	179	n19	n19	NOUN
eurjchem-1706	232	180	π*c17	π*c17	PROPN
eurjchem-1706	232	181	-	-	PUNCT
eurjchem-1706	232	182	n18	n18	PROPN
eurjchem-1706	232	183	31.96	31.96	NUM
eurjchem-1706	232	184	c58	c58	NOUN
eurjchem-1706	232	185	-	-	PUNCT
eurjchem-1706	232	186	c60	c60	NOUN
eurjchem-1706	232	187	0.39173	0.39173	NUM
eurjchem-1706	232	188	lp(1	lp(1	PROPN
eurjchem-1706	232	189	)	)	PUNCT
eurjchem-1706	232	190	n19	n19	NOUN
eurjchem-1706	232	191	π*c20	π*c20	PROPN
eurjchem-1706	232	192	-	-	PUNCT
eurjchem-1706	232	193	c22	c22	NOUN
eurjchem-1706	232	194	35.39	35.39	NUM
eurjchem-1706	232	195	c31	c31	NOUN
eurjchem-1706	232	196	-	-	PUNCT
eurjchem-1706	232	197	c32	c32	NOUN
eurjchem-1706	232	198	0.38139	0.38139	NUM
eurjchem-1706	232	199	lp(2	lp(2	NOUN
eurjchem-1706	232	200	)	)	PUNCT
eurjchem-1706	232	201	o92	o92	NOUN
eurjchem-1706	232	202	π*c83	π*c83	NOUN
eurjchem-1706	232	203	-	-	PUNCT
eurjchem-1706	232	204	c87	c87	NOUN
eurjchem-1706	232	205	31.07	31.07	NUM
eurjchem-1706	232	206	π*c17	π*c17	NUM
eurjchem-1706	232	207	-	-	PUNCT
eurjchem-1706	232	208	n18	n18	NOUN
eurjchem-1706	232	209	π*c31	π*c31	NOUN
eurjchem-1706	232	210	-	-	PUNCT
eurjchem-1706	232	211	c32	c32	NOUN
eurjchem-1706	232	212	176.14	176.14	NUM
eurjchem-1706	232	213	π*c58	π*c58	NOUN
eurjchem-1706	232	214	-	-	PUNCT
eurjchem-1706	232	215	c60	c60	NOUN
eurjchem-1706	232	216	π*c59	π*c59	NOUN
eurjchem-1706	232	217	-	-	PUNCT
eurjchem-1706	232	218	c61	c61	ADJ
eurjchem-1706	232	219	245.71	245.71	NUM
eurjchem-1706	232	220	3	3	NUM
eurjchem-1706	232	221	πc1	πc1	PROPN
eurjchem-1706	232	222	-	-	PUNCT
eurjchem-1706	232	223	n4	n4	PROPN
eurjchem-1706	232	224	π*c1	π*c1	PROPN
eurjchem-1706	232	225	-	-	PUNCT
eurjchem-1706	232	226	n4	n4	PROPN
eurjchem-1706	232	227	10.12	10.12	NUM
eurjchem-1706	232	228	c1	c1	PROPN
eurjchem-1706	232	229	-	-	PUNCT
eurjchem-1706	232	230	n4	n4	PROPN
eurjchem-1706	232	231	1.93843	1.93843	NUM
eurjchem-1706	232	232	πc31	πc31	PROPN
eurjchem-1706	232	233	-	-	PUNCT
eurjchem-1706	232	234	c32	c32	NOUN
eurjchem-1706	232	235	π*c17	π*c17	PROPN
eurjchem-1706	232	236	-	-	PUNCT
eurjchem-1706	232	237	n18	n18	PROPN
eurjchem-1706	232	238	19.06	19.06	NUM
eurjchem-1706	232	239	c31	c31	NOUN
eurjchem-1706	232	240	-	-	PUNCT
eurjchem-1706	232	241	c32	c32	NOUN
eurjchem-1706	232	242	1.63938	1.63938	NUM
eurjchem-1706	232	243	πc82	πc82	PROPN
eurjchem-1706	232	244	-	-	PUNCT
eurjchem-1706	232	245	c85	c85	NOUN
eurjchem-1706	232	246	π*c83	π*c83	NOUN
eurjchem-1706	232	247	-	-	PUNCT
eurjchem-1706	232	248	c87	c87	NOUN
eurjchem-1706	232	249	24.18	24.18	NUM
eurjchem-1706	232	250	c82	c82	NOUN
eurjchem-1706	232	251	-	-	PUNCT
eurjchem-1706	232	252	c85	c85	NOUN
eurjchem-1706	232	253	1.66571	1.66571	NUM
eurjchem-1706	232	254	lp(1	lp(1	PROPN
eurjchem-1706	232	255	)	)	PUNCT
eurjchem-1706	232	256	c3	c3	PROPN
eurjchem-1706	232	257	π*c1	π*c1	PROPN
eurjchem-1706	232	258	-	-	PUNCT
eurjchem-1706	232	259	n4	n4	PROPN
eurjchem-1706	232	260	236.58	236.58	NUM
eurjchem-1706	232	261	lp(1	lp(1	PROPN
eurjchem-1706	232	262	)	)	PUNCT
eurjchem-1706	232	263	c3	c3	PROPN
eurjchem-1706	232	264	1.17909	1.17909	NUM
eurjchem-1706	232	265	lp(1	lp(1	PROPN
eurjchem-1706	232	266	)	)	PUNCT
eurjchem-1706	232	267	n55	n55	NOUN
eurjchem-1706	232	268	π*c53	π*c53	PROPN
eurjchem-1706	232	269	-	-	PUNCT
eurjchem-1706	232	270	n56	n56	PROPN
eurjchem-1706	232	271	26.95	26.95	NUM
eurjchem-1706	232	272	lp(1	lp(1	PROPN
eurjchem-1706	232	273	)	)	PUNCT
eurjchem-1706	232	274	n55	n55	NOUN
eurjchem-1706	232	275	1.72380	1.72380	NUM
eurjchem-1706	232	276	lp(1	lp(1	PROPN
eurjchem-1706	232	277	)	)	PUNCT
eurjchem-1706	232	278	n55	n55	NOUN
eurjchem-1706	232	279	π*c58	π*c58	NOUN
eurjchem-1706	232	280	-	-	PUNCT
eurjchem-1706	232	281	c60	c60	NOUN
eurjchem-1706	232	282	14.33	14.33	NUM
eurjchem-1706	232	283	lp(1	lp(1	NOUN
eurjchem-1706	232	284	)	)	PUNCT
eurjchem-1706	232	285	f92	f92	VERB
eurjchem-1706	232	286	1.92286	1.92286	NUM
eurjchem-1706	232	287	lp(1	lp(1	NOUN
eurjchem-1706	232	288	)	)	PUNCT
eurjchem-1706	232	289	f92	f92	NOUN
eurjchem-1706	232	290	π*c45	π*c45	NOUN
eurjchem-1706	232	291	-	-	PUNCT
eurjchem-1706	232	292	c49	c49	NOUN
eurjchem-1706	232	293	18.98	18.98	NUM
eurjchem-1706	232	294	c31	c31	NOUN
eurjchem-1706	232	295	-	-	PUNCT
eurjchem-1706	232	296	c32	c32	NOUN
eurjchem-1706	232	297	0.38498	0.38498	NUM
eurjchem-1706	232	298	π*c17	π*c17	PROPN
eurjchem-1706	232	299	-	-	PUNCT
eurjchem-1706	232	300	n18	n18	PROPN
eurjchem-1706	232	301	π*c31	π*c31	NOUN
eurjchem-1706	232	302	-	-	PUNCT
eurjchem-1706	232	303	c32	c32	NOUN
eurjchem-1706	232	304	134.78	134.78	NUM
eurjchem-1706	232	305	c45	c45	NOUN
eurjchem-1706	232	306	-	-	PUNCT
eurjchem-1706	232	307	c49	c49	NOUN
eurjchem-1706	232	308	0.37223	0.37223	NUM
eurjchem-1706	232	309	π*c45	π*c45	NOUN
eurjchem-1706	232	310	-	-	PUNCT
eurjchem-1706	232	311	c49	c49	NOUN
eurjchem-1706	232	312	π*c44	π*c44	NOUN
eurjchem-1706	232	313	-	-	PUNCT
eurjchem-1706	232	314	c47	c47	PROPN
eurjchem-1706	232	315	295.68	295.68	NUM
eurjchem-1706	232	316	4	4	NUM
eurjchem-1706	232	317	πc1	πc1	PROPN
eurjchem-1706	232	318	-	-	PUNCT
eurjchem-1706	232	319	n4	n4	PROPN
eurjchem-1706	232	320	lp(1	lp(1	PROPN
eurjchem-1706	232	321	)	)	PUNCT
eurjchem-1706	232	322	c3	c3	PROPN
eurjchem-1706	232	323	17.68	17.68	NUM
eurjchem-1706	232	324	c1	c1	PROPN
eurjchem-1706	232	325	-	-	PUNCT
eurjchem-1706	232	326	n4	n4	PROPN
eurjchem-1706	232	327	1.94219	1.94219	NUM
eurjchem-1706	232	328	lp(1	lp(1	PROPN
eurjchem-1706	232	329	)	)	PUNCT
eurjchem-1706	232	330	c3	c3	PROPN
eurjchem-1706	232	331	π*c1	π*c1	PROPN
eurjchem-1706	232	332	-	-	PUNCT
eurjchem-1706	232	333	n4	n4	PROPN
eurjchem-1706	232	334	210.17	210.17	NUM
eurjchem-1706	232	335	lp(1	lp(1	PROPN
eurjchem-1706	232	336	)	)	PUNCT
eurjchem-1706	232	337	c3	c3	X
eurjchem-1706	232	338	1.21178	1.21178	NUM
eurjchem-1706	232	339	lp(1	lp(1	PROPN
eurjchem-1706	232	340	)	)	PUNCT
eurjchem-1706	232	341	n55	n55	NOUN
eurjchem-1706	232	342	π*c53	π*c53	PROPN
eurjchem-1706	232	343	-	-	PUNCT
eurjchem-1706	232	344	n56	n56	PROPN
eurjchem-1706	232	345	29.59	29.59	NUM
eurjchem-1706	232	346	lp(1	lp(1	PROPN
eurjchem-1706	232	347	)	)	PUNCT
eurjchem-1706	232	348	n55	n55	NOUN
eurjchem-1706	232	349	1.72260	1.72260	NUM
eurjchem-1706	232	350	lp(1	lp(1	PROPN
eurjchem-1706	232	351	)	)	PUNCT
eurjchem-1706	232	352	n55	n55	NOUN
eurjchem-1706	232	353	π*c58	π*c58	NOUN
eurjchem-1706	232	354	-	-	PUNCT
eurjchem-1706	232	355	c60	c60	NOUN
eurjchem-1706	232	356	10.77	10.77	NUM
eurjchem-1706	232	357	c31	c31	NOUN
eurjchem-1706	232	358	-	-	PUNCT
eurjchem-1706	232	359	c32	c32	NOUN
eurjchem-1706	232	360	0.38895	0.38895	NUM
eurjchem-1706	232	361	π*c17	π*c17	PROPN
eurjchem-1706	232	362	-	-	PUNCT
eurjchem-1706	232	363	n18	n18	NOUN
eurjchem-1706	232	364	π*c31	π*c31	NOUN
eurjchem-1706	232	365	-	-	PUNCT
eurjchem-1706	232	366	c32	c32	NOUN
eurjchem-1706	232	367	130.35	130.35	NUM
eurjchem-1706	232	368	c45	c45	NOUN
eurjchem-1706	232	369	-	-	PUNCT
eurjchem-1706	232	370	c49	c49	NOUN
eurjchem-1706	232	371	0.36457	0.36457	NUM
eurjchem-1706	232	372	π*c45	π*c45	NOUN
eurjchem-1706	232	373	-	-	PUNCT
eurjchem-1706	232	374	c49	c49	NOUN
eurjchem-1706	232	375	π*c42	π*c42	PROPN
eurjchem-1706	232	376	-	-	PUNCT
eurjchem-1706	232	377	c43	c43	PROPN
eurjchem-1706	232	378	291.80	291.80	NUM
eurjchem-1706	232	379	5	5	NUM
eurjchem-1706	232	380	lp(1	lp(1	PROPN
eurjchem-1706	232	381	)	)	PUNCT
eurjchem-1706	232	382	c3	c3	PROPN
eurjchem-1706	232	383	π*c1	π*c1	PROPN
eurjchem-1706	232	384	-	-	PUNCT
eurjchem-1706	232	385	n4	n4	PROPN
eurjchem-1706	232	386	235.32	235.32	NUM
eurjchem-1706	232	387	lp(1	lp(1	PROPN
eurjchem-1706	232	388	)	)	PUNCT
eurjchem-1706	232	389	c3	c3	PROPN
eurjchem-1706	232	390	1.17975	1.17975	NUM
eurjchem-1706	232	391	lp(1	lp(1	PROPN
eurjchem-1706	232	392	)	)	PUNCT
eurjchem-1706	232	393	cl92	cl92	PROPN
eurjchem-1706	232	394	π*c45	π*c45	PROPN
eurjchem-1706	232	395	-	-	PUNCT
eurjchem-1706	232	396	c49	c49	NOUN
eurjchem-1706	232	397	12.44	12.44	NUM
eurjchem-1706	232	398	lp(1	lp(1	NOUN
eurjchem-1706	232	399	)	)	PUNCT
eurjchem-1706	232	400	cl91	cl91	PROPN
eurjchem-1706	232	401	1.92682	1.92682	NUM
eurjchem-1706	232	402	π*c17	π*c17	PROPN
eurjchem-1706	232	403	-	-	PUNCT
eurjchem-1706	232	404	n18	n18	NOUN
eurjchem-1706	232	405	π*c31	π*c31	NOUN
eurjchem-1706	232	406	-	-	PUNCT
eurjchem-1706	232	407	c32	c32	NOUN
eurjchem-1706	232	408	127.50	127.50	NUM
eurjchem-1706	232	409	c31	c31	NOUN
eurjchem-1706	232	410	-	-	PUNCT
eurjchem-1706	232	411	c32	c32	NOUN
eurjchem-1706	232	412	0.38478	0.38478	NUM
eurjchem-1706	232	413	π*c83	π*c83	PROPN
eurjchem-1706	232	414	-	-	PUNCT
eurjchem-1706	232	415	c87	c87	NOUN
eurjchem-1706	232	416	π*c80	π*c80	NOUN
eurjchem-1706	232	417	-	-	PUNCT
eurjchem-1706	232	418	c81	c81	ADJ
eurjchem-1706	232	419	248.24	248.24	NUM
eurjchem-1706	232	420	c83	c83	NOUN
eurjchem-1706	232	421	-	-	PUNCT
eurjchem-1706	232	422	c87	c87	NOUN
eurjchem-1706	232	423	0.39465	0.39465	NUM
eurjchem-1706	232	424	a	a	DET
eurjchem-1706	232	425	e2	e2	PROPN
eurjchem-1706	232	426	means	mean	VERB
eurjchem-1706	232	427	energy	energy	NOUN
eurjchem-1706	232	428	of	of	ADP
eurjchem-1706	232	429	hyperconjugative	hyperconjugative	ADJ
eurjchem-1706	232	430	interactions	interaction	NOUN
eurjchem-1706	232	431	(	(	PUNCT
eurjchem-1706	232	432	stabilization	stabilization	NOUN
eurjchem-1706	232	433	energy	energy	NOUN
eurjchem-1706	232	434	)	)	PUNCT
eurjchem-1706	232	435	;	;	PUNCT
eurjchem-1706	232	436	lp(n	lp(n	X
eurjchem-1706	232	437	)	)	PUNCT
eurjchem-1706	232	438	is	be	AUX
eurjchem-1706	232	439	a	a	DET
eurjchem-1706	232	440	valence	valence	NOUN
eurjchem-1706	232	441	lone	lone	ADJ
eurjchem-1706	232	442	pair	pair	NOUN
eurjchem-1706	232	443	orbital	orbital	ADJ
eurjchem-1706	232	444	(	(	PUNCT
eurjchem-1706	232	445	n	n	CCONJ
eurjchem-1706	232	446	)	)	PUNCT
eurjchem-1706	232	447	on	on	ADP
eurjchem-1706	232	448	atom	atom	NOUN
eurjchem-1706	232	449	.	.	PUNCT
eurjchem-1706	233	1	in	in	ADP
eurjchem-1706	233	2	dioxane	dioxane	NOUN
eurjchem-1706	233	3	,	,	PUNCT
eurjchem-1706	233	4	the	the	DET
eurjchem-1706	233	5	experimental	experimental	ADJ
eurjchem-1706	233	6	spectrum	spectrum	NOUN
eurjchem-1706	233	7	is	be	AUX
eurjchem-1706	233	8	composed	compose	VERB
eurjchem-1706	233	9	of	of	ADP
eurjchem-1706	233	10	two	two	NUM
eurjchem-1706	233	11	bands	band	NOUN
eurjchem-1706	233	12	,	,	PUNCT
eurjchem-1706	233	13	at	at	ADP
eurjchem-1706	233	14	343	343	NUM
eurjchem-1706	233	15	and	and	CCONJ
eurjchem-1706	233	16	298	298	NUM
eurjchem-1706	233	17	nm	nm	NOUN
eurjchem-1706	233	18	.	.	PUNCT
eurjchem-1706	234	1	increasing	increase	VERB
eurjchem-1706	234	2	solvent	solvent	ADJ
eurjchem-1706	234	3	polarity	polarity	NOUN
eurjchem-1706	234	4	from	from	ADP
eurjchem-1706	234	5	dioxane	dioxane	NOUN
eurjchem-1706	234	6	to	to	ADP
eurjchem-1706	234	7	ethanol	ethanol	NOUN
eurjchem-1706	234	8	results	result	NOUN
eurjchem-1706	234	9	in	in	ADP
eurjchem-1706	234	10	a	a	DET
eurjchem-1706	234	11	blue	blue	ADJ
eurjchem-1706	234	12	shift	shift	NOUN
eurjchem-1706	234	13	of	of	ADP
eurjchem-1706	234	14	the	the	DET
eurjchem-1706	234	15	two	two	NUM
eurjchem-1706	234	16	bands	band	NOUN
eurjchem-1706	234	17	,	,	PUNCT
eurjchem-1706	234	18	where	where	SCONJ
eurjchem-1706	234	19	the	the	DET
eurjchem-1706	234	20	first	first	ADJ
eurjchem-1706	234	21	band	band	NOUN
eurjchem-1706	234	22	is	be	AUX
eurjchem-1706	234	23	shifted	shift	VERB
eurjchem-1706	234	24	to	to	ADP
eurjchem-1706	234	25	339	339	NUM
eurjchem-1706	234	26	nm	nm	NOUN
eurjchem-1706	234	27	,	,	PUNCT
eurjchem-1706	234	28	and	and	CCONJ
eurjchem-1706	234	29	the	the	DET
eurjchem-1706	234	30	second	second	ADJ
eurjchem-1706	234	31	band	band	NOUN
eurjchem-1706	234	32	is	be	AUX
eurjchem-1706	234	33	shifted	shift	VERB
eurjchem-1706	234	34	to	to	ADP
eurjchem-1706	234	35	295	295	NUM
eurjchem-1706	234	36	nm	nm	NOUN
eurjchem-1706	234	37	,	,	PUNCT
eurjchem-1706	234	38	respectively	respectively	ADV
eurjchem-1706	234	39	.	.	PUNCT
eurjchem-1706	235	1	furthermore	furthermore	ADV
eurjchem-1706	235	2	,	,	PUNCT
eurjchem-1706	235	3	increasing	increase	VERB
eurjchem-1706	235	4	solvent	solvent	ADJ
eurjchem-1706	235	5	polarity	polarity	NOUN
eurjchem-1706	235	6	causes	cause	VERB
eurjchem-1706	235	7	a	a	DET
eurjchem-1706	235	8	marked	mark	VERB
eurjchem-1706	235	9	increase	increase	NOUN
eurjchem-1706	235	10	in	in	ADP
eurjchem-1706	235	11	the	the	DET
eurjchem-1706	235	12	intensity	intensity	NOUN
eurjchem-1706	235	13	of	of	ADP
eurjchem-1706	235	14	both	both	DET
eurjchem-1706	235	15	bands	band	NOUN
eurjchem-1706	235	16	.	.	PUNCT
eurjchem-1706	236	1	the	the	DET
eurjchem-1706	236	2	two	two	NUM
eurjchem-1706	236	3	observed	observe	VERB
eurjchem-1706	236	4	bands	band	NOUN
eurjchem-1706	236	5	are	be	AUX
eurjchem-1706	236	6	assigned	assign	VERB
eurjchem-1706	236	7	as	as	ADP
eurjchem-1706	236	8	π	π	PROPN
eurjchem-1706	236	9	→	→	SYM
eurjchem-1706	236	10	π	π	PROPN
eurjchem-1706	236	11	*	*	NOUN
eurjchem-1706	236	12	transitions	transition	NOUN
eurjchem-1706	236	13	,	,	PUNCT
eurjchem-1706	236	14	based	base	VERB
eurjchem-1706	236	15	on	on	ADP
eurjchem-1706	236	16	the	the	DET
eurjchem-1706	236	17	values	value	NOUN
eurjchem-1706	236	18	of	of	ADP
eurjchem-1706	236	19	molar	molar	ADJ
eurjchem-1706	236	20	absorptive	absorptive	ADJ
eurjchem-1706	236	21	(	(	PUNCT
eurjchem-1706	236	22	ε	ε	PROPN
eurjchem-1706	236	23	=	=	PUNCT
eurjchem-1706	236	24	0.00060.000	0.00060.000	NUM
eurjchem-1706	236	25	)	)	PUNCT
eurjchem-1706	236	26	.	.	PUNCT
eurjchem-1706	237	1	the	the	DET
eurjchem-1706	237	2	interpretation	interpretation	NOUN
eurjchem-1706	237	3	of	of	ADP
eurjchem-1706	237	4	the	the	DET
eurjchem-1706	237	5	experimentally	experimentally	ADV
eurjchem-1706	237	6	observed	observe	VERB
eurjchem-1706	237	7	uv	uv	NOUN
eurjchem-1706	237	8	spectra	spectra	NOUN
eurjchem-1706	237	9	of	of	ADP
eurjchem-1706	237	10	compound	compound	NOUN
eurjchem-1706	237	11	2	2	NUM
eurjchem-1706	237	12	in	in	ADP
eurjchem-1706	237	13	dioxane	dioxane	NOUN
eurjchem-1706	237	14	and	and	CCONJ
eurjchem-1706	237	15	ethanol	ethanol	NOUN
eurjchem-1706	237	16	requires	require	VERB
eurjchem-1706	237	17	the	the	DET
eurjchem-1706	237	18	theoretical	theoretical	ADJ
eurjchem-1706	237	19	calculations	calculation	NOUN
eurjchem-1706	237	20	of	of	ADP
eurjchem-1706	237	21	the	the	DET
eurjchem-1706	237	22	vertical	vertical	ADJ
eurjchem-1706	237	23	transitions	transition	NOUN
eurjchem-1706	237	24	using	use	VERB
eurjchem-1706	237	25	cam	cam	PROPN
eurjchem-1706	237	26	/	/	SYM
eurjchem-1706	237	27	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	237	28	-	-	NOUN
eurjchem-1706	237	29	311g(d	311g(d	NUM
eurjchem-1706	237	30	,	,	PUNCT
eurjchem-1706	237	31	p	p	NOUN
eurjchem-1706	237	32	)	)	PUNCT
eurjchem-1706	237	33	level	level	NOUN
eurjchem-1706	237	34	.	.	PUNCT
eurjchem-1706	238	1	in	in	ADP
eurjchem-1706	238	2	dioxane	dioxane	NOUN
eurjchem-1706	238	3	,	,	PUNCT
eurjchem-1706	238	4	the	the	DET
eurjchem-1706	238	5	band	band	NOUN
eurjchem-1706	238	6	appearing	appear	VERB
eurjchem-1706	238	7	in	in	ADP
eurjchem-1706	238	8	the	the	DET
eurjchem-1706	238	9	experimental	experimental	ADJ
eurjchem-1706	238	10	spectrum	spectrum	NOUN
eurjchem-1706	238	11	at	at	ADP
eurjchem-1706	238	12	343	343	NUM
eurjchem-1706	238	13	nm	nm	NOUN
eurjchem-1706	238	14	is	be	AUX
eurjchem-1706	238	15	reproduced	reproduce	VERB
eurjchem-1706	238	16	theoretically	theoretically	ADV
eurjchem-1706	238	17	using	use	VERB
eurjchem-1706	238	18	dioxane	dioxane	NOUN
eurjchem-1706	238	19	as	as	ADP
eurjchem-1706	238	20	a	a	DET
eurjchem-1706	238	21	solvent	solvent	NOUN
eurjchem-1706	238	22	at	at	ADP
eurjchem-1706	238	23	336.3	336.3	NUM
eurjchem-1706	238	24	nm	nm	NOUN
eurjchem-1706	238	25	(	(	PUNCT
eurjchem-1706	238	26	state	state	NOUN
eurjchem-1706	238	27	i	i	PROPN
eurjchem-1706	238	28	)	)	PUNCT
eurjchem-1706	238	29	,	,	PUNCT
eurjchem-1706	238	30	as	as	SCONJ
eurjchem-1706	238	31	shown	show	VERB
eurjchem-1706	238	32	in	in	ADP
eurjchem-1706	238	33	table	table	NOUN
eurjchem-1706	238	34	s2	s2	PROPN
eurjchem-1706	238	35	,	,	PUNCT
eurjchem-1706	238	36	which	which	PRON
eurjchem-1706	238	37	involves	involve	VERB
eurjchem-1706	238	38	orbital	orbital	ADJ
eurjchem-1706	238	39	’s	’s	PART
eurjchem-1706	238	40	φ196	φ196	PROPN
eurjchem-1706	238	41	and	and	CCONJ
eurjchem-1706	238	42	φ199	φ199	NUM
eurjchem-1706	238	43	,	,	PUNCT
eurjchem-1706	238	44	showing	show	VERB
eurjchem-1706	238	45	a	a	DET
eurjchem-1706	238	46	good	good	ADJ
eurjchem-1706	238	47	agreement	agreement	NOUN
eurjchem-1706	238	48	between	between	ADP
eurjchem-1706	238	49	the	the	DET
eurjchem-1706	238	50	observed	observed	ADJ
eurjchem-1706	238	51	wavelength	wavelength	NOUN
eurjchem-1706	238	52	with	with	ADP
eurjchem-1706	238	53	the	the	DET
eurjchem-1706	238	54	calculated	calculated	ADJ
eurjchem-1706	238	55	wavelength	wavelength	NOUN
eurjchem-1706	238	56	.	.	PUNCT
eurjchem-1706	239	1	theoretical	theoretical	ADJ
eurjchem-1706	239	2	gas	gas	NOUN
eurjchem-1706	239	3	phase	phase	NOUN
eurjchem-1706	239	4	calculations	calculation	NOUN
eurjchem-1706	239	5	of	of	ADP
eurjchem-1706	239	6	compound	compound	NOUN
eurjchem-1706	239	7	2	2	NUM
eurjchem-1706	239	8	give	give	VERB
eurjchem-1706	239	9	a	a	DET
eurjchem-1706	239	10	vertical	vertical	ADJ
eurjchem-1706	239	11	excitation	excitation	NOUN
eurjchem-1706	239	12	at	at	ADP
eurjchem-1706	239	13	336.1	336.1	NUM
eurjchem-1706	239	14	nm	nm	NOUN
eurjchem-1706	239	15	(	(	PUNCT
eurjchem-1706	239	16	state	state	NOUN
eurjchem-1706	239	17	i	i	PROPN
eurjchem-1706	239	18	)	)	PUNCT
eurjchem-1706	239	19	,	,	PUNCT
eurjchem-1706	239	20	which	which	PRON
eurjchem-1706	239	21	is	be	AUX
eurjchem-1706	239	22	about	about	ADV
eurjchem-1706	239	23	7.1	7.1	NUM
eurjchem-1706	239	24	nm	nm	ADV
eurjchem-1706	239	25	lower	low	ADJ
eurjchem-1706	239	26	than	than	ADP
eurjchem-1706	239	27	the	the	DET
eurjchem-1706	239	28	experimental	experimental	ADJ
eurjchem-1706	239	29	wavelength	wavelength	NOUN
eurjchem-1706	239	30	,	,	PUNCT
eurjchem-1706	239	31	where	where	SCONJ
eurjchem-1706	239	32	the	the	DET
eurjchem-1706	239	33	transition	transition	NOUN
eurjchem-1706	239	34	in	in	ADP
eurjchem-1706	239	35	the	the	DET
eurjchem-1706	239	36	gas	gas	NOUN
eurjchem-1706	239	37	phase	phase	NOUN
eurjchem-1706	239	38	also	also	ADV
eurjchem-1706	239	39	involves	involve	VERB
eurjchem-1706	239	40	the	the	DET
eurjchem-1706	239	41	same	same	ADJ
eurjchem-1706	239	42	orbitals	orbital	NOUN
eurjchem-1706	239	43	.	.	PUNCT
eurjchem-1706	240	1	increasing	increase	VERB
eurjchem-1706	240	2	solvent	solvent	ADJ
eurjchem-1706	240	3	polarity	polarity	NOUN
eurjchem-1706	240	4	results	result	NOUN
eurjchem-1706	240	5	in	in	ADP
eurjchem-1706	240	6	a	a	DET
eurjchem-1706	240	7	blue	blue	ADJ
eurjchem-1706	240	8	shift	shift	NOUN
eurjchem-1706	240	9	of	of	ADP
eurjchem-1706	240	10	λmax	λmax	NOUN
eurjchem-1706	240	11	of	of	ADP
eurjchem-1706	240	12	this	this	DET
eurjchem-1706	240	13	band	band	NOUN
eurjchem-1706	240	14	to	to	ADP
eurjchem-1706	240	15	339	339	NUM
eurjchem-1706	240	16	nm	nm	NOUN
eurjchem-1706	240	17	.	.	PUNCT
eurjchem-1706	241	1	the	the	DET
eurjchem-1706	241	2	theoretical	theoretical	ADJ
eurjchem-1706	241	3	calculations	calculation	NOUN
eurjchem-1706	241	4	of	of	ADP
eurjchem-1706	241	5	the	the	DET
eurjchem-1706	241	6	vertical	vertical	ADJ
eurjchem-1706	241	7	excitation	excitation	NOUN
eurjchem-1706	241	8	in	in	ADP
eurjchem-1706	241	9	ethanol	ethanol	NOUN
eurjchem-1706	241	10	reproduce	reproduce	NOUN
eurjchem-1706	241	11	the	the	DET
eurjchem-1706	241	12	wavelength	wavelength	NOUN
eurjchem-1706	241	13	of	of	ADP
eurjchem-1706	241	14	this	this	DET
eurjchem-1706	241	15	band	band	NOUN
eurjchem-1706	241	16	at	at	ADP
eurjchem-1706	241	17	335.4	335.4	NUM
eurjchem-1706	241	18	nm	nm	NOUN
eurjchem-1706	241	19	(	(	PUNCT
eurjchem-1706	241	20	state	state	NOUN
eurjchem-1706	241	21	i	i	PROPN
eurjchem-1706	241	22	)	)	PUNCT
eurjchem-1706	241	23	,	,	PUNCT
eurjchem-1706	241	24	indicating	indicate	VERB
eurjchem-1706	241	25	that	that	SCONJ
eurjchem-1706	241	26	the	the	DET
eurjchem-1706	241	27	same	same	ADJ
eurjchem-1706	241	28	orbital	orbital	NOUN
eurjchem-1706	241	29	’s	’	NOUN
eurjchem-1706	241	30	are	be	AUX
eurjchem-1706	241	31	involved	involve	VERB
eurjchem-1706	241	32	in	in	ADP
eurjchem-1706	241	33	this	this	DET
eurjchem-1706	241	34	transition	transition	NOUN
eurjchem-1706	241	35	.	.	PUNCT
eurjchem-1706	242	1	it	it	PRON
eurjchem-1706	242	2	is	be	AUX
eurjchem-1706	242	3	also	also	ADV
eurjchem-1706	242	4	clear	clear	ADJ
eurjchem-1706	242	5	that	that	SCONJ
eurjchem-1706	242	6	the	the	DET
eurjchem-1706	242	7	calculated	calculate	VERB
eurjchem-1706	242	8	wave	wave	NOUN
eurjchem-1706	242	9	length	length	NOUN
eurjchem-1706	242	10	is	be	AUX
eurjchem-1706	242	11	lower	low	ADJ
eurjchem-1706	242	12	than	than	ADP
eurjchem-1706	242	13	the	the	DET
eurjchem-1706	242	14	observed	observed	ADJ
eurjchem-1706	242	15	wavelength	wavelength	NOUN
eurjchem-1706	242	16	.	.	PUNCT
eurjchem-1706	243	1	the	the	DET
eurjchem-1706	243	2	second	second	ADJ
eurjchem-1706	243	3	band	band	NOUN
eurjchem-1706	243	4	theoretically	theoretically	ADV
eurjchem-1706	243	5	at	at	ADP
eurjchem-1706	243	6	320.0	320.0	NUM
eurjchem-1706	243	7	nm	nm	NOUN
eurjchem-1706	243	8	(	(	PUNCT
eurjchem-1706	243	9	state	state	NOUN
eurjchem-1706	243	10	ii	ii	PROPN
eurjchem-1706	243	11	)	)	PUNCT
eurjchem-1706	243	12	in	in	ADP
eurjchem-1706	243	13	dioxane	dioxane	NOUN
eurjchem-1706	243	14	,	,	PUNCT
eurjchem-1706	243	15	indicating	indicate	VERB
eurjchem-1706	243	16	that	that	SCONJ
eurjchem-1706	243	17	the	the	DET
eurjchem-1706	243	18	orbital	orbital	NOUN
eurjchem-1706	243	19	’s	’s	PART
eurjchem-1706	243	20	φ198	φ198	PROPN
eurjchem-1706	243	21	and	and	CCONJ
eurjchem-1706	243	22	φ201	φ201	PROPN
eurjchem-1706	243	23	are	be	AUX
eurjchem-1706	243	24	involved	involve	VERB
eurjchem-1706	243	25	in	in	ADP
eurjchem-1706	243	26	this	this	DET
eurjchem-1706	243	27	transition	transition	NOUN
eurjchem-1706	243	28	.	.	PUNCT
eurjchem-1706	244	1	theoretical	theoretical	ADJ
eurjchem-1706	244	2	gas	gas	NOUN
eurjchem-1706	244	3	phase	phase	NOUN
eurjchem-1706	244	4	calculations	calculation	NOUN
eurjchem-1706	244	5	give	give	VERB
eurjchem-1706	244	6	a	a	DET
eurjchem-1706	244	7	wavelength	wavelength	NOUN
eurjchem-1706	244	8	at	at	ADP
eurjchem-1706	244	9	320.8	320.8	NUM
eurjchem-1706	244	10	nm	nm	NOUN
eurjchem-1706	244	11	(	(	PUNCT
eurjchem-1706	244	12	state	state	NOUN
eurjchem-1706	244	13	ii	ii	PROPN
eurjchem-1706	244	14	)	)	PUNCT
eurjchem-1706	244	15	.	.	PUNCT
eurjchem-1706	245	1	this	this	DET
eurjchem-1706	245	2	same	same	ADJ
eurjchem-1706	245	3	band	band	NOUN
eurjchem-1706	245	4	in	in	ADP
eurjchem-1706	245	5	ethanol	ethanol	NOUN
eurjchem-1706	245	6	at	at	ADP
eurjchem-1706	245	7	325.3	325.3	NUM
eurjchem-1706	245	8	nm	nm	NOUN
eurjchem-1706	245	9	(	(	PUNCT
eurjchem-1706	245	10	state	state	NOUN
eurjchem-1706	245	11	ii	ii	PROPN
eurjchem-1706	245	12	)	)	PUNCT
eurjchem-1706	245	13	,	,	PUNCT
eurjchem-1706	245	14	where	where	SCONJ
eurjchem-1706	245	15	the	the	DET
eurjchem-1706	245	16	same	same	ADJ
eurjchem-1706	245	17	orbital	orbital	NOUN
eurjchem-1706	245	18	’s	’s	PART
eurjchem-1706	245	19	are	be	AUX
eurjchem-1706	245	20	involved	involve	VERB
eurjchem-1706	245	21	in	in	ADP
eurjchem-1706	245	22	this	this	DET
eurjchem-1706	245	23	transition	transition	NOUN
eurjchem-1706	245	24	.	.	PUNCT
eurjchem-1706	246	1	the	the	DET
eurjchem-1706	246	2	third	third	ADJ
eurjchem-1706	246	3	band	band	NOUN
eurjchem-1706	246	4	theoretically	theoretically	ADV
eurjchem-1706	246	5	at	at	ADP
eurjchem-1706	246	6	304.2	304.2	NUM
eurjchem-1706	246	7	nm	nm	NOUN
eurjchem-1706	246	8	(	(	PUNCT
eurjchem-1706	246	9	state	state	NOUN
eurjchem-1706	246	10	iii	iii	NOUN
eurjchem-1706	246	11	)	)	PUNCT
eurjchem-1706	246	12	in	in	ADP
eurjchem-1706	246	13	dioxane	dioxane	NOUN
eurjchem-1706	246	14	,	,	PUNCT
eurjchem-1706	246	15	indicating	indicate	VERB
eurjchem-1706	246	16	that	that	SCONJ
eurjchem-1706	246	17	the	the	DET
eurjchem-1706	246	18	orbital	orbital	NOUN
eurjchem-1706	246	19	’s	’s	PART
eurjchem-1706	246	20	φ197	φ197	PROPN
eurjchem-1706	246	21	and	and	CCONJ
eurjchem-1706	246	22	φ200	φ200	PROPN
eurjchem-1706	246	23	are	be	AUX
eurjchem-1706	246	24	involved	involve	VERB
eurjchem-1706	246	25	in	in	ADP
eurjchem-1706	246	26	this	this	DET
eurjchem-1706	246	27	transition	transition	NOUN
eurjchem-1706	246	28	.	.	PUNCT
eurjchem-1706	247	1	theoretical	theoretical	ADJ
eurjchem-1706	247	2	gas	gas	NOUN
eurjchem-1706	247	3	phase	phase	NOUN
eurjchem-1706	247	4	calculations	calculation	NOUN
eurjchem-1706	247	5	give	give	VERB
eurjchem-1706	247	6	a	a	DET
eurjchem-1706	247	7	wavelength	wavelength	NOUN
eurjchem-1706	247	8	at	at	ADP
eurjchem-1706	247	9	303.6	303.6	NUM
eurjchem-1706	247	10	nm	nm	NOUN
eurjchem-1706	247	11	(	(	PUNCT
eurjchem-1706	247	12	state	state	NOUN
eurjchem-1706	247	13	iii	iii	PROPN
eurjchem-1706	247	14	)	)	PUNCT
eurjchem-1706	247	15	,	,	PUNCT
eurjchem-1706	247	16	this	this	DET
eurjchem-1706	247	17	same	same	ADJ
eurjchem-1706	247	18	band	band	NOUN
eurjchem-1706	247	19	at	at	ADP
eurjchem-1706	247	20	303.5	303.5	NUM
eurjchem-1706	247	21	nm	nm	NOUN
eurjchem-1706	247	22	in	in	ADP
eurjchem-1706	247	23	ethanol	ethanol	NOUN
eurjchem-1706	247	24	.	.	PUNCT
eurjchem-1706	248	1	the	the	DET
eurjchem-1706	248	2	fourth	fourth	ADJ
eurjchem-1706	248	3	state	state	NOUN
eurjchem-1706	248	4	(	(	PUNCT
eurjchem-1706	248	5	π	π	PROPN
eurjchem-1706	248	6	-	-	PUNCT
eurjchem-1706	248	7	π*)1	π*)1	NOUN
eurjchem-1706	248	8	,	,	PUNCT
eurjchem-1706	248	9	which	which	PRON
eurjchem-1706	248	10	observed	observe	VERB
eurjchem-1706	248	11	at	at	ADP
eurjchem-1706	248	12	298	298	NUM
eurjchem-1706	248	13	nm	nm	NOUN
eurjchem-1706	248	14	in	in	ADP
eurjchem-1706	248	15	dioxane	dioxane	NOUN
eurjchem-1706	248	16	,	,	PUNCT
eurjchem-1706	248	17	is	be	AUX
eurjchem-1706	248	18	reproduced	reproduce	VERB
eurjchem-1706	248	19	theoretically	theoretically	ADV
eurjchem-1706	248	20	at	at	ADP
eurjchem-1706	248	21	292.1	292.1	NUM
eurjchem-1706	248	22	nm	nm	NOUN
eurjchem-1706	248	23	(	(	PUNCT
eurjchem-1706	248	24	state	state	NOUN
eurjchem-1706	248	25	iv	iv	NUM
eurjchem-1706	248	26	)	)	PUNCT
eurjchem-1706	248	27	,	,	PUNCT
eurjchem-1706	248	28	where	where	SCONJ
eurjchem-1706	248	29	the	the	DET
eurjchem-1706	248	30	calculations	calculation	NOUN
eurjchem-1706	248	31	in	in	ADP
eurjchem-1706	248	32	dioxane	dioxane	NOUN
eurjchem-1706	248	33	indicate	indicate	VERB
eurjchem-1706	248	34	that	that	SCONJ
eurjchem-1706	248	35	the	the	DET
eurjchem-1706	248	36	orbital	orbital	NOUN
eurjchem-1706	248	37	's	's	PART
eurjchem-1706	248	38	φ198	φ198	PROPN
eurjchem-1706	248	39	and	and	CCONJ
eurjchem-1706	248	40	φ202	φ202	PROPN
eurjchem-1706	248	41	are	be	AUX
eurjchem-1706	248	42	involved	involve	VERB
eurjchem-1706	248	43	in	in	ADP
eurjchem-1706	248	44	this	this	DET
eurjchem-1706	248	45	transition	transition	NOUN
eurjchem-1706	248	46	.	.	PUNCT
eurjchem-1706	249	1	gas	gas	NOUN
eurjchem-1706	249	2	phase	phase	NOUN
eurjchem-1706	249	3	calculations	calculation	NOUN
eurjchem-1706	249	4	give	give	VERB
eurjchem-1706	249	5	λmax	λmax	NOUN
eurjchem-1706	249	6	at	at	ADP
eurjchem-1706	249	7	291.8	291.8	NUM
eurjchem-1706	249	8	nm	nm	NOUN
eurjchem-1706	249	9	(	(	PUNCT
eurjchem-1706	249	10	state	state	NOUN
eurjchem-1706	249	11	iv	iv	NUM
eurjchem-1706	249	12	)	)	PUNCT
eurjchem-1706	249	13	.	.	PUNCT
eurjchem-1706	250	1	theoretical	theoretical	ADJ
eurjchem-1706	250	2	calculations	calculation	NOUN
eurjchem-1706	250	3	in	in	ADP
eurjchem-1706	250	4	ethanol	ethanol	NOUN
eurjchem-1706	250	5	show	show	NOUN
eurjchem-1706	250	6	that	that	SCONJ
eurjchem-1706	250	7	,	,	PUNCT
eurjchem-1706	250	8	this	this	DET
eurjchem-1706	250	9	band	band	NOUN
eurjchem-1706	250	10	appears	appear	VERB
eurjchem-1706	250	11	at	at	ADP
eurjchem-1706	250	12	292.3	292.3	NUM
eurjchem-1706	250	13	nm	nm	NOUN
eurjchem-1706	250	14	(	(	PUNCT
eurjchem-1706	250	15	state	state	NOUN
eurjchem-1706	250	16	iv	iv	NUM
eurjchem-1706	250	17	)	)	PUNCT
eurjchem-1706	250	18	,	,	PUNCT
eurjchem-1706	250	19	which	which	PRON
eurjchem-1706	250	20	is	be	AUX
eurjchem-1706	250	21	lower	low	ADJ
eurjchem-1706	250	22	than	than	ADP
eurjchem-1706	250	23	the	the	DET
eurjchem-1706	250	24	experimental	experimental	ADJ
eurjchem-1706	250	25	wavelength	wavelength	NOUN
eurjchem-1706	250	26	.	.	PUNCT
eurjchem-1706	251	1	theoretical	theoretical	ADJ
eurjchem-1706	251	2	gas	gas	NOUN
eurjchem-1706	251	3	phase	phase	NOUN
eurjchem-1706	251	4	wavelength	wavelength	NOUN
eurjchem-1706	251	5	is	be	AUX
eurjchem-1706	251	6	found	find	VERB
eurjchem-1706	251	7	to	to	PART
eurjchem-1706	251	8	be	be	AUX
eurjchem-1706	251	9	lower	low	ADJ
eurjchem-1706	251	10	than	than	ADP
eurjchem-1706	251	11	the	the	DET
eurjchem-1706	251	12	observed	observed	ADJ
eurjchem-1706	251	13	wavelength	wavelength	NOUN
eurjchem-1706	251	14	in	in	ADP
eurjchem-1706	251	15	ethanol	ethanol	NOUN
eurjchem-1706	251	16	.	.	PUNCT
eurjchem-1706	252	1	the	the	DET
eurjchem-1706	252	2	five	five	NUM
eurjchem-1706	252	3	band	band	NOUN
eurjchem-1706	252	4	theoretically	theoretically	ADV
eurjchem-1706	252	5	at	at	ADP
eurjchem-1706	252	6	276.3	276.3	NUM
eurjchem-1706	252	7	nm	nm	NOUN
eurjchem-1706	252	8	(	(	PUNCT
eurjchem-1706	252	9	state	state	NOUN
eurjchem-1706	252	10	v	v	NOUN
eurjchem-1706	252	11	)	)	PUNCT
eurjchem-1706	252	12	in	in	ADP
eurjchem-1706	252	13	dioxane	dioxane	NOUN
eurjchem-1706	252	14	,	,	PUNCT
eurjchem-1706	252	15	indicating	indicate	VERB
eurjchem-1706	252	16	that	that	SCONJ
eurjchem-1706	252	17	the	the	DET
eurjchem-1706	252	18	orbital	orbital	NOUN
eurjchem-1706	252	19	’s	’s	PART
eurjchem-1706	252	20	φ198	φ198	NUM
eurjchem-1706	252	21	and	and	CCONJ
eurjchem-1706	252	22	φ202	φ202	PROPN
eurjchem-1706	252	23	are	be	AUX
eurjchem-1706	252	24	involved	involve	VERB
eurjchem-1706	252	25	in	in	ADP
eurjchem-1706	252	26	this	this	DET
eurjchem-1706	252	27	transition	transition	NOUN
eurjchem-1706	252	28	.	.	PUNCT
eurjchem-1706	253	1	theoretical	theoretical	ADJ
eurjchem-1706	253	2	gas	gas	NOUN
eurjchem-1706	253	3	phase	phase	NOUN
eurjchem-1706	253	4	calculations	calculation	NOUN
eurjchem-1706	253	5	give	give	VERB
eurjchem-1706	253	6	a	a	DET
eurjchem-1706	253	7	wavelength	wavelength	NOUN
eurjchem-1706	253	8	at	at	ADP
eurjchem-1706	253	9	273.2	273.2	NUM
eurjchem-1706	253	10	nm	nm	NOUN
eurjchem-1706	253	11	(	(	PUNCT
eurjchem-1706	253	12	state	state	NOUN
eurjchem-1706	253	13	v	v	NOUN
eurjchem-1706	253	14	)	)	PUNCT
eurjchem-1706	253	15	.	.	PUNCT
eurjchem-1706	254	1	this	this	DET
eurjchem-1706	254	2	same	same	ADJ
eurjchem-1706	254	3	band	band	NOUN
eurjchem-1706	254	4	in	in	ADP
eurjchem-1706	254	5	ethanol	ethanol	NOUN
eurjchem-1706	254	6	at	at	ADP
eurjchem-1706	254	7	274.1	274.1	NUM
eurjchem-1706	254	8	nm	nm	NOUN
eurjchem-1706	254	9	(	(	PUNCT
eurjchem-1706	254	10	state	state	NOUN
eurjchem-1706	254	11	v	v	NOUN
eurjchem-1706	254	12	)	)	PUNCT
eurjchem-1706	254	13	,	,	PUNCT
eurjchem-1706	254	14	where	where	SCONJ
eurjchem-1706	254	15	the	the	DET
eurjchem-1706	254	16	same	same	ADJ
eurjchem-1706	254	17	orbital	orbital	NOUN
eurjchem-1706	254	18	’s	’s	PART
eurjchem-1706	254	19	are	be	AUX
eurjchem-1706	254	20	involved	involve	VERB
eurjchem-1706	254	21	in	in	ADP
eurjchem-1706	254	22	this	this	DET
eurjchem-1706	254	23	transition	transition	NOUN
eurjchem-1706	254	24	.	.	PUNCT
eurjchem-1706	255	1	the	the	DET
eurjchem-1706	255	2	seven	seven	NUM
eurjchem-1706	255	3	orbital	orbital	NOUN
eurjchem-1706	255	4	’s	’s	PART
eurjchem-1706	255	5	φ196	φ196	PROPN
eurjchem-1706	255	6	,	,	PUNCT
eurjchem-1706	255	7	φ197	φ197	PROPN
eurjchem-1706	255	8	,	,	PUNCT
eurjchem-1706	255	9	φ198	φ198	NUM
eurjchem-1706	255	10	,	,	PUNCT
eurjchem-1706	255	11	φ199	φ199	NUM
eurjchem-1706	255	12	,	,	PUNCT
eurjchem-1706	255	13	φ200	φ200	NUM
eurjchem-1706	255	14	,	,	PUNCT
eurjchem-1706	255	15	φ201	φ201	NUM
eurjchem-1706	255	16	,	,	PUNCT
eurjchem-1706	255	17	and	and	CCONJ
eurjchem-1706	255	18	φ202	φ202	PROPN
eurjchem-1706	255	19	,	,	PUNCT
eurjchem-1706	255	20	respecttively	respecttively	ADV
eurjchem-1706	255	21	,	,	PUNCT
eurjchem-1706	255	22	involved	involve	VERB
eurjchem-1706	255	23	in	in	ADP
eurjchem-1706	255	24	the	the	DET
eurjchem-1706	255	25	theoretical	theoretical	ADJ
eurjchem-1706	255	26	transitions	transition	NOUN
eurjchem-1706	255	27	of	of	ADP
eurjchem-1706	255	28	compound	compound	NOUN
eurjchem-1706	255	29	2	2	NUM
eurjchem-1706	255	30	,	,	PUNCT
eurjchem-1706	255	31	are	be	AUX
eurjchem-1706	255	32	shown	show	VERB
eurjchem-1706	255	33	in	in	ADP
eurjchem-1706	255	34	figure	figure	NOUN
eurjchem-1706	255	35	s2	s2	PROPN
eurjchem-1706	255	36	.	.	PUNCT
eurjchem-1706	256	1	the	the	DET
eurjchem-1706	256	2	first	first	ADJ
eurjchem-1706	256	3	band	band	NOUN
eurjchem-1706	256	4	which	which	PRON
eurjchem-1706	256	5	involves	involve	VERB
eurjchem-1706	256	6	φ196	φ196	PROPN
eurjchem-1706	256	7	and	and	CCONJ
eurjchem-1706	256	8	φ199	φ199	PROPN
eurjchem-1706	256	9	has	have	VERB
eurjchem-1706	256	10	electron	electron	NOUN
eurjchem-1706	256	11	density	density	NOUN
eurjchem-1706	256	12	delocalization	delocalization	NOUN
eurjchem-1706	256	13	,	,	PUNCT
eurjchem-1706	256	14	while	while	SCONJ
eurjchem-1706	256	15	orbital	orbital	ADJ
eurjchem-1706	256	16	’s	’s	ADV
eurjchem-1706	256	17	φ197	φ197	PROPN
eurjchem-1706	256	18	,	,	PUNCT
eurjchem-1706	256	19	φ198	φ198	NUM
eurjchem-1706	256	20	,	,	PUNCT
eurjchem-1706	256	21	φ200	φ200	NUM
eurjchem-1706	256	22	,	,	PUNCT
eurjchem-1706	256	23	φ201	φ201	NUM
eurjchem-1706	256	24	,	,	PUNCT
eurjchem-1706	256	25	and	and	CCONJ
eurjchem-1706	256	26	φ202	φ202	PROPN
eurjchem-1706	256	27	have	have	VERB
eurjchem-1706	256	28	a	a	DET
eurjchem-1706	256	29	charge	charge	NOUN
eurjchem-1706	256	30	transfer	transfer	NOUN
eurjchem-1706	256	31	ct	ct	NUM
eurjchem-1706	256	32	character	character	NOUN
eurjchem-1706	256	33	.	.	PUNCT
eurjchem-1706	257	1	the	the	DET
eurjchem-1706	257	2	results	result	NOUN
eurjchem-1706	257	3	of	of	ADP
eurjchem-1706	257	4	nbo	nbo	NOUN
eurjchem-1706	257	5	analysis	analysis	NOUN
eurjchem-1706	257	6	of	of	ADP
eurjchem-1706	257	7	compound	compound	NOUN
eurjchem-1706	257	8	2	2	NUM
eurjchem-1706	257	9	tabulated	tabulate	VERB
eurjchem-1706	257	10	in	in	ADP
eurjchem-1706	257	11	table	table	NOUN
eurjchem-1706	257	12	5	5	NUM
eurjchem-1706	257	13	indicate	indicate	VERB
eurjchem-1706	257	14	that	that	SCONJ
eurjchem-1706	257	15	there	there	PRON
eurjchem-1706	257	16	is	be	VERB
eurjchem-1706	257	17	a	a	DET
eurjchem-1706	257	18	strong	strong	ADJ
eurjchem-1706	257	19	hyper	hyper	ADJ
eurjchem-1706	257	20	conjugative	conjugative	ADJ
eurjchem-1706	257	21	interactions	interaction	NOUN
eurjchem-1706	257	22	lp(1	lp(1	NOUN
eurjchem-1706	257	23	)	)	PUNCT
eurjchem-1706	257	24	c3	c3	NOUN
eurjchem-1706	257	25	→	→	SYM
eurjchem-1706	257	26	π*c1	π*c1	PROPN
eurjchem-1706	257	27	-	-	PUNCT
eurjchem-1706	257	28	n4	n4	PROPN
eurjchem-1706	257	29	,	,	PUNCT
eurjchem-1706	257	30	π*c58	π*c58	NOUN
eurjchem-1706	257	31	-	-	PUNCT
eurjchem-1706	257	32	c60→	c60→	NOUN
eurjchem-1706	257	33	π*c59c61	π*c59c61	NOUN
eurjchem-1706	257	34	,	,	PUNCT
eurjchem-1706	257	35	π*c17	π*c17	PROPN
eurjchem-1706	257	36	-	-	PUNCT
eurjchem-1706	257	37	n18	n18	NOUN
eurjchem-1706	257	38	→	→	PUNCT
eurjchem-1706	257	39	π*c31	π*c31	ADV
eurjchem-1706	257	40	-	-	PUNCT
eurjchem-1706	257	41	c32	c32	NOUN
eurjchem-1706	257	42	,	,	PUNCT
eurjchem-1706	257	43	lp(1	lp(1	PROPN
eurjchem-1706	257	44	)	)	PUNCT
eurjchem-1706	257	45	n19	n19	PROPN
eurjchem-1706	257	46	→	→	SYM
eurjchem-1706	257	47	π*c20	π*c20	PROPN
eurjchem-1706	257	48	-	-	PUNCT
eurjchem-1706	257	49	c22	c22	NOUN
eurjchem-1706	257	50	,	,	PUNCT
eurjchem-1706	257	51	2018	2018	NUM
eurjchem-1706	257	52	–	–	PUNCT
eurjchem-1706	257	53	european	european	ADJ
eurjchem-1706	257	54	journal	journal	NOUN
eurjchem-1706	257	55	of	of	ADP
eurjchem-1706	257	56	chemistry	chemistry	NOUN
eurjchem-1706	257	57	–	–	PUNCT
eurjchem-1706	257	58	cc	cc	NOUN
eurjchem-1706	257	59	by	by	ADP
eurjchem-1706	257	60	nc	nc	PROPN
eurjchem-1706	257	61	–	–	PUNCT
eurjchem-1706	257	62	doi	doi	PROPN
eurjchem-1706	257	63	:	:	PUNCT
eurjchem-1706	257	64	10.5155	10.5155	NUM
eurjchem-1706	257	65	/	/	SYM
eurjchem-1706	257	66	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	257	67	-	-	PUNCT
eurjchem-1706	257	68	302.1706	302.1706	NUM
eurjchem-1706	257	69	296	296	NUM
eurjchem-1706	257	70	shimaa	shimaa	NOUN
eurjchem-1706	257	71	abdel	abdel	PROPN
eurjchem-1706	257	72	halim	halim	PROPN
eurjchem-1706	257	73	/	/	SYM
eurjchem-1706	257	74	european	european	PROPN
eurjchem-1706	257	75	journal	journal	PROPN
eurjchem-1706	257	76	of	of	ADP
eurjchem-1706	257	77	chemistry	chemistry	NOUN
eurjchem-1706	257	78	9	9	NUM
eurjchem-1706	257	79	(	(	PUNCT
eurjchem-1706	257	80	4	4	NUM
eurjchem-1706	257	81	)	)	PUNCT
eurjchem-1706	257	82	(	(	PUNCT
eurjchem-1706	257	83	2018	2018	NUM
eurjchem-1706	257	84	)	)	PUNCT
eurjchem-1706	257	85	287	287	NUM
eurjchem-1706	257	86	-	-	SYM
eurjchem-1706	257	87	302	302	NUM
eurjchem-1706	257	88	compound	compound	NOUN
eurjchem-1706	257	89	1	1	NUM
eurjchem-1706	257	90	compound	compound	NOUN
eurjchem-1706	257	91	2	2	NUM
eurjchem-1706	257	92	compound	compound	NOUN
eurjchem-1706	257	93	3	3	NUM
eurjchem-1706	257	94	compound	compound	NOUN
eurjchem-1706	257	95	4	4	NUM
eurjchem-1706	257	96	compound	compound	NOUN
eurjchem-1706	257	97	5	5	NUM
eurjchem-1706	257	98	figure	figure	NOUN
eurjchem-1706	257	99	7	7	NUM
eurjchem-1706	257	100	.	.	PUNCT
eurjchem-1706	257	101	homos	homos	PROPN
eurjchem-1706	257	102	,	,	PUNCT
eurjchem-1706	257	103	lumos	lumos	PROPN
eurjchem-1706	257	104	and	and	CCONJ
eurjchem-1706	257	105	density	density	NOUN
eurjchem-1706	257	106	of	of	ADP
eurjchem-1706	257	107	states	state	NOUN
eurjchem-1706	257	108	(	(	PUNCT
eurjchem-1706	257	109	dos	do	NOUN
eurjchem-1706	257	110	)	)	PUNCT
eurjchem-1706	257	111	of	of	ADP
eurjchem-1706	257	112	the	the	DET
eurjchem-1706	257	113	studied	study	VERB
eurjchem-1706	257	114	compounds	compound	NOUN
eurjchem-1706	257	115	1	1	NUM
eurjchem-1706	257	116	-	-	SYM
eurjchem-1706	257	117	5	5	NUM
eurjchem-1706	257	118	at	at	ADP
eurjchem-1706	257	119	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	257	120	-	-	NOUN
eurjchem-1706	257	121	311g(d	311g(d	NUM
eurjchem-1706	257	122	,	,	PUNCT
eurjchem-1706	257	123	p	p	NOUN
eurjchem-1706	257	124	)	)	PUNCT
eurjchem-1706	257	125	with	with	ADP
eurjchem-1706	257	126	vertical	vertical	ADJ
eurjchem-1706	257	127	fermi	fermi	NOUN
eurjchem-1706	257	128	levels	level	NOUN
eurjchem-1706	257	129	.	.	PUNCT
eurjchem-1706	258	1	lp(2	lp(2	NOUN
eurjchem-1706	258	2	)	)	PUNCT
eurjchem-1706	258	3	o92	o92	NOUN
eurjchem-1706	258	4	→	→	SYM
eurjchem-1706	258	5	π*c83	π*c83	NOUN
eurjchem-1706	258	6	-	-	PUNCT
eurjchem-1706	258	7	c87	c87	NOUN
eurjchem-1706	258	8	,	,	PUNCT
eurjchem-1706	258	9	and	and	CCONJ
eurjchem-1706	258	10	lp(2	lp(2	NOUN
eurjchem-1706	258	11	)	)	PUNCT
eurjchem-1706	258	12	o7	o7	PROPN
eurjchem-1706	258	13	→	→	SYM
eurjchem-1706	258	14	σ*c2	σ*c2	PROPN
eurjchem-1706	258	15	-	-	PUNCT
eurjchem-1706	258	16	c16	c16	NOUN
eurjchem-1706	258	17	,	,	PUNCT
eurjchem-1706	258	18	for	for	ADP
eurjchem-1706	258	19	compound	compound	NOUN
eurjchem-1706	258	20	2	2	NUM
eurjchem-1706	258	21	is	be	AUX
eurjchem-1706	258	22	305.54	305.54	NUM
eurjchem-1706	258	23	,	,	PUNCT
eurjchem-1706	258	24	245.71	245.71	NUM
eurjchem-1706	258	25	,	,	PUNCT
eurjchem-1706	258	26	176.14	176.14	NUM
eurjchem-1706	258	27	,	,	PUNCT
eurjchem-1706	258	28	35.39	35.39	NUM
eurjchem-1706	258	29	,	,	PUNCT
eurjchem-1706	258	30	31.07	31.07	NUM
eurjchem-1706	258	31	and	and	CCONJ
eurjchem-1706	258	32	24.23	24.23	NUM
eurjchem-1706	258	33	kcal	kcal	NOUN
eurjchem-1706	258	34	/	/	SYM
eurjchem-1706	258	35	mol	mol	PROPN
eurjchem-1706	258	36	,	,	PUNCT
eurjchem-1706	258	37	respectively	respectively	ADV
eurjchem-1706	258	38	.	.	PUNCT
eurjchem-1706	259	1	nbo	nbo	NOUN
eurjchem-1706	259	2	analysis	analysis	NOUN
eurjchem-1706	259	3	of	of	ADP
eurjchem-1706	259	4	the	the	DET
eurjchem-1706	259	5	p	p	ADJ
eurjchem-1706	259	6	-	-	PUNCT
eurjchem-1706	259	7	och3	och3	ADJ
eurjchem-1706	259	8	derivative	derivative	ADJ
eurjchem-1706	259	9	table	table	NOUN
eurjchem-1706	259	10	5	5	NUM
eurjchem-1706	259	11	indicates	indicate	VERB
eurjchem-1706	259	12	that	that	SCONJ
eurjchem-1706	259	13	it	it	PRON
eurjchem-1706	259	14	retained	retain	VERB
eurjchem-1706	259	15	the	the	DET
eurjchem-1706	259	16	extended	extended	ADJ
eurjchem-1706	259	17	conjugation	conjugation	NOUN
eurjchem-1706	259	18	of	of	ADP
eurjchem-1706	259	19	compound	compound	NOUN
eurjchem-1706	259	20	1	1	NUM
eurjchem-1706	259	21	as	as	SCONJ
eurjchem-1706	259	22	revealed	reveal	VERB
eurjchem-1706	259	23	by	by	ADP
eurjchem-1706	259	24	the	the	DET
eurjchem-1706	259	25	interaction	interaction	NOUN
eurjchem-1706	259	26	of	of	ADP
eurjchem-1706	259	27	c	c	PROPN
eurjchem-1706	259	28	–	–	PUNCT
eurjchem-1706	259	29	n	n	PRON
eurjchem-1706	259	30	nbos	nbo	NOUN
eurjchem-1706	259	31	with	with	ADP
eurjchem-1706	259	32	those	those	PRON
eurjchem-1706	259	33	of	of	ADP
eurjchem-1706	259	34	pyrazole	pyrazole	NOUN
eurjchem-1706	259	35	ring	ring	NOUN
eurjchem-1706	259	36	.	.	PUNCT
eurjchem-1706	260	1	furthermore	furthermore	ADV
eurjchem-1706	260	2	,	,	PUNCT
eurjchem-1706	260	3	the	the	DET
eurjchem-1706	260	4	interaction	interaction	NOUN
eurjchem-1706	260	5	of	of	ADP
eurjchem-1706	260	6	the	the	DET
eurjchem-1706	260	7	oxygen	oxygen	NOUN
eurjchem-1706	260	8	lone	lone	ADJ
eurjchem-1706	260	9	orbital	orbital	NOUN
eurjchem-1706	260	10	’s	’s	NOUN
eurjchem-1706	260	11	with	with	ADP
eurjchem-1706	260	12	the	the	DET
eurjchem-1706	260	13	c2	c2	PROPN
eurjchem-1706	260	14	–	–	PUNCT
eurjchem-1706	260	15	o7	o7	PROPN
eurjchem-1706	260	16	,	,	PUNCT
eurjchem-1706	260	17	c1	c1	PROPN
eurjchem-1706	260	18	–	–	PUNCT
eurjchem-1706	260	19	c57	c57	NOUN
eurjchem-1706	260	20	and	and	CCONJ
eurjchem-1706	260	21	c3	c3	PROPN
eurjchem-1706	260	22	–	–	PUNCT
eurjchem-1706	260	23	c16	c16	PROPN
eurjchem-1706	260	24	π	π	PROPN
eurjchem-1706	260	25	*	*	PUNCT
eurjchem-1706	260	26	orbital	orbital	ADJ
eurjchem-1706	260	27	and	and	CCONJ
eurjchem-1706	260	28	σ*c2	σ*c2	NOUN
eurjchem-1706	260	29	–	–	PUNCT
eurjchem-1706	260	30	c16	c16	PROPN
eurjchem-1706	260	31	is	be	AUX
eurjchem-1706	260	32	marked	mark	VERB
eurjchem-1706	260	33	.	.	PUNCT
eurjchem-1706	261	1	the	the	DET
eurjchem-1706	261	2	population	population	NOUN
eurjchem-1706	261	3	of	of	ADP
eurjchem-1706	261	4	the	the	DET
eurjchem-1706	261	5	nbo	nbo	PROPN
eurjchem-1706	261	6	c58	c58	PROPN
eurjchem-1706	261	7	–	–	PUNCT
eurjchem-1706	261	8	c60	c60	NOUN
eurjchem-1706	261	9	,	,	PUNCT
eurjchem-1706	261	10	c31	c31	NOUN
eurjchem-1706	261	11	–	–	PUNCT
eurjchem-1706	261	12	c32	c32	NOUN
eurjchem-1706	261	13	,	,	PUNCT
eurjchem-1706	261	14	and	and	CCONJ
eurjchem-1706	261	15	lp(1	lp(1	PROPN
eurjchem-1706	261	16	)	)	PUNCT
eurjchem-1706	261	17	c3	c3	NOUN
eurjchem-1706	261	18	reflecting	reflect	VERB
eurjchem-1706	261	19	a	a	DET
eurjchem-1706	261	20	charge	charge	NOUN
eurjchem-1706	261	21	transfer	transfer	NOUN
eurjchem-1706	261	22	away	away	ADV
eurjchem-1706	261	23	from	from	ADP
eurjchem-1706	261	24	bis	bis	ADJ
eurjchem-1706	261	25	-	-	ADJ
eurjchem-1706	261	26	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	261	27	/	/	SYM
eurjchem-1706	261	28	pyrazole	pyrazole	NOUN
eurjchem-1706	261	29	ring	ring	NOUN
eurjchem-1706	261	30	.	.	PUNCT
eurjchem-1706	262	1	this	this	PRON
eurjchem-1706	262	2	is	be	AUX
eurjchem-1706	262	3	also	also	ADV
eurjchem-1706	262	4	evident	evident	ADJ
eurjchem-1706	262	5	in	in	ADP
eurjchem-1706	262	6	the	the	DET
eurjchem-1706	262	7	case	case	NOUN
eurjchem-1706	262	8	of	of	ADP
eurjchem-1706	262	9	the	the	DET
eurjchem-1706	262	10	population	population	NOUN
eurjchem-1706	262	11	of	of	ADP
eurjchem-1706	262	12	the	the	DET
eurjchem-1706	262	13	nitrogen	nitrogen	NOUN
eurjchem-1706	262	14	lone	lone	ADJ
eurjchem-1706	262	15	orbital	orbital	ADJ
eurjchem-1706	262	16	lp(1	lp(1	PROPN
eurjchem-1706	262	17	)	)	PUNCT
eurjchem-1706	262	18	n19	n19	PROPN
eurjchem-1706	262	19	.	.	PUNCT
eurjchem-1706	262	20	3.9	3.9	NUM
eurjchem-1706	262	21	.	.	PUNCT
eurjchem-1706	263	1	electronic	electronic	ADJ
eurjchem-1706	263	2	absorption	absorption	NOUN
eurjchem-1706	263	3	spectra	spectra	NOUN
eurjchem-1706	263	4	of	of	ADP
eurjchem-1706	263	5	compound	compound	NOUN
eurjchem-1706	263	6	3	3	NUM
eurjchem-1706	263	7	to	to	PART
eurjchem-1706	263	8	complete	complete	VERB
eurjchem-1706	263	9	our	our	PRON
eurjchem-1706	263	10	investigation	investigation	NOUN
eurjchem-1706	263	11	of	of	ADP
eurjchem-1706	263	12	substituent	substituent	NOUN
eurjchem-1706	263	13	effect	effect	NOUN
eurjchem-1706	263	14	on	on	ADP
eurjchem-1706	263	15	the	the	DET
eurjchem-1706	263	16	electronic	electronic	ADJ
eurjchem-1706	263	17	structure	structure	NOUN
eurjchem-1706	263	18	and	and	CCONJ
eurjchem-1706	263	19	spectra	spectra	NOUN
eurjchem-1706	263	20	of	of	ADP
eurjchem-1706	263	21	compound	compound	NOUN
eurjchem-1706	263	22	1	1	NUM
eurjchem-1706	264	1	,	,	PUNCT
eurjchem-1706	264	2	we	we	PRON
eurjchem-1706	264	3	introduce	introduce	VERB
eurjchem-1706	264	4	two	two	NUM
eurjchem-1706	264	5	f	f	NOUN
eurjchem-1706	264	6	-	-	PUNCT
eurjchem-1706	264	7	groups	group	NOUN
eurjchem-1706	264	8	in	in	ADP
eurjchem-1706	264	9	position	position	NOUN
eurjchem-1706	264	10	two	two	NUM
eurjchem-1706	264	11	x	x	NOUN
eurjchem-1706	264	12	in	in	ADP
eurjchem-1706	264	13	two	two	NUM
eurjchem-1706	264	14	ph	ph	NOUN
eurjchem-1706	264	15	-	-	PUNCT
eurjchem-1706	264	16	x	x	NOUN
eurjchem-1706	264	17	of	of	ADP
eurjchem-1706	264	18	compound	compound	NOUN
eurjchem-1706	264	19	1	1	NUM
eurjchem-1706	264	20	gives	give	VERB
eurjchem-1706	264	21	compound	compound	NOUN
eurjchem-1706	264	22	3	3	NUM
eurjchem-1706	264	23	.	.	PUNCT
eurjchem-1706	265	1	the	the	DET
eurjchem-1706	265	2	experimental	experimental	ADJ
eurjchem-1706	265	3	and	and	CCONJ
eurjchem-1706	265	4	theoretical	theoretical	ADJ
eurjchem-1706	265	5	electronic	electronic	ADJ
eurjchem-1706	265	6	absorption	absorption	NOUN
eurjchem-1706	265	7	spectra	spectra	NOUN
eurjchem-1706	265	8	of	of	ADP
eurjchem-1706	265	9	compound	compound	NOUN
eurjchem-1706	265	10	3	3	NUM
eurjchem-1706	265	11	in	in	ADP
eurjchem-1706	265	12	dioxane	dioxane	NOUN
eurjchem-1706	265	13	and	and	CCONJ
eurjchem-1706	265	14	ethanol	ethanol	NOUN
eurjchem-1706	265	15	are	be	AUX
eurjchem-1706	265	16	shown	show	VERB
eurjchem-1706	265	17	in	in	ADP
eurjchem-1706	265	18	figure	figure	NOUN
eurjchem-1706	265	19	11	11	NUM
eurjchem-1706	265	20	and	and	CCONJ
eurjchem-1706	265	21	table	table	NOUN
eurjchem-1706	265	22	s3	s3	PROPN
eurjchem-1706	265	23	.	.	PUNCT
eurjchem-1706	266	1	the	the	DET
eurjchem-1706	266	2	experimental	experimental	ADJ
eurjchem-1706	266	3	spectrum	spectrum	NOUN
eurjchem-1706	266	4	in	in	ADP
eurjchem-1706	266	5	dioxane	dioxane	NOUN
eurjchem-1706	266	6	is	be	AUX
eurjchem-1706	266	7	composed	compose	VERB
eurjchem-1706	266	8	of	of	ADP
eurjchem-1706	266	9	two	two	NUM
eurjchem-1706	266	10	bands	band	NOUN
eurjchem-1706	266	11	at	at	ADP
eurjchem-1706	266	12	348	348	NUM
eurjchem-1706	266	13	and	and	CCONJ
eurjchem-1706	266	14	297	297	NUM
eurjchem-1706	266	15	nm	nm	NOUN
eurjchem-1706	266	16	.	.	PUNCT
eurjchem-1706	267	1	the	the	DET
eurjchem-1706	267	2	change	change	NOUN
eurjchem-1706	267	3	of	of	ADP
eurjchem-1706	267	4	solvent	solvent	ADJ
eurjchem-1706	267	5	polarity	polarity	NOUN
eurjchem-1706	267	6	from	from	ADP
eurjchem-1706	267	7	dioxane	dioxane	NOUN
eurjchem-1706	267	8	to	to	ADP
eurjchem-1706	267	9	ethanol	ethanol	NOUN
eurjchem-1706	267	10	results	result	NOUN
eurjchem-1706	267	11	in	in	ADP
eurjchem-1706	267	12	a	a	DET
eurjchem-1706	267	13	blue	blue	ADJ
eurjchem-1706	267	14	shift	shift	NOUN
eurjchem-1706	267	15	of	of	ADP
eurjchem-1706	267	16	the	the	DET
eurjchem-1706	267	17	two	two	NUM
eurjchem-1706	267	18	bands	band	NOUN
eurjchem-1706	267	19	,	,	PUNCT
eurjchem-1706	267	20	where	where	SCONJ
eurjchem-1706	267	21	the	the	DET
eurjchem-1706	267	22	first	first	ADJ
eurjchem-1706	267	23	band	band	NOUN
eurjchem-1706	267	24	is	be	AUX
eurjchem-1706	267	25	shifted	shift	VERB
eurjchem-1706	267	26	to	to	ADP
eurjchem-1706	267	27	344	344	NUM
eurjchem-1706	267	28	nm	nm	NOUN
eurjchem-1706	267	29	,	,	PUNCT
eurjchem-1706	267	30	and	and	CCONJ
eurjchem-1706	267	31	the	the	DET
eurjchem-1706	267	32	second	second	ADJ
eurjchem-1706	267	33	band	band	NOUN
eurjchem-1706	267	34	is	be	AUX
eurjchem-1706	267	35	shifted	shift	VERB
eurjchem-1706	267	36	to	to	ADP
eurjchem-1706	267	37	293	293	NUM
eurjchem-1706	267	38	nm	nm	NOUN
eurjchem-1706	267	39	,	,	PUNCT
eurjchem-1706	267	40	respectively	respectively	ADV
eurjchem-1706	267	41	.	.	PUNCT
eurjchem-1706	268	1	2018	2018	NUM
eurjchem-1706	268	2	–	–	PUNCT
eurjchem-1706	268	3	european	european	ADJ
eurjchem-1706	268	4	journal	journal	NOUN
eurjchem-1706	268	5	of	of	ADP
eurjchem-1706	268	6	chemistry	chemistry	NOUN
eurjchem-1706	268	7	–	–	PUNCT
eurjchem-1706	268	8	cc	cc	NOUN
eurjchem-1706	268	9	by	by	ADP
eurjchem-1706	268	10	nc	nc	PROPN
eurjchem-1706	268	11	–	–	PUNCT
eurjchem-1706	268	12	doi	doi	PROPN
eurjchem-1706	268	13	:	:	PUNCT
eurjchem-1706	268	14	10.5155	10.5155	NUM
eurjchem-1706	268	15	/	/	SYM
eurjchem-1706	268	16	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	268	17	-	-	PUNCT
eurjchem-1706	268	18	302.1706	302.1706	NUM
eurjchem-1706	268	19	shimaa	shimaa	NOUN
eurjchem-1706	268	20	abdel	abdel	PROPN
eurjchem-1706	268	21	halim	halim	PROPN
eurjchem-1706	268	22	/	/	SYM
eurjchem-1706	268	23	european	european	PROPN
eurjchem-1706	268	24	journal	journal	PROPN
eurjchem-1706	268	25	of	of	ADP
eurjchem-1706	268	26	chemistry	chemistry	NOUN
eurjchem-1706	268	27	9	9	NUM
eurjchem-1706	268	28	(	(	PUNCT
eurjchem-1706	268	29	4	4	NUM
eurjchem-1706	268	30	)	)	PUNCT
eurjchem-1706	268	31	(	(	PUNCT
eurjchem-1706	268	32	2018	2018	NUM
eurjchem-1706	268	33	)	)	PUNCT
eurjchem-1706	268	34	287	287	NUM
eurjchem-1706	268	35	-	-	SYM
eurjchem-1706	268	36	302	302	NUM
eurjchem-1706	268	37	297	297	NUM
eurjchem-1706	268	38	compound	compound	NOUN
eurjchem-1706	268	39	1	1	NUM
eurjchem-1706	268	40	compound	compound	NOUN
eurjchem-1706	268	41	2	2	NUM
eurjchem-1706	268	42	compound	compound	NOUN
eurjchem-1706	268	43	3	3	NUM
eurjchem-1706	268	44	compound	compound	NOUN
eurjchem-1706	268	45	4	4	NUM
eurjchem-1706	268	46	compound	compound	NOUN
eurjchem-1706	268	47	5	5	NUM
eurjchem-1706	268	48	figure	figure	NOUN
eurjchem-1706	268	49	8	8	NUM
eurjchem-1706	268	50	.	.	PUNCT
eurjchem-1706	269	1	3d	3d	PROPN
eurjchem-1706	269	2	mep	mep	PROPN
eurjchem-1706	269	3	of	of	ADP
eurjchem-1706	269	4	the	the	DET
eurjchem-1706	269	5	studied	study	VERB
eurjchem-1706	269	6	compounds	compound	NOUN
eurjchem-1706	269	7	1	1	NUM
eurjchem-1706	269	8	-	-	SYM
eurjchem-1706	269	9	5	5	NUM
eurjchem-1706	269	10	at	at	ADP
eurjchem-1706	269	11	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	269	12	-	-	NOUN
eurjchem-1706	269	13	311g(d	311g(d	NUM
eurjchem-1706	269	14	,	,	PUNCT
eurjchem-1706	269	15	p	p	NOUN
eurjchem-1706	269	16	)	)	PUNCT
eurjchem-1706	269	17	.	.	PUNCT
eurjchem-1706	270	1	the	the	DET
eurjchem-1706	270	2	color	color	NOUN
eurjchem-1706	270	3	scheme	scheme	NOUN
eurjchem-1706	270	4	for	for	ADP
eurjchem-1706	270	5	the	the	DET
eurjchem-1706	270	6	mep	mep	PROPN
eurjchem-1706	270	7	surface	surface	NOUN
eurjchem-1706	270	8	is	be	AUX
eurjchem-1706	270	9	as	as	SCONJ
eurjchem-1706	270	10	follows	follow	VERB
eurjchem-1706	270	11	:	:	PUNCT
eurjchem-1706	270	12	red	red	ADJ
eurjchem-1706	270	13	for	for	ADP
eurjchem-1706	270	14	electron	electron	NOUN
eurjchem-1706	270	15	rich	rich	ADJ
eurjchem-1706	270	16	,	,	PUNCT
eurjchem-1706	270	17	(	(	PUNCT
eurjchem-1706	270	18	partially	partially	ADV
eurjchem-1706	270	19	negative	negative	ADJ
eurjchem-1706	270	20	charge	charge	NOUN
eurjchem-1706	270	21	)	)	PUNCT
eurjchem-1706	270	22	;	;	PUNCT
eurjchem-1706	270	23	blue	blue	ADJ
eurjchem-1706	270	24	for	for	ADP
eurjchem-1706	270	25	electron	electron	NOUN
eurjchem-1706	270	26	deficient	deficient	ADJ
eurjchem-1706	270	27	,	,	PUNCT
eurjchem-1706	270	28	(	(	PUNCT
eurjchem-1706	270	29	partially	partially	ADV
eurjchem-1706	270	30	positive	positive	ADJ
eurjchem-1706	270	31	charge	charge	NOUN
eurjchem-1706	270	32	)	)	PUNCT
eurjchem-1706	270	33	;	;	PUNCT
eurjchem-1706	270	34	light	light	ADJ
eurjchem-1706	270	35	blue	blue	NOUN
eurjchem-1706	270	36	for	for	ADP
eurjchem-1706	270	37	(	(	PUNCT
eurjchem-1706	270	38	slightly	slightly	ADV
eurjchem-1706	270	39	electron	electron	NOUN
eurjchem-1706	270	40	deficient	deficient	ADJ
eurjchem-1706	270	41	region	region	NOUN
eurjchem-1706	270	42	)	)	PUNCT
eurjchem-1706	270	43	;	;	PUNCT
eurjchem-1706	270	44	yellow	yellow	VERB
eurjchem-1706	270	45	for	for	ADP
eurjchem-1706	270	46	(	(	PUNCT
eurjchem-1706	270	47	slightly	slightly	ADV
eurjchem-1706	270	48	electron	electron	VERB
eurjchem-1706	270	49	rich	rich	ADJ
eurjchem-1706	270	50	region	region	NOUN
eurjchem-1706	270	51	)	)	PUNCT
eurjchem-1706	270	52	;	;	PUNCT
eurjchem-1706	270	53	green	green	ADJ
eurjchem-1706	270	54	for	for	ADP
eurjchem-1706	270	55	neutral	neutral	ADJ
eurjchem-1706	270	56	(	(	PUNCT
eurjchem-1706	270	57	zero	zero	NUM
eurjchem-1706	270	58	potential	potential	NOUN
eurjchem-1706	270	59	)	)	PUNCT
eurjchem-1706	270	60	respectively	respectively	ADV
eurjchem-1706	270	61	.	.	PUNCT
eurjchem-1706	271	1	potential	potential	ADJ
eurjchem-1706	271	2	increases	increase	NOUN
eurjchem-1706	271	3	in	in	ADP
eurjchem-1706	271	4	the	the	DET
eurjchem-1706	271	5	following	follow	VERB
eurjchem-1706	271	6	order	order	NOUN
eurjchem-1706	271	7	:	:	PUNCT
eurjchem-1706	271	8	red	red	ADJ
eurjchem-1706	271	9	<	<	X
eurjchem-1706	271	10	orange	orange	PROPN
eurjchem-1706	271	11	<	<	X
eurjchem-1706	271	12	yellow	yellow	ADJ
eurjchem-1706	271	13	<	<	X
eurjchem-1706	271	14	green	green	ADJ
eurjchem-1706	271	15	<	<	X
eurjchem-1706	271	16	blue	blue	PROPN
eurjchem-1706	272	1	[	[	X
eurjchem-1706	272	2	49,50	49,50	X
eurjchem-1706	272	3	]	]	X
eurjchem-1706	272	4	.	.	PUNCT
eurjchem-1706	273	1	furthermore	furthermore	ADV
eurjchem-1706	273	2	,	,	PUNCT
eurjchem-1706	273	3	increasing	increase	VERB
eurjchem-1706	273	4	solvent	solvent	ADJ
eurjchem-1706	273	5	polarity	polarity	NOUN
eurjchem-1706	273	6	causes	cause	VERB
eurjchem-1706	273	7	a	a	DET
eurjchem-1706	273	8	marked	mark	VERB
eurjchem-1706	273	9	increase	increase	NOUN
eurjchem-1706	273	10	in	in	ADP
eurjchem-1706	273	11	the	the	DET
eurjchem-1706	273	12	intensity	intensity	NOUN
eurjchem-1706	273	13	of	of	ADP
eurjchem-1706	273	14	both	both	DET
eurjchem-1706	273	15	bands	band	NOUN
eurjchem-1706	273	16	.	.	PUNCT
eurjchem-1706	274	1	the	the	DET
eurjchem-1706	274	2	values	value	NOUN
eurjchem-1706	274	3	of	of	ADP
eurjchem-1706	274	4	molar	molar	ADJ
eurjchem-1706	274	5	absorptive	absorptive	ADJ
eurjchem-1706	274	6	(	(	PUNCT
eurjchem-1706	274	7	ε	ε	PROPN
eurjchem-1706	274	8	=	=	SYM
eurjchem-1706	274	9	0.000	0.000	NUM
eurjchem-1706	274	10	-	-	PUNCT
eurjchem-1706	274	11	60.000	60.000	NUM
eurjchem-1706	274	12	)	)	PUNCT
eurjchem-1706	274	13	indicates	indicate	VERB
eurjchem-1706	274	14	that	that	SCONJ
eurjchem-1706	274	15	the	the	DET
eurjchem-1706	274	16	two	two	NUM
eurjchem-1706	274	17	observed	observe	VERB
eurjchem-1706	274	18	bands	band	NOUN
eurjchem-1706	274	19	have	have	VERB
eurjchem-1706	274	20	π	π	NOUN
eurjchem-1706	274	21	→	→	SYM
eurjchem-1706	274	22	π	π	PROPN
eurjchem-1706	274	23	*	*	PROPN
eurjchem-1706	274	24	character	character	NOUN
eurjchem-1706	274	25	.	.	PUNCT
eurjchem-1706	275	1	the	the	DET
eurjchem-1706	275	2	theoretical	theoretical	ADJ
eurjchem-1706	275	3	vertical	vertical	ADJ
eurjchem-1706	275	4	transitions	transition	NOUN
eurjchem-1706	275	5	using	use	VERB
eurjchem-1706	275	6	cam	cam	PROPN
eurjchem-1706	275	7	/	/	SYM
eurjchem-1706	275	8	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	275	9	-	-	X
eurjchem-1706	275	10	311	311	NUM
eurjchem-1706	275	11	g	g	NOUN
eurjchem-1706	275	12	d	d	PROPN
eurjchem-1706	275	13	,	,	PUNCT
eurjchem-1706	275	14	p	p	NOUN
eurjchem-1706	275	15	)	)	PUNCT
eurjchem-1706	275	16	level	level	NOUN
eurjchem-1706	275	17	is	be	AUX
eurjchem-1706	275	18	valuable	valuable	ADJ
eurjchem-1706	275	19	for	for	ADP
eurjchem-1706	275	20	the	the	DET
eurjchem-1706	275	21	analysis	analysis	NOUN
eurjchem-1706	275	22	of	of	ADP
eurjchem-1706	275	23	the	the	DET
eurjchem-1706	275	24	experimental	experimental	ADJ
eurjchem-1706	275	25	uv	uv	NOUN
eurjchem-1706	275	26	spectra	spectra	NOUN
eurjchem-1706	275	27	of	of	ADP
eurjchem-1706	275	28	compound	compound	NOUN
eurjchem-1706	275	29	3	3	NUM
eurjchem-1706	275	30	in	in	ADP
eurjchem-1706	275	31	dioxane	dioxane	NOUN
eurjchem-1706	275	32	and	and	CCONJ
eurjchem-1706	275	33	ethanol	ethanol	NOUN
eurjchem-1706	275	34	,	,	PUNCT
eurjchem-1706	275	35	which	which	PRON
eurjchem-1706	275	36	gives	give	VERB
eurjchem-1706	275	37	values	value	NOUN
eurjchem-1706	275	38	for	for	ADP
eurjchem-1706	275	39	λmax	λmax	NOUN
eurjchem-1706	275	40	of	of	ADP
eurjchem-1706	275	41	339.4	339.4	NUM
eurjchem-1706	275	42	nm	nm	NOUN
eurjchem-1706	275	43	(	(	PUNCT
eurjchem-1706	275	44	state	state	NOUN
eurjchem-1706	275	45	i	i	PROPN
eurjchem-1706	275	46	)	)	PUNCT
eurjchem-1706	275	47	for	for	ADP
eurjchem-1706	275	48	the	the	DET
eurjchem-1706	275	49	first	first	ADJ
eurjchem-1706	275	50	band	band	NOUN
eurjchem-1706	275	51	,	,	PUNCT
eurjchem-1706	275	52	311.4	311.4	NUM
eurjchem-1706	275	53	nm	nm	NOUN
eurjchem-1706	275	54	(	(	PUNCT
eurjchem-1706	275	55	state	state	NOUN
eurjchem-1706	275	56	ii	ii	PROPN
eurjchem-1706	275	57	)	)	PUNCT
eurjchem-1706	275	58	for	for	ADP
eurjchem-1706	275	59	the	the	DET
eurjchem-1706	275	60	second	second	ADJ
eurjchem-1706	275	61	band	band	NOUN
eurjchem-1706	275	62	,	,	PUNCT
eurjchem-1706	275	63	302.2	302.2	NUM
eurjchem-1706	275	64	nm	nm	NOUN
eurjchem-1706	275	65	(	(	PUNCT
eurjchem-1706	275	66	state	state	NOUN
eurjchem-1706	275	67	iii	iii	NOUN
eurjchem-1706	275	68	)	)	PUNCT
eurjchem-1706	275	69	for	for	ADP
eurjchem-1706	275	70	the	the	DET
eurjchem-1706	275	71	third	third	ADJ
eurjchem-1706	275	72	band	band	NOUN
eurjchem-1706	275	73	,	,	PUNCT
eurjchem-1706	275	74	and	and	CCONJ
eurjchem-1706	275	75	289.9	289.9	NUM
eurjchem-1706	275	76	nm	nm	NOUN
eurjchem-1706	275	77	(	(	PUNCT
eurjchem-1706	275	78	state	state	NOUN
eurjchem-1706	275	79	iv	iv	NUM
eurjchem-1706	275	80	)	)	PUNCT
eurjchem-1706	275	81	for	for	ADP
eurjchem-1706	275	82	the	the	DET
eurjchem-1706	275	83	four	four	NUM
eurjchem-1706	275	84	band	band	NOUN
eurjchem-1706	275	85	as	as	SCONJ
eurjchem-1706	275	86	shown	show	VERB
eurjchem-1706	275	87	in	in	ADP
eurjchem-1706	275	88	table	table	NOUN
eurjchem-1706	275	89	s3	s3	PROPN
eurjchem-1706	275	90	.	.	PUNCT
eurjchem-1706	276	1	theoretical	theoretical	ADJ
eurjchem-1706	276	2	transitions	transition	NOUN
eurjchem-1706	276	3	in	in	ADP
eurjchem-1706	276	4	the	the	DET
eurjchem-1706	276	5	gas	gas	NOUN
eurjchem-1706	276	6	phase	phase	NOUN
eurjchem-1706	276	7	give	give	VERB
eurjchem-1706	276	8	a	a	DET
eurjchem-1706	276	9	vertical	vertical	ADJ
eurjchem-1706	276	10	excitation	excitation	NOUN
eurjchem-1706	276	11	at	at	ADP
eurjchem-1706	276	12	339.7	339.7	NUM
eurjchem-1706	276	13	nm	nm	NOUN
eurjchem-1706	276	14	(	(	PUNCT
eurjchem-1706	276	15	state	state	NOUN
eurjchem-1706	276	16	i	i	PROPN
eurjchem-1706	276	17	)	)	PUNCT
eurjchem-1706	276	18	,	,	PUNCT
eurjchem-1706	276	19	which	which	PRON
eurjchem-1706	276	20	is	be	AUX
eurjchem-1706	276	21	about	about	ADV
eurjchem-1706	276	22	8.3	8.3	NUM
eurjchem-1706	276	23	nm	nm	ADV
eurjchem-1706	276	24	lower	low	ADJ
eurjchem-1706	276	25	than	than	ADP
eurjchem-1706	276	26	the	the	DET
eurjchem-1706	276	27	experimental	experimental	ADJ
eurjchem-1706	276	28	wavelength	wavelength	NOUN
eurjchem-1706	276	29	,	,	PUNCT
eurjchem-1706	276	30	where	where	SCONJ
eurjchem-1706	276	31	it	it	PRON
eurjchem-1706	276	32	involves	involve	VERB
eurjchem-1706	276	33	the	the	DET
eurjchem-1706	276	34	same	same	ADJ
eurjchem-1706	276	35	orbitals	orbital	NOUN
eurjchem-1706	276	36	as	as	ADP
eurjchem-1706	276	37	in	in	ADP
eurjchem-1706	276	38	dioxane	dioxane	NOUN
eurjchem-1706	276	39	.	.	PUNCT
eurjchem-1706	277	1	theoretical	theoretical	ADJ
eurjchem-1706	277	2	vertical	vertical	ADJ
eurjchem-1706	277	3	excitation	excitation	NOUN
eurjchem-1706	277	4	calculations	calculation	NOUN
eurjchem-1706	277	5	in	in	ADP
eurjchem-1706	277	6	ethanol	ethanol	NOUN
eurjchem-1706	277	7	give	give	VERB
eurjchem-1706	277	8	λmax	λmax	NOUN
eurjchem-1706	277	9	of	of	ADP
eurjchem-1706	277	10	this	this	DET
eurjchem-1706	277	11	band	band	NOUN
eurjchem-1706	277	12	at	at	ADP
eurjchem-1706	277	13	337.4	337.4	NUM
eurjchem-1706	277	14	nm	nm	NOUN
eurjchem-1706	277	15	(	(	PUNCT
eurjchem-1706	277	16	state	state	NOUN
eurjchem-1706	277	17	i	i	PROPN
eurjchem-1706	277	18	)	)	PUNCT
eurjchem-1706	277	19	,	,	PUNCT
eurjchem-1706	277	20	which	which	PRON
eurjchem-1706	277	21	shows	show	VERB
eurjchem-1706	277	22	a	a	DET
eurjchem-1706	277	23	fair	fair	ADJ
eurjchem-1706	277	24	agreement	agreement	NOUN
eurjchem-1706	277	25	,	,	PUNCT
eurjchem-1706	277	26	implying	imply	VERB
eurjchem-1706	277	27	that	that	SCONJ
eurjchem-1706	277	28	the	the	DET
eurjchem-1706	277	29	orbitals	orbital	NOUN
eurjchem-1706	277	30	involved	involve	VERB
eurjchem-1706	277	31	in	in	ADP
eurjchem-1706	277	32	2018	2018	NUM
eurjchem-1706	277	33	–	–	PUNCT
eurjchem-1706	277	34	european	european	ADJ
eurjchem-1706	277	35	journal	journal	NOUN
eurjchem-1706	277	36	of	of	ADP
eurjchem-1706	277	37	chemistry	chemistry	NOUN
eurjchem-1706	277	38	–	–	PUNCT
eurjchem-1706	277	39	cc	cc	NOUN
eurjchem-1706	277	40	by	by	ADP
eurjchem-1706	277	41	nc	nc	PROPN
eurjchem-1706	277	42	–	–	PUNCT
eurjchem-1706	277	43	doi	doi	PROPN
eurjchem-1706	277	44	:	:	PUNCT
eurjchem-1706	277	45	10.5155	10.5155	NUM
eurjchem-1706	277	46	/	/	SYM
eurjchem-1706	277	47	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	277	48	-	-	PUNCT
eurjchem-1706	277	49	302.1706	302.1706	NUM
eurjchem-1706	277	50	298	298	NUM
eurjchem-1706	277	51	shimaa	shimaa	NOUN
eurjchem-1706	277	52	abdel	abdel	PROPN
eurjchem-1706	277	53	halim	halim	PROPN
eurjchem-1706	277	54	/	/	SYM
eurjchem-1706	277	55	european	european	PROPN
eurjchem-1706	277	56	journal	journal	PROPN
eurjchem-1706	277	57	of	of	ADP
eurjchem-1706	277	58	chemistry	chemistry	NOUN
eurjchem-1706	277	59	9	9	NUM
eurjchem-1706	277	60	(	(	PUNCT
eurjchem-1706	277	61	4	4	NUM
eurjchem-1706	277	62	)	)	PUNCT
eurjchem-1706	277	63	(	(	PUNCT
eurjchem-1706	277	64	2018	2018	NUM
eurjchem-1706	277	65	)	)	PUNCT
eurjchem-1706	277	66	287	287	NUM
eurjchem-1706	277	67	-	-	SYM
eurjchem-1706	277	68	302	302	NUM
eurjchem-1706	277	69	figure	figure	NOUN
eurjchem-1706	277	70	9	9	NUM
eurjchem-1706	277	71	.	.	PUNCT
eurjchem-1706	277	72	electronic	electronic	ADJ
eurjchem-1706	277	73	absorption	absorption	NOUN
eurjchem-1706	277	74	spectra	spectra	NOUN
eurjchem-1706	277	75	of	of	ADP
eurjchem-1706	277	76	compound	compound	NOUN
eurjchem-1706	277	77	1	1	NUM
eurjchem-1706	277	78	,	,	PUNCT
eurjchem-1706	277	79	(	(	PUNCT
eurjchem-1706	277	80	a	a	X
eurjchem-1706	277	81	)	)	PUNCT
eurjchem-1706	277	82	theoretical	theoretical	ADJ
eurjchem-1706	277	83	in	in	ADP
eurjchem-1706	277	84	gas	gas	NOUN
eurjchem-1706	277	85	phase	phase	NOUN
eurjchem-1706	277	86	,	,	PUNCT
eurjchem-1706	277	87	(	(	PUNCT
eurjchem-1706	277	88	b	b	X
eurjchem-1706	277	89	)	)	PUNCT
eurjchem-1706	277	90	theoretical	theoretical	ADJ
eurjchem-1706	277	91	in	in	ADP
eurjchem-1706	277	92	ethanol	ethanol	NOUN
eurjchem-1706	277	93	,	,	PUNCT
eurjchem-1706	277	94	(	(	PUNCT
eurjchem-1706	277	95	c	c	X
eurjchem-1706	277	96	)	)	PUNCT
eurjchem-1706	277	97	theoretical	theoretical	ADJ
eurjchem-1706	277	98	in	in	ADP
eurjchem-1706	277	99	dioxane	dioxane	NOUN
eurjchem-1706	277	100	.	.	PUNCT
eurjchem-1706	278	1	figure	figure	NOUN
eurjchem-1706	278	2	10	10	NUM
eurjchem-1706	278	3	.	.	PUNCT
eurjchem-1706	279	1	electronic	electronic	ADJ
eurjchem-1706	279	2	absorption	absorption	NOUN
eurjchem-1706	279	3	spectra	spectra	NOUN
eurjchem-1706	279	4	of	of	ADP
eurjchem-1706	279	5	compound	compound	NOUN
eurjchem-1706	279	6	2	2	NUM
eurjchem-1706	279	7	,	,	PUNCT
eurjchem-1706	279	8	(	(	PUNCT
eurjchem-1706	279	9	a	a	X
eurjchem-1706	279	10	)	)	PUNCT
eurjchem-1706	279	11	theoretical	theoretical	ADJ
eurjchem-1706	279	12	in	in	ADP
eurjchem-1706	279	13	gas	gas	NOUN
eurjchem-1706	279	14	phase	phase	NOUN
eurjchem-1706	279	15	,	,	PUNCT
eurjchem-1706	279	16	(	(	PUNCT
eurjchem-1706	279	17	b	b	X
eurjchem-1706	279	18	)	)	PUNCT
eurjchem-1706	279	19	theoretical	theoretical	ADJ
eurjchem-1706	279	20	in	in	ADP
eurjchem-1706	279	21	ethanol	ethanol	NOUN
eurjchem-1706	279	22	,	,	PUNCT
eurjchem-1706	279	23	(	(	PUNCT
eurjchem-1706	279	24	c	c	X
eurjchem-1706	279	25	)	)	PUNCT
eurjchem-1706	279	26	theoretical	theoretical	ADJ
eurjchem-1706	279	27	in	in	ADP
eurjchem-1706	279	28	dioxane	dioxane	NOUN
eurjchem-1706	279	29	,	,	PUNCT
eurjchem-1706	279	30	(	(	PUNCT
eurjchem-1706	279	31	d	d	X
eurjchem-1706	279	32	)	)	PUNCT
eurjchem-1706	279	33	experimental	experimental	ADJ
eurjchem-1706	279	34	in	in	ADP
eurjchem-1706	279	35	ethanol	ethanol	NOUN
eurjchem-1706	279	36	,	,	PUNCT
eurjchem-1706	279	37	(	(	PUNCT
eurjchem-1706	279	38	e	e	NOUN
eurjchem-1706	279	39	)	)	PUNCT
eurjchem-1706	279	40	experimental	experimental	ADJ
eurjchem-1706	279	41	in	in	ADP
eurjchem-1706	279	42	dioxane	dioxane	NOUN
eurjchem-1706	279	43	.	.	PUNCT
eurjchem-1706	280	1	figure	figure	NOUN
eurjchem-1706	280	2	11	11	NUM
eurjchem-1706	280	3	.	.	PUNCT
eurjchem-1706	281	1	electronic	electronic	ADJ
eurjchem-1706	281	2	absorption	absorption	NOUN
eurjchem-1706	281	3	spectra	spectra	NOUN
eurjchem-1706	281	4	of	of	ADP
eurjchem-1706	281	5	compound	compound	NOUN
eurjchem-1706	281	6	3	3	NUM
eurjchem-1706	281	7	,	,	PUNCT
eurjchem-1706	281	8	(	(	PUNCT
eurjchem-1706	281	9	a	a	X
eurjchem-1706	281	10	)	)	PUNCT
eurjchem-1706	281	11	theoretical	theoretical	ADJ
eurjchem-1706	281	12	in	in	ADP
eurjchem-1706	281	13	gas	gas	NOUN
eurjchem-1706	281	14	phase	phase	NOUN
eurjchem-1706	281	15	,	,	PUNCT
eurjchem-1706	281	16	(	(	PUNCT
eurjchem-1706	281	17	b	b	X
eurjchem-1706	281	18	)	)	PUNCT
eurjchem-1706	281	19	theoretical	theoretical	ADJ
eurjchem-1706	281	20	in	in	ADP
eurjchem-1706	281	21	ethanol	ethanol	NOUN
eurjchem-1706	281	22	,	,	PUNCT
eurjchem-1706	281	23	(	(	PUNCT
eurjchem-1706	281	24	c	c	X
eurjchem-1706	281	25	)	)	PUNCT
eurjchem-1706	281	26	theoretical	theoretical	ADJ
eurjchem-1706	281	27	in	in	ADP
eurjchem-1706	281	28	dioxane	dioxane	NOUN
eurjchem-1706	281	29	,	,	PUNCT
eurjchem-1706	281	30	(	(	PUNCT
eurjchem-1706	281	31	d	d	X
eurjchem-1706	281	32	)	)	PUNCT
eurjchem-1706	281	33	experimental	experimental	ADJ
eurjchem-1706	281	34	in	in	ADP
eurjchem-1706	281	35	ethanol	ethanol	NOUN
eurjchem-1706	281	36	,	,	PUNCT
eurjchem-1706	281	37	(	(	PUNCT
eurjchem-1706	281	38	e	e	NOUN
eurjchem-1706	281	39	)	)	PUNCT
eurjchem-1706	281	40	experimental	experimental	ADJ
eurjchem-1706	281	41	in	in	ADP
eurjchem-1706	281	42	dioxane	dioxane	NOUN
eurjchem-1706	281	43	.	.	PUNCT
eurjchem-1706	282	1	this	this	DET
eurjchem-1706	282	2	transition	transition	NOUN
eurjchem-1706	282	3	are	be	AUX
eurjchem-1706	282	4	φ188	φ188	PROPN
eurjchem-1706	282	5	and	and	CCONJ
eurjchem-1706	282	6	φ191	φ191	PROPN
eurjchem-1706	282	7	.	.	PUNCT
eurjchem-1706	283	1	the	the	DET
eurjchem-1706	283	2	second	second	ADJ
eurjchem-1706	283	3	band	band	NOUN
eurjchem-1706	283	4	in	in	ADP
eurjchem-1706	283	5	dioxane	dioxane	NOUN
eurjchem-1706	283	6	,	,	PUNCT
eurjchem-1706	283	7	theoretically	theoretically	ADV
eurjchem-1706	283	8	at	at	ADP
eurjchem-1706	283	9	311.4	311.4	NUM
eurjchem-1706	283	10	nm	nm	NOUN
eurjchem-1706	283	11	(	(	PUNCT
eurjchem-1706	283	12	state	state	NOUN
eurjchem-1706	283	13	ii	ii	PROPN
eurjchem-1706	283	14	)	)	PUNCT
eurjchem-1706	283	15	,	,	PUNCT
eurjchem-1706	283	16	indicate	indicate	VERB
eurjchem-1706	283	17	that	that	SCONJ
eurjchem-1706	283	18	the	the	DET
eurjchem-1706	283	19	orbital	orbital	NOUN
eurjchem-1706	283	20	’s	’s	PART
eurjchem-1706	283	21	φ190	φ190	PROPN
eurjchem-1706	283	22	and	and	CCONJ
eurjchem-1706	283	23	φ193	φ193	PROPN
eurjchem-1706	283	24	are	be	AUX
eurjchem-1706	283	25	involved	involve	VERB
eurjchem-1706	283	26	in	in	ADP
eurjchem-1706	283	27	this	this	DET
eurjchem-1706	283	28	transition	transition	NOUN
eurjchem-1706	283	29	.	.	PUNCT
eurjchem-1706	284	1	gas	gas	NOUN
eurjchem-1706	284	2	phase	phase	NOUN
eurjchem-1706	284	3	calculations	calculation	NOUN
eurjchem-1706	284	4	give	give	VERB
eurjchem-1706	284	5	λmax	λmax	NOUN
eurjchem-1706	284	6	at	at	ADP
eurjchem-1706	284	7	313.7	313.7	NUM
eurjchem-1706	284	8	nm	nm	NOUN
eurjchem-1706	284	9	(	(	PUNCT
eurjchem-1706	284	10	state	state	NOUN
eurjchem-1706	284	11	ii	ii	PROPN
eurjchem-1706	284	12	)	)	PUNCT
eurjchem-1706	284	13	.	.	PUNCT
eurjchem-1706	285	1	theoretical	theoretical	ADJ
eurjchem-1706	285	2	calculations	calculation	NOUN
eurjchem-1706	285	3	in	in	ADP
eurjchem-1706	285	4	ethanol	ethanol	NOUN
eurjchem-1706	285	5	show	show	NOUN
eurjchem-1706	285	6	that	that	SCONJ
eurjchem-1706	285	7	,	,	PUNCT
eurjchem-1706	285	8	this	this	DET
eurjchem-1706	285	9	band	band	NOUN
eurjchem-1706	285	10	appears	appear	VERB
eurjchem-1706	285	11	at	at	ADP
eurjchem-1706	285	12	314.6	314.6	NUM
eurjchem-1706	285	13	nm	nm	NOUN
eurjchem-1706	285	14	(	(	PUNCT
eurjchem-1706	285	15	state	state	NOUN
eurjchem-1706	285	16	ii	ii	PROPN
eurjchem-1706	285	17	)	)	PUNCT
eurjchem-1706	285	18	.	.	PUNCT
eurjchem-1706	286	1	the	the	DET
eurjchem-1706	286	2	third	third	ADJ
eurjchem-1706	286	3	state	state	NOUN
eurjchem-1706	286	4	(	(	PUNCT
eurjchem-1706	286	5	π	π	NOUN
eurjchem-1706	286	6	-	-	PUNCT
eurjchem-1706	286	7	π*)1	π*)1	NOUN
eurjchem-1706	286	8	,	,	PUNCT
eurjchem-1706	286	9	in	in	ADP
eurjchem-1706	286	10	dioxane	dioxane	NOUN
eurjchem-1706	286	11	,	,	PUNCT
eurjchem-1706	286	12	theoretically	theoretically	ADV
eurjchem-1706	286	13	at	at	ADP
eurjchem-1706	286	14	302.2	302.2	NUM
eurjchem-1706	286	15	nm	nm	NOUN
eurjchem-1706	286	16	(	(	PUNCT
eurjchem-1706	286	17	state	state	NOUN
eurjchem-1706	286	18	iii	iii	NOUN
eurjchem-1706	286	19	)	)	PUNCT
eurjchem-1706	286	20	,	,	PUNCT
eurjchem-1706	286	21	indicate	indicate	VERB
eurjchem-1706	286	22	that	that	SCONJ
eurjchem-1706	286	23	the	the	DET
eurjchem-1706	286	24	orbital	orbital	NOUN
eurjchem-1706	286	25	's	's	PART
eurjchem-1706	286	26	φ190	φ190	PROPN
eurjchem-1706	286	27	and	and	CCONJ
eurjchem-1706	286	28	φ192	φ192	PROPN
eurjchem-1706	286	29	are	be	AUX
eurjchem-1706	286	30	involved	involve	VERB
eurjchem-1706	286	31	in	in	ADP
eurjchem-1706	286	32	this	this	DET
eurjchem-1706	286	33	transition	transition	NOUN
eurjchem-1706	286	34	.	.	PUNCT
eurjchem-1706	287	1	gas	gas	NOUN
eurjchem-1706	287	2	phase	phase	NOUN
eurjchem-1706	287	3	calculations	calculation	NOUN
eurjchem-1706	287	4	give	give	VERB
eurjchem-1706	287	5	λmax	λmax	NOUN
eurjchem-1706	287	6	at	at	ADP
eurjchem-1706	287	7	306.6	306.6	NUM
eurjchem-1706	287	8	nm	nm	NOUN
eurjchem-1706	287	9	(	(	PUNCT
eurjchem-1706	287	10	state	state	NOUN
eurjchem-1706	287	11	iii	iii	PROPN
eurjchem-1706	287	12	)	)	PUNCT
eurjchem-1706	287	13	.	.	PUNCT
eurjchem-1706	288	1	theoretical	theoretical	ADJ
eurjchem-1706	288	2	calculations	calculation	NOUN
eurjchem-1706	288	3	in	in	ADP
eurjchem-1706	288	4	ethanol	ethanol	NOUN
eurjchem-1706	288	5	show	show	NOUN
eurjchem-1706	288	6	that	that	SCONJ
eurjchem-1706	288	7	,	,	PUNCT
eurjchem-1706	288	8	this	this	DET
eurjchem-1706	288	9	band	band	NOUN
eurjchem-1706	288	10	appears	appear	VERB
eurjchem-1706	288	11	at	at	ADP
eurjchem-1706	288	12	305.8	305.8	NUM
eurjchem-1706	288	13	nm	nm	NOUN
eurjchem-1706	288	14	(	(	PUNCT
eurjchem-1706	288	15	state	state	NOUN
eurjchem-1706	288	16	iii	iii	PROPN
eurjchem-1706	288	17	)	)	PUNCT
eurjchem-1706	288	18	.	.	PUNCT
eurjchem-1706	289	1	the	the	DET
eurjchem-1706	289	2	four	four	NUM
eurjchem-1706	289	3	band	band	NOUN
eurjchem-1706	289	4	(	(	PUNCT
eurjchem-1706	289	5	state	state	NOUN
eurjchem-1706	289	6	iv	iv	NUM
eurjchem-1706	289	7	)	)	PUNCT
eurjchem-1706	289	8	,	,	PUNCT
eurjchem-1706	289	9	which	which	PRON
eurjchem-1706	289	10	observed	observe	VERB
eurjchem-1706	289	11	at	at	ADP
eurjchem-1706	289	12	297	297	NUM
eurjchem-1706	289	13	nm	nm	NOUN
eurjchem-1706	289	14	in	in	ADP
eurjchem-1706	289	15	dioxane	dioxane	NOUN
eurjchem-1706	289	16	,	,	PUNCT
eurjchem-1706	289	17	is	be	AUX
eurjchem-1706	289	18	reproduced	reproduce	VERB
eurjchem-1706	289	19	theoretically	theoretically	ADV
eurjchem-1706	289	20	at	at	ADP
eurjchem-1706	289	21	289.9	289.9	NUM
eurjchem-1706	289	22	nm	nm	NOUN
eurjchem-1706	289	23	(	(	PUNCT
eurjchem-1706	289	24	state	state	NOUN
eurjchem-1706	289	25	iv	iv	NUM
eurjchem-1706	289	26	)	)	PUNCT
eurjchem-1706	289	27	.	.	PUNCT
eurjchem-1706	290	1	gas	gas	NOUN
eurjchem-1706	290	2	phase	phase	NOUN
eurjchem-1706	290	3	calculations	calculation	NOUN
eurjchem-1706	290	4	give	give	VERB
eurjchem-1706	290	5	λmax	λmax	NOUN
eurjchem-1706	290	6	at	at	ADP
eurjchem-1706	290	7	288.3	288.3	NUM
eurjchem-1706	290	8	nm	nm	NOUN
eurjchem-1706	290	9	(	(	PUNCT
eurjchem-1706	290	10	state	state	NOUN
eurjchem-1706	290	11	iv	iv	NUM
eurjchem-1706	290	12	)	)	PUNCT
eurjchem-1706	290	13	.	.	PUNCT
eurjchem-1706	291	1	theoretical	theoretical	ADJ
eurjchem-1706	291	2	calculations	calculation	NOUN
eurjchem-1706	291	3	in	in	ADP
eurjchem-1706	291	4	ethanol	ethanol	NOUN
eurjchem-1706	291	5	show	show	NOUN
eurjchem-1706	291	6	that	that	SCONJ
eurjchem-1706	291	7	,	,	PUNCT
eurjchem-1706	291	8	this	this	DET
eurjchem-1706	291	9	band	band	NOUN
eurjchem-1706	291	10	appears	appear	VERB
eurjchem-1706	291	11	at	at	ADP
eurjchem-1706	291	12	289.3	289.3	NUM
eurjchem-1706	291	13	nm	nm	NOUN
eurjchem-1706	291	14	(	(	PUNCT
eurjchem-1706	291	15	state	state	NOUN
eurjchem-1706	291	16	iv	iv	NUM
eurjchem-1706	291	17	)	)	PUNCT
eurjchem-1706	291	18	.	.	PUNCT
eurjchem-1706	292	1	the	the	DET
eurjchem-1706	292	2	eight	eight	NUM
eurjchem-1706	292	3	orbital	orbital	NOUN
eurjchem-1706	292	4	’s	’s	PART
eurjchem-1706	292	5	φ188	φ188	NOUN
eurjchem-1706	292	6	-	-	SYM
eurjchem-1706	292	7	φ195	φ195	PROPN
eurjchem-1706	292	8	involved	involve	VERB
eurjchem-1706	292	9	in	in	ADP
eurjchem-1706	292	10	the	the	DET
eurjchem-1706	292	11	theoretical	theoretical	ADJ
eurjchem-1706	292	12	transitions	transition	NOUN
eurjchem-1706	292	13	of	of	ADP
eurjchem-1706	292	14	compound	compound	NOUN
eurjchem-1706	292	15	3	3	NUM
eurjchem-1706	292	16	,	,	PUNCT
eurjchem-1706	292	17	are	be	AUX
eurjchem-1706	292	18	shown	show	VERB
eurjchem-1706	292	19	in	in	ADP
eurjchem-1706	292	20	figure	figure	NOUN
eurjchem-1706	292	21	s3	s3	PROPN
eurjchem-1706	292	22	where	where	SCONJ
eurjchem-1706	292	23	these	these	DET
eurjchem-1706	292	24	bands	band	NOUN
eurjchem-1706	292	25	shows	show	VERB
eurjchem-1706	292	26	a	a	DET
eurjchem-1706	292	27	ct	ct	PROPN
eurjchem-1706	292	28	character	character	NOUN
eurjchem-1706	292	29	,	,	PUNCT
eurjchem-1706	292	30	electron	electron	NOUN
eurjchem-1706	292	31	density	density	NOUN
eurjchem-1706	292	32	delocaliza	delocaliza	PROPN
eurjchem-1706	292	33	2018	2018	NUM
eurjchem-1706	292	34	–	–	PUNCT
eurjchem-1706	292	35	european	european	ADJ
eurjchem-1706	292	36	journal	journal	NOUN
eurjchem-1706	292	37	of	of	ADP
eurjchem-1706	292	38	chemistry	chemistry	NOUN
eurjchem-1706	292	39	–	–	PUNCT
eurjchem-1706	292	40	cc	cc	NOUN
eurjchem-1706	292	41	by	by	ADP
eurjchem-1706	292	42	nc	nc	PROPN
eurjchem-1706	292	43	–	–	PUNCT
eurjchem-1706	292	44	doi	doi	PROPN
eurjchem-1706	292	45	:	:	PUNCT
eurjchem-1706	292	46	10.5155	10.5155	NUM
eurjchem-1706	292	47	/	/	SYM
eurjchem-1706	292	48	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	292	49	-	-	PUNCT
eurjchem-1706	292	50	302.1706	302.1706	NUM
eurjchem-1706	292	51	shimaa	shimaa	NOUN
eurjchem-1706	292	52	abdel	abdel	PROPN
eurjchem-1706	292	53	halim	halim	PROPN
eurjchem-1706	292	54	/	/	SYM
eurjchem-1706	292	55	european	european	PROPN
eurjchem-1706	292	56	journal	journal	PROPN
eurjchem-1706	292	57	of	of	ADP
eurjchem-1706	292	58	chemistry	chemistry	NOUN
eurjchem-1706	292	59	9	9	NUM
eurjchem-1706	292	60	(	(	PUNCT
eurjchem-1706	292	61	4	4	NUM
eurjchem-1706	292	62	)	)	PUNCT
eurjchem-1706	292	63	(	(	PUNCT
eurjchem-1706	292	64	2018	2018	NUM
eurjchem-1706	292	65	)	)	PUNCT
eurjchem-1706	292	66	287	287	NUM
eurjchem-1706	292	67	-	-	SYM
eurjchem-1706	292	68	302	302	NUM
eurjchem-1706	292	69	299	299	NUM
eurjchem-1706	292	70	figure	figure	NOUN
eurjchem-1706	292	71	12	12	NUM
eurjchem-1706	292	72	.	.	PUNCT
eurjchem-1706	293	1	electronic	electronic	ADJ
eurjchem-1706	293	2	absorption	absorption	NOUN
eurjchem-1706	293	3	spectra	spectra	NOUN
eurjchem-1706	293	4	of	of	ADP
eurjchem-1706	293	5	compound	compound	NOUN
eurjchem-1706	293	6	4	4	NUM
eurjchem-1706	293	7	,	,	PUNCT
eurjchem-1706	293	8	(	(	PUNCT
eurjchem-1706	293	9	a	a	X
eurjchem-1706	293	10	)	)	PUNCT
eurjchem-1706	293	11	theoretical	theoretical	ADJ
eurjchem-1706	293	12	in	in	ADP
eurjchem-1706	293	13	gas	gas	NOUN
eurjchem-1706	293	14	phase	phase	NOUN
eurjchem-1706	293	15	,	,	PUNCT
eurjchem-1706	293	16	(	(	PUNCT
eurjchem-1706	293	17	b	b	X
eurjchem-1706	293	18	)	)	PUNCT
eurjchem-1706	293	19	theoretical	theoretical	ADJ
eurjchem-1706	293	20	in	in	ADP
eurjchem-1706	293	21	ethanol	ethanol	NOUN
eurjchem-1706	293	22	,	,	PUNCT
eurjchem-1706	293	23	(	(	PUNCT
eurjchem-1706	293	24	c	c	X
eurjchem-1706	293	25	)	)	PUNCT
eurjchem-1706	293	26	theoretical	theoretical	ADJ
eurjchem-1706	293	27	in	in	ADP
eurjchem-1706	293	28	dioxane	dioxane	NOUN
eurjchem-1706	293	29	,	,	PUNCT
eurjchem-1706	293	30	(	(	PUNCT
eurjchem-1706	293	31	d	d	X
eurjchem-1706	293	32	)	)	PUNCT
eurjchem-1706	293	33	experimental	experimental	ADJ
eurjchem-1706	293	34	in	in	ADP
eurjchem-1706	293	35	ethanol	ethanol	NOUN
eurjchem-1706	293	36	,	,	PUNCT
eurjchem-1706	293	37	(	(	PUNCT
eurjchem-1706	293	38	e	e	NOUN
eurjchem-1706	293	39	)	)	PUNCT
eurjchem-1706	293	40	experimental	experimental	ADJ
eurjchem-1706	293	41	in	in	ADP
eurjchem-1706	293	42	dioxane	dioxane	NOUN
eurjchem-1706	293	43	.	.	PUNCT
eurjchem-1706	294	1	tion	tion	NOUN
eurjchem-1706	294	2	,	,	PUNCT
eurjchem-1706	294	3	and	and	CCONJ
eurjchem-1706	294	4	localization	localization	NOUN
eurjchem-1706	294	5	.	.	PUNCT
eurjchem-1706	295	1	the	the	DET
eurjchem-1706	295	2	results	result	NOUN
eurjchem-1706	295	3	of	of	ADP
eurjchem-1706	295	4	nbo	nbo	NOUN
eurjchem-1706	295	5	analysis	analysis	NOUN
eurjchem-1706	295	6	of	of	ADP
eurjchem-1706	295	7	compound	compound	NOUN
eurjchem-1706	295	8	3	3	NUM
eurjchem-1706	295	9	tabulated	tabulate	VERB
eurjchem-1706	295	10	in	in	ADP
eurjchem-1706	295	11	table	table	NOUN
eurjchem-1706	295	12	5	5	NUM
eurjchem-1706	295	13	indicate	indicate	VERB
eurjchem-1706	295	14	that	that	SCONJ
eurjchem-1706	295	15	there	there	PRON
eurjchem-1706	295	16	is	be	VERB
eurjchem-1706	295	17	a	a	DET
eurjchem-1706	295	18	strong	strong	ADJ
eurjchem-1706	295	19	hyper	hyper	ADJ
eurjchem-1706	295	20	conjugative	conjugative	ADJ
eurjchem-1706	295	21	interactions	interaction	NOUN
eurjchem-1706	295	22	π*c45	π*c45	NOUN
eurjchem-1706	295	23	-	-	PUNCT
eurjchem-1706	295	24	c49	c49	NOUN
eurjchem-1706	295	25	→	→	SYM
eurjchem-1706	295	26	π*c44	π*c44	NOUN
eurjchem-1706	295	27	-	-	PUNCT
eurjchem-1706	295	28	c47	c47	NOUN
eurjchem-1706	295	29	,	,	PUNCT
eurjchem-1706	295	30	lp(1	lp(1	PROPN
eurjchem-1706	295	31	)	)	PUNCT
eurjchem-1706	295	32	c3	c3	PROPN
eurjchem-1706	295	33	→	→	SYM
eurjchem-1706	295	34	π*c1	π*c1	PROPN
eurjchem-1706	295	35	-	-	PUNCT
eurjchem-1706	295	36	n4	n4	PROPN
eurjchem-1706	295	37	,	,	PUNCT
eurjchem-1706	295	38	π*c17	π*c17	PROPN
eurjchem-1706	295	39	-	-	PUNCT
eurjchem-1706	295	40	n18	n18	NOUN
eurjchem-1706	295	41	→	→	PUNCT
eurjchem-1706	295	42	π*c31	π*c31	ADV
eurjchem-1706	295	43	-	-	PUNCT
eurjchem-1706	295	44	c32	c32	NOUN
eurjchem-1706	295	45	,	,	PUNCT
eurjchem-1706	295	46	lp(1	lp(1	PROPN
eurjchem-1706	295	47	)	)	PUNCT
eurjchem-1706	295	48	n55	n55	NOUN
eurjchem-1706	295	49	→	→	SYM
eurjchem-1706	295	50	π*c53	π*c53	PROPN
eurjchem-1706	295	51	-	-	PUNCT
eurjchem-1706	295	52	n56	n56	NOUN
eurjchem-1706	295	53	,	,	PUNCT
eurjchem-1706	295	54	π*c82c85	π*c82c85	PROPN
eurjchem-1706	295	55	→	→	SYM
eurjchem-1706	295	56	π*c83	π*c83	NOUN
eurjchem-1706	295	57	-	-	PUNCT
eurjchem-1706	295	58	c87	c87	NOUN
eurjchem-1706	295	59	,	,	PUNCT
eurjchem-1706	295	60	and	and	CCONJ
eurjchem-1706	295	61	lp(1	lp(1	PROPN
eurjchem-1706	295	62	)	)	PUNCT
eurjchem-1706	295	63	f92	f92	NOUN
eurjchem-1706	295	64	→	→	SYM
eurjchem-1706	295	65	σ*c45	σ*c45	NOUN
eurjchem-1706	295	66	-	-	PUNCT
eurjchem-1706	295	67	c49	c49	NOUN
eurjchem-1706	295	68	,	,	PUNCT
eurjchem-1706	295	69	for	for	ADP
eurjchem-1706	295	70	compound	compound	NOUN
eurjchem-1706	295	71	3	3	NUM
eurjchem-1706	295	72	is	be	AUX
eurjchem-1706	295	73	295.68	295.68	NUM
eurjchem-1706	295	74	,	,	PUNCT
eurjchem-1706	295	75	236.58	236.58	NUM
eurjchem-1706	295	76	,	,	PUNCT
eurjchem-1706	295	77	134.78	134.78	NUM
eurjchem-1706	295	78	,	,	PUNCT
eurjchem-1706	295	79	26.95	26.95	NUM
eurjchem-1706	295	80	,	,	PUNCT
eurjchem-1706	295	81	24.18	24.18	NUM
eurjchem-1706	295	82	and	and	CCONJ
eurjchem-1706	295	83	18.98	18.98	NUM
eurjchem-1706	295	84	kcal	kcal	NOUN
eurjchem-1706	295	85	/	/	SYM
eurjchem-1706	295	86	mol	mol	PROPN
eurjchem-1706	295	87	,	,	PUNCT
eurjchem-1706	295	88	respectively	respectively	ADV
eurjchem-1706	295	89	.	.	PUNCT
eurjchem-1706	296	1	nbo	nbo	NOUN
eurjchem-1706	296	2	analysis	analysis	NOUN
eurjchem-1706	296	3	of	of	ADP
eurjchem-1706	296	4	the	the	DET
eurjchem-1706	296	5	p	p	PROPN
eurjchem-1706	296	6	-	-	PUNCT
eurjchem-1706	296	7	f	f	NOUN
eurjchem-1706	296	8	derivative	derivative	ADJ
eurjchem-1706	296	9	table	table	NOUN
eurjchem-1706	296	10	5	5	NUM
eurjchem-1706	296	11	indicates	indicate	VERB
eurjchem-1706	296	12	that	that	SCONJ
eurjchem-1706	296	13	it	it	PRON
eurjchem-1706	296	14	retained	retain	VERB
eurjchem-1706	296	15	the	the	DET
eurjchem-1706	296	16	extended	extended	ADJ
eurjchem-1706	296	17	conjugation	conjugation	NOUN
eurjchem-1706	296	18	of	of	ADP
eurjchem-1706	296	19	compound	compound	NOUN
eurjchem-1706	296	20	1	1	NUM
eurjchem-1706	296	21	as	as	SCONJ
eurjchem-1706	296	22	revealed	reveal	VERB
eurjchem-1706	296	23	by	by	ADP
eurjchem-1706	296	24	the	the	DET
eurjchem-1706	296	25	interaction	interaction	NOUN
eurjchem-1706	296	26	of	of	ADP
eurjchem-1706	296	27	c	c	PROPN
eurjchem-1706	296	28	–	–	PUNCT
eurjchem-1706	296	29	n	n	PRON
eurjchem-1706	296	30	nbos	nbo	NOUN
eurjchem-1706	296	31	with	with	ADP
eurjchem-1706	296	32	those	those	PRON
eurjchem-1706	296	33	of	of	ADP
eurjchem-1706	296	34	pyrazole	pyrazole	NOUN
eurjchem-1706	296	35	ring	ring	NOUN
eurjchem-1706	296	36	.	.	PUNCT
eurjchem-1706	297	1	furthermore	furthermore	ADV
eurjchem-1706	297	2	,	,	PUNCT
eurjchem-1706	297	3	the	the	DET
eurjchem-1706	297	4	interaction	interaction	NOUN
eurjchem-1706	297	5	of	of	ADP
eurjchem-1706	297	6	the	the	DET
eurjchem-1706	297	7	f	f	PROPN
eurjchem-1706	297	8	orbital	orbital	PROPN
eurjchem-1706	297	9	’s	’s	NOUN
eurjchem-1706	297	10	with	with	ADP
eurjchem-1706	297	11	c2	c2	PROPN
eurjchem-1706	297	12	–	–	PUNCT
eurjchem-1706	297	13	o7	o7	PROPN
eurjchem-1706	297	14	,	,	PUNCT
eurjchem-1706	297	15	c1	c1	PROPN
eurjchem-1706	297	16	–	–	PUNCT
eurjchem-1706	297	17	c57	c57	NOUN
eurjchem-1706	297	18	and	and	CCONJ
eurjchem-1706	297	19	c3	c3	PROPN
eurjchem-1706	297	20	–	–	PUNCT
eurjchem-1706	297	21	c16	c16	PROPN
eurjchem-1706	297	22	π	π	PROPN
eurjchem-1706	297	23	*	*	PUNCT
eurjchem-1706	297	24	orbital	orbital	ADJ
eurjchem-1706	297	25	and	and	CCONJ
eurjchem-1706	297	26	σ*c2	σ*c2	NOUN
eurjchem-1706	297	27	–	–	PUNCT
eurjchem-1706	297	28	c16	c16	PROPN
eurjchem-1706	297	29	is	be	AUX
eurjchem-1706	297	30	marked	mark	VERB
eurjchem-1706	297	31	.	.	PUNCT
eurjchem-1706	298	1	the	the	DET
eurjchem-1706	298	2	population	population	NOUN
eurjchem-1706	298	3	of	of	ADP
eurjchem-1706	298	4	the	the	DET
eurjchem-1706	298	5	nbo	nbo	PROPN
eurjchem-1706	298	6	c45	c45	PROPN
eurjchem-1706	298	7	–	–	PUNCT
eurjchem-1706	298	8	c49	c49	NOUN
eurjchem-1706	298	9	,	,	PUNCT
eurjchem-1706	298	10	c31	c31	NOUN
eurjchem-1706	298	11	–	–	PUNCT
eurjchem-1706	298	12	c32	c32	NOUN
eurjchem-1706	298	13	,	,	PUNCT
eurjchem-1706	298	14	and	and	CCONJ
eurjchem-1706	298	15	lp(1	lp(1	PROPN
eurjchem-1706	298	16	)	)	PUNCT
eurjchem-1706	298	17	c3	c3	NOUN
eurjchem-1706	298	18	reflecting	reflect	VERB
eurjchem-1706	298	19	a	a	DET
eurjchem-1706	298	20	charge	charge	NOUN
eurjchem-1706	298	21	transfer	transfer	NOUN
eurjchem-1706	298	22	away	away	ADV
eurjchem-1706	298	23	from	from	ADP
eurjchem-1706	298	24	bisspiropipridinon	bisspiropipridinon	NOUN
eurjchem-1706	298	25	/	/	SYM
eurjchem-1706	298	26	pyrazole	pyrazole	NOUN
eurjchem-1706	298	27	.	.	PUNCT
eurjchem-1706	299	1	3.10	3.10	NUM
eurjchem-1706	299	2	.	.	PUNCT
eurjchem-1706	299	3	electronic	electronic	ADJ
eurjchem-1706	299	4	absorption	absorption	NOUN
eurjchem-1706	299	5	spectra	spectra	NOUN
eurjchem-1706	299	6	of	of	ADP
eurjchem-1706	299	7	compound	compound	NOUN
eurjchem-1706	299	8	4	4	NUM
eurjchem-1706	299	9	compound	compound	NOUN
eurjchem-1706	299	10	4	4	NUM
eurjchem-1706	299	11	results	result	NOUN
eurjchem-1706	299	12	by	by	ADP
eurjchem-1706	299	13	inserting	insert	VERB
eurjchem-1706	299	14	two	two	NUM
eurjchem-1706	299	15	no2	no2	NOUN
eurjchem-1706	299	16	-	-	PUNCT
eurjchem-1706	299	17	atom	atom	NOUN
eurjchem-1706	299	18	in	in	ADP
eurjchem-1706	299	19	position	position	NOUN
eurjchem-1706	299	20	two	two	NUM
eurjchem-1706	299	21	x	x	NOUN
eurjchem-1706	299	22	in	in	ADP
eurjchem-1706	299	23	two	two	NUM
eurjchem-1706	299	24	ph	ph	NOUN
eurjchem-1706	299	25	-	-	PUNCT
eurjchem-1706	299	26	x	x	NOUN
eurjchem-1706	299	27	of	of	ADP
eurjchem-1706	299	28	compound	compound	NOUN
eurjchem-1706	299	29	1	1	NUM
eurjchem-1706	299	30	.	.	PUNCT
eurjchem-1706	300	1	the	the	DET
eurjchem-1706	300	2	experimental	experimental	ADJ
eurjchem-1706	300	3	and	and	CCONJ
eurjchem-1706	300	4	theoretical	theoretical	ADJ
eurjchem-1706	300	5	electronic	electronic	ADJ
eurjchem-1706	300	6	absorption	absorption	NOUN
eurjchem-1706	300	7	spectra	spectra	NOUN
eurjchem-1706	300	8	of	of	ADP
eurjchem-1706	300	9	compound	compound	NOUN
eurjchem-1706	300	10	4	4	NUM
eurjchem-1706	300	11	in	in	ADP
eurjchem-1706	300	12	dioxane	dioxane	NOUN
eurjchem-1706	300	13	and	and	CCONJ
eurjchem-1706	300	14	ethanol	ethanol	NOUN
eurjchem-1706	300	15	are	be	AUX
eurjchem-1706	300	16	shown	show	VERB
eurjchem-1706	300	17	in	in	ADP
eurjchem-1706	300	18	figure	figure	NOUN
eurjchem-1706	300	19	12	12	NUM
eurjchem-1706	300	20	and	and	CCONJ
eurjchem-1706	300	21	table	table	NOUN
eurjchem-1706	300	22	s4	s4	NOUN
eurjchem-1706	300	23	.	.	PUNCT
eurjchem-1706	301	1	the	the	DET
eurjchem-1706	301	2	experimental	experimental	ADJ
eurjchem-1706	301	3	spectrum	spectrum	NOUN
eurjchem-1706	301	4	in	in	ADP
eurjchem-1706	301	5	dioxane	dioxane	NOUN
eurjchem-1706	301	6	is	be	AUX
eurjchem-1706	301	7	composed	compose	VERB
eurjchem-1706	301	8	of	of	ADP
eurjchem-1706	301	9	two	two	NUM
eurjchem-1706	301	10	bands	band	NOUN
eurjchem-1706	301	11	at	at	ADP
eurjchem-1706	301	12	355	355	NUM
eurjchem-1706	301	13	and	and	CCONJ
eurjchem-1706	301	14	295	295	NUM
eurjchem-1706	301	15	nm	nm	NOUN
eurjchem-1706	301	16	.	.	PUNCT
eurjchem-1706	302	1	the	the	DET
eurjchem-1706	302	2	change	change	NOUN
eurjchem-1706	302	3	of	of	ADP
eurjchem-1706	302	4	solvent	solvent	ADJ
eurjchem-1706	302	5	polarity	polarity	NOUN
eurjchem-1706	302	6	from	from	ADP
eurjchem-1706	302	7	dioxane	dioxane	NOUN
eurjchem-1706	302	8	to	to	ADP
eurjchem-1706	302	9	ethanol	ethanol	NOUN
eurjchem-1706	302	10	results	result	NOUN
eurjchem-1706	302	11	in	in	ADP
eurjchem-1706	302	12	a	a	DET
eurjchem-1706	302	13	small	small	ADJ
eurjchem-1706	302	14	red	red	ADJ
eurjchem-1706	302	15	shift	shift	NOUN
eurjchem-1706	302	16	by	by	ADP
eurjchem-1706	302	17	3	3	NUM
eurjchem-1706	302	18	nm	nm	NOUN
eurjchem-1706	302	19	of	of	ADP
eurjchem-1706	302	20	the	the	DET
eurjchem-1706	302	21	first	first	ADJ
eurjchem-1706	302	22	band	band	NOUN
eurjchem-1706	302	23	,	,	PUNCT
eurjchem-1706	302	24	and	and	CCONJ
eurjchem-1706	302	25	the	the	DET
eurjchem-1706	302	26	second	second	ADJ
eurjchem-1706	302	27	band	band	NOUN
eurjchem-1706	302	28	.	.	PUNCT
eurjchem-1706	303	1	additionally	additionally	ADV
eurjchem-1706	303	2	,	,	PUNCT
eurjchem-1706	303	3	increasing	increase	VERB
eurjchem-1706	303	4	solvent	solvent	ADJ
eurjchem-1706	303	5	polarity	polarity	NOUN
eurjchem-1706	303	6	causes	cause	VERB
eurjchem-1706	303	7	a	a	DET
eurjchem-1706	303	8	marked	mark	VERB
eurjchem-1706	303	9	decrease	decrease	NOUN
eurjchem-1706	303	10	in	in	ADP
eurjchem-1706	303	11	the	the	DET
eurjchem-1706	303	12	intensity	intensity	NOUN
eurjchem-1706	303	13	of	of	ADP
eurjchem-1706	303	14	both	both	DET
eurjchem-1706	303	15	bands	band	NOUN
eurjchem-1706	303	16	.	.	PUNCT
eurjchem-1706	304	1	the	the	DET
eurjchem-1706	304	2	values	value	NOUN
eurjchem-1706	304	3	of	of	ADP
eurjchem-1706	304	4	molar	molar	ADJ
eurjchem-1706	304	5	absorptive	absorptive	ADJ
eurjchem-1706	304	6	(	(	PUNCT
eurjchem-1706	304	7	ε	ε	PROPN
eurjchem-1706	304	8	=	=	SYM
eurjchem-1706	304	9	0.000	0.000	NUM
eurjchem-1706	304	10	-	-	SYM
eurjchem-1706	304	11	50.000	50.000	NUM
eurjchem-1706	304	12	)	)	PUNCT
eurjchem-1706	304	13	indicates	indicate	VERB
eurjchem-1706	304	14	that	that	SCONJ
eurjchem-1706	304	15	the	the	DET
eurjchem-1706	304	16	two	two	NUM
eurjchem-1706	304	17	observed	observe	VERB
eurjchem-1706	304	18	bands	band	NOUN
eurjchem-1706	304	19	have	have	VERB
eurjchem-1706	304	20	π	π	NOUN
eurjchem-1706	304	21	-	-	PUNCT
eurjchem-1706	304	22	π	π	PROPN
eurjchem-1706	304	23	*	*	PROPN
eurjchem-1706	304	24	character	character	NOUN
eurjchem-1706	304	25	.	.	PUNCT
eurjchem-1706	305	1	the	the	DET
eurjchem-1706	305	2	theoretical	theoretical	ADJ
eurjchem-1706	305	3	vertical	vertical	ADJ
eurjchem-1706	305	4	transitions	transition	NOUN
eurjchem-1706	305	5	using	use	VERB
eurjchem-1706	305	6	cam	cam	PROPN
eurjchem-1706	305	7	/	/	SYM
eurjchem-1706	305	8	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-1706	305	9	,	,	PUNCT
eurjchem-1706	305	10	p	p	NOUN
eurjchem-1706	305	11	)	)	PUNCT
eurjchem-1706	305	12	level	level	NOUN
eurjchem-1706	305	13	is	be	AUX
eurjchem-1706	305	14	valuable	valuable	ADJ
eurjchem-1706	305	15	for	for	ADP
eurjchem-1706	305	16	the	the	DET
eurjchem-1706	305	17	analysis	analysis	NOUN
eurjchem-1706	305	18	of	of	ADP
eurjchem-1706	305	19	the	the	DET
eurjchem-1706	305	20	experimental	experimental	ADJ
eurjchem-1706	305	21	uv	uv	PROPN
eurjchem-1706	305	22	spectra	spectra	NOUN
eurjchem-1706	305	23	ofcomopound	ofcomopound	ADV
eurjchem-1706	305	24	4	4	NUM
eurjchem-1706	305	25	in	in	ADP
eurjchem-1706	305	26	dioxane	dioxane	NOUN
eurjchem-1706	305	27	and	and	CCONJ
eurjchem-1706	305	28	ethanol	ethanol	NOUN
eurjchem-1706	305	29	,	,	PUNCT
eurjchem-1706	305	30	which	which	PRON
eurjchem-1706	305	31	gives	give	VERB
eurjchem-1706	305	32	values	value	NOUN
eurjchem-1706	305	33	for	for	ADP
eurjchem-1706	305	34	λmax	λmax	NOUN
eurjchem-1706	305	35	of	of	ADP
eurjchem-1706	305	36	349.9	349.9	NUM
eurjchem-1706	305	37	nm	nm	NOUN
eurjchem-1706	305	38	(	(	PUNCT
eurjchem-1706	305	39	state	state	NOUN
eurjchem-1706	305	40	i	i	PROPN
eurjchem-1706	305	41	)	)	PUNCT
eurjchem-1706	305	42	for	for	ADP
eurjchem-1706	305	43	the	the	DET
eurjchem-1706	305	44	first	first	ADJ
eurjchem-1706	305	45	band	band	NOUN
eurjchem-1706	305	46	,	,	PUNCT
eurjchem-1706	305	47	324.9	324.9	NUM
eurjchem-1706	305	48	nm	nm	NOUN
eurjchem-1706	305	49	(	(	PUNCT
eurjchem-1706	305	50	state	state	NOUN
eurjchem-1706	305	51	ii	ii	PROPN
eurjchem-1706	305	52	)	)	PUNCT
eurjchem-1706	305	53	for	for	ADP
eurjchem-1706	305	54	the	the	DET
eurjchem-1706	305	55	second	second	ADJ
eurjchem-1706	305	56	band	band	NOUN
eurjchem-1706	305	57	,	,	PUNCT
eurjchem-1706	305	58	313.5	313.5	NUM
eurjchem-1706	305	59	nm	nm	NOUN
eurjchem-1706	305	60	(	(	PUNCT
eurjchem-1706	305	61	state	state	NOUN
eurjchem-1706	305	62	iii	iii	NOUN
eurjchem-1706	305	63	)	)	PUNCT
eurjchem-1706	305	64	for	for	ADP
eurjchem-1706	305	65	the	the	DET
eurjchem-1706	305	66	third	third	ADJ
eurjchem-1706	305	67	band	band	NOUN
eurjchem-1706	305	68	,	,	PUNCT
eurjchem-1706	305	69	292.5	292.5	NUM
eurjchem-1706	305	70	nm	nm	NOUN
eurjchem-1706	305	71	(	(	PUNCT
eurjchem-1706	305	72	state	state	NOUN
eurjchem-1706	305	73	iv	iv	NUM
eurjchem-1706	305	74	)	)	PUNCT
eurjchem-1706	305	75	for	for	ADP
eurjchem-1706	305	76	the	the	DET
eurjchem-1706	305	77	fourth	fourth	ADJ
eurjchem-1706	305	78	band	band	NOUN
eurjchem-1706	305	79	and	and	CCONJ
eurjchem-1706	305	80	274.3	274.3	NUM
eurjchem-1706	305	81	nm	nm	NOUN
eurjchem-1706	305	82	(	(	PUNCT
eurjchem-1706	305	83	state	state	NOUN
eurjchem-1706	305	84	v	v	NOUN
eurjchem-1706	305	85	)	)	PUNCT
eurjchem-1706	305	86	for	for	ADP
eurjchem-1706	305	87	the	the	DET
eurjchem-1706	305	88	five	five	NUM
eurjchem-1706	305	89	band	band	NOUN
eurjchem-1706	305	90	as	as	SCONJ
eurjchem-1706	305	91	shown	show	VERB
eurjchem-1706	305	92	in	in	ADP
eurjchem-1706	305	93	table	table	NOUN
eurjchem-1706	305	94	s4	s4	NOUN
eurjchem-1706	305	95	.	.	PUNCT
eurjchem-1706	306	1	the	the	DET
eurjchem-1706	306	2	theoretical	theoretical	ADJ
eurjchem-1706	306	3	transition	transition	NOUN
eurjchem-1706	306	4	of	of	ADP
eurjchem-1706	306	5	the	the	DET
eurjchem-1706	306	6	first	first	ADJ
eurjchem-1706	306	7	band	band	NOUN
eurjchem-1706	306	8	in	in	ADP
eurjchem-1706	306	9	dioxane	dioxane	NOUN
eurjchem-1706	306	10	involves	involve	VERB
eurjchem-1706	306	11	orbital	orbital	ADJ
eurjchem-1706	306	12	's	's	PART
eurjchem-1706	306	13	φ202	φ202	PROPN
eurjchem-1706	306	14	and	and	CCONJ
eurjchem-1706	306	15	φ205	φ205	NUM
eurjchem-1706	306	16	,	,	PUNCT
eurjchem-1706	306	17	showing	show	VERB
eurjchem-1706	306	18	a	a	DET
eurjchem-1706	306	19	good	good	ADJ
eurjchem-1706	306	20	agreement	agreement	NOUN
eurjchem-1706	306	21	between	between	ADP
eurjchem-1706	306	22	the	the	DET
eurjchem-1706	306	23	observed	observed	ADJ
eurjchem-1706	306	24	and	and	CCONJ
eurjchem-1706	306	25	the	the	DET
eurjchem-1706	306	26	calculated	calculated	ADJ
eurjchem-1706	306	27	wavelengths	wavelength	NOUN
eurjchem-1706	306	28	.	.	PUNCT
eurjchem-1706	307	1	theoretical	theoretical	ADJ
eurjchem-1706	307	2	transitions	transition	NOUN
eurjchem-1706	307	3	in	in	ADP
eurjchem-1706	307	4	the	the	DET
eurjchem-1706	307	5	gas	gas	NOUN
eurjchem-1706	307	6	phase	phase	NOUN
eurjchem-1706	307	7	give	give	VERB
eurjchem-1706	307	8	a	a	DET
eurjchem-1706	307	9	vertical	vertical	ADJ
eurjchem-1706	307	10	excitation	excitation	NOUN
eurjchem-1706	307	11	at	at	ADP
eurjchem-1706	307	12	348.3	348.3	NUM
eurjchem-1706	307	13	nm	nm	NOUN
eurjchem-1706	307	14	(	(	PUNCT
eurjchem-1706	307	15	state	state	NOUN
eurjchem-1706	307	16	i	i	PROPN
eurjchem-1706	307	17	)	)	PUNCT
eurjchem-1706	307	18	,	,	PUNCT
eurjchem-1706	307	19	which	which	PRON
eurjchem-1706	307	20	is	be	AUX
eurjchem-1706	307	21	about	about	ADV
eurjchem-1706	307	22	9.7	9.7	NUM
eurjchem-1706	307	23	nm	nm	ADV
eurjchem-1706	307	24	lower	low	ADJ
eurjchem-1706	307	25	than	than	ADP
eurjchem-1706	307	26	the	the	DET
eurjchem-1706	307	27	experimental	experimental	ADJ
eurjchem-1706	307	28	wavelength	wavelength	NOUN
eurjchem-1706	307	29	,	,	PUNCT
eurjchem-1706	307	30	where	where	SCONJ
eurjchem-1706	307	31	it	it	PRON
eurjchem-1706	307	32	involves	involve	VERB
eurjchem-1706	307	33	the	the	DET
eurjchem-1706	307	34	same	same	ADJ
eurjchem-1706	307	35	orbitals	orbital	NOUN
eurjchem-1706	307	36	as	as	ADP
eurjchem-1706	307	37	in	in	ADP
eurjchem-1706	307	38	dioxane	dioxane	NOUN
eurjchem-1706	307	39	.	.	PUNCT
eurjchem-1706	308	1	theoretical	theoretical	ADJ
eurjchem-1706	308	2	vertical	vertical	ADJ
eurjchem-1706	308	3	excitation	excitation	NOUN
eurjchem-1706	308	4	calculations	calculation	NOUN
eurjchem-1706	308	5	in	in	ADP
eurjchem-1706	308	6	ethanol	ethanol	NOUN
eurjchem-1706	308	7	give	give	VERB
eurjchem-1706	308	8	λmax	λmax	NOUN
eurjchem-1706	308	9	of	of	ADP
eurjchem-1706	308	10	this	this	DET
eurjchem-1706	308	11	band	band	NOUN
eurjchem-1706	308	12	at	at	ADP
eurjchem-1706	308	13	347.4	347.4	NUM
eurjchem-1706	308	14	nm	nm	NOUN
eurjchem-1706	308	15	(	(	PUNCT
eurjchem-1706	308	16	state	state	NOUN
eurjchem-1706	308	17	i	i	PROPN
eurjchem-1706	308	18	)	)	PUNCT
eurjchem-1706	308	19	,	,	PUNCT
eurjchem-1706	308	20	which	which	PRON
eurjchem-1706	308	21	shows	show	VERB
eurjchem-1706	308	22	a	a	DET
eurjchem-1706	308	23	fair	fair	ADJ
eurjchem-1706	308	24	agreement	agreement	NOUN
eurjchem-1706	308	25	,	,	PUNCT
eurjchem-1706	308	26	implying	imply	VERB
eurjchem-1706	308	27	that	that	SCONJ
eurjchem-1706	308	28	the	the	DET
eurjchem-1706	308	29	orbitals	orbital	NOUN
eurjchem-1706	308	30	involved	involve	VERB
eurjchem-1706	308	31	in	in	ADP
eurjchem-1706	308	32	this	this	DET
eurjchem-1706	308	33	transition	transition	NOUN
eurjchem-1706	308	34	are	be	AUX
eurjchem-1706	308	35	φ202	φ202	PROPN
eurjchem-1706	308	36	and	and	CCONJ
eurjchem-1706	308	37	φ205	φ205	PROPN
eurjchem-1706	308	38	.	.	PUNCT
eurjchem-1706	309	1	the	the	DET
eurjchem-1706	309	2	second	second	ADJ
eurjchem-1706	309	3	band	band	NOUN
eurjchem-1706	309	4	theoretically	theoretically	ADV
eurjchem-1706	309	5	at	at	ADP
eurjchem-1706	309	6	324.9	324.9	NUM
eurjchem-1706	309	7	nm	nm	NOUN
eurjchem-1706	309	8	(	(	PUNCT
eurjchem-1706	309	9	state	state	NOUN
eurjchem-1706	309	10	ii	ii	PROPN
eurjchem-1706	309	11	)	)	PUNCT
eurjchem-1706	309	12	in	in	ADP
eurjchem-1706	309	13	dioxane	dioxane	NOUN
eurjchem-1706	309	14	,	,	PUNCT
eurjchem-1706	309	15	indicating	indicate	VERB
eurjchem-1706	309	16	that	that	SCONJ
eurjchem-1706	309	17	the	the	DET
eurjchem-1706	309	18	orbital	orbital	NOUN
eurjchem-1706	309	19	’s	’s	PART
eurjchem-1706	309	20	φ204	φ204	PROPN
eurjchem-1706	309	21	and	and	CCONJ
eurjchem-1706	309	22	φ209	φ209	PROPN
eurjchem-1706	309	23	are	be	AUX
eurjchem-1706	309	24	involved	involve	VERB
eurjchem-1706	309	25	in	in	ADP
eurjchem-1706	309	26	this	this	DET
eurjchem-1706	309	27	transition	transition	NOUN
eurjchem-1706	309	28	.	.	PUNCT
eurjchem-1706	310	1	theoretical	theoretical	ADJ
eurjchem-1706	310	2	gas	gas	NOUN
eurjchem-1706	310	3	phase	phase	NOUN
eurjchem-1706	310	4	calculations	calculation	NOUN
eurjchem-1706	310	5	give	give	VERB
eurjchem-1706	310	6	a	a	DET
eurjchem-1706	310	7	wavelength	wavelength	NOUN
eurjchem-1706	310	8	at	at	ADP
eurjchem-1706	310	9	321.9	321.9	NUM
eurjchem-1706	310	10	nm	nm	NOUN
eurjchem-1706	310	11	(	(	PUNCT
eurjchem-1706	310	12	state	state	NOUN
eurjchem-1706	310	13	ii	ii	PROPN
eurjchem-1706	310	14	)	)	PUNCT
eurjchem-1706	310	15	.	.	PUNCT
eurjchem-1706	311	1	this	this	DET
eurjchem-1706	311	2	same	same	ADJ
eurjchem-1706	311	3	band	band	NOUN
eurjchem-1706	311	4	in	in	ADP
eurjchem-1706	311	5	ethanol	ethanol	NOUN
eurjchem-1706	311	6	at	at	ADP
eurjchem-1706	311	7	323.9	323.9	NUM
eurjchem-1706	311	8	nm	nm	NOUN
eurjchem-1706	311	9	(	(	PUNCT
eurjchem-1706	311	10	state	state	NOUN
eurjchem-1706	311	11	ii	ii	PROPN
eurjchem-1706	311	12	)	)	PUNCT
eurjchem-1706	311	13	,	,	PUNCT
eurjchem-1706	311	14	where	where	SCONJ
eurjchem-1706	311	15	the	the	DET
eurjchem-1706	311	16	same	same	ADJ
eurjchem-1706	311	17	orbital	orbital	NOUN
eurjchem-1706	311	18	’s	’s	PART
eurjchem-1706	311	19	are	be	AUX
eurjchem-1706	311	20	involved	involve	VERB
eurjchem-1706	311	21	in	in	ADP
eurjchem-1706	311	22	this	this	DET
eurjchem-1706	311	23	transition	transition	NOUN
eurjchem-1706	311	24	.	.	PUNCT
eurjchem-1706	312	1	the	the	DET
eurjchem-1706	312	2	third	third	ADJ
eurjchem-1706	312	3	band	band	NOUN
eurjchem-1706	312	4	theoretically	theoretically	ADV
eurjchem-1706	312	5	at	at	ADP
eurjchem-1706	312	6	313.5	313.5	NUM
eurjchem-1706	312	7	nm	nm	NOUN
eurjchem-1706	312	8	(	(	PUNCT
eurjchem-1706	312	9	state	state	NOUN
eurjchem-1706	312	10	iii	iii	NOUN
eurjchem-1706	312	11	)	)	PUNCT
eurjchem-1706	312	12	in	in	ADP
eurjchem-1706	312	13	dioxane	dioxane	NOUN
eurjchem-1706	312	14	,	,	PUNCT
eurjchem-1706	312	15	indicating	indicate	VERB
eurjchem-1706	312	16	that	that	SCONJ
eurjchem-1706	312	17	the	the	DET
eurjchem-1706	312	18	orbital	orbital	NOUN
eurjchem-1706	312	19	’s	’s	PART
eurjchem-1706	312	20	φ204	φ204	PROPN
eurjchem-1706	312	21	and	and	CCONJ
eurjchem-1706	312	22	φ208	φ208	PROPN
eurjchem-1706	312	23	are	be	AUX
eurjchem-1706	312	24	involved	involve	VERB
eurjchem-1706	312	25	in	in	ADP
eurjchem-1706	312	26	this	this	DET
eurjchem-1706	312	27	transition	transition	NOUN
eurjchem-1706	312	28	.	.	PUNCT
eurjchem-1706	313	1	theoretical	theoretical	ADJ
eurjchem-1706	313	2	gas	gas	NOUN
eurjchem-1706	313	3	phase	phase	NOUN
eurjchem-1706	313	4	calculations	calculation	NOUN
eurjchem-1706	313	5	give	give	VERB
eurjchem-1706	313	6	a	a	DET
eurjchem-1706	313	7	wavelength	wavelength	NOUN
eurjchem-1706	313	8	at	at	ADP
eurjchem-1706	313	9	311.7	311.7	NUM
eurjchem-1706	313	10	nm	nm	NOUN
eurjchem-1706	313	11	(	(	PUNCT
eurjchem-1706	313	12	state	state	NOUN
eurjchem-1706	313	13	iii	iii	PROPN
eurjchem-1706	313	14	)	)	PUNCT
eurjchem-1706	313	15	,	,	PUNCT
eurjchem-1706	313	16	this	this	DET
eurjchem-1706	313	17	same	same	ADJ
eurjchem-1706	313	18	band	band	NOUN
eurjchem-1706	313	19	at	at	ADP
eurjchem-1706	313	20	310.5	310.5	NUM
eurjchem-1706	313	21	nm	nm	NOUN
eurjchem-1706	313	22	in	in	ADP
eurjchem-1706	313	23	ethanol	ethanol	NOUN
eurjchem-1706	313	24	.	.	PUNCT
eurjchem-1706	314	1	the	the	DET
eurjchem-1706	314	2	fourth	fourth	ADJ
eurjchem-1706	314	3	state	state	NOUN
eurjchem-1706	314	4	(	(	PUNCT
eurjchem-1706	314	5	π	π	PROPN
eurjchem-1706	314	6	-	-	PUNCT
eurjchem-1706	314	7	π*)1	π*)1	NOUN
eurjchem-1706	314	8	,	,	PUNCT
eurjchem-1706	314	9	which	which	PRON
eurjchem-1706	314	10	observed	observe	VERB
eurjchem-1706	314	11	at	at	ADP
eurjchem-1706	314	12	295	295	NUM
eurjchem-1706	314	13	nm	nm	NOUN
eurjchem-1706	314	14	in	in	ADP
eurjchem-1706	314	15	dioxane	dioxane	NOUN
eurjchem-1706	314	16	,	,	PUNCT
eurjchem-1706	314	17	is	be	AUX
eurjchem-1706	314	18	reproduced	reproduce	VERB
eurjchem-1706	314	19	theoretically	theoretically	ADV
eurjchem-1706	314	20	at	at	ADP
eurjchem-1706	314	21	292.5	292.5	NUM
eurjchem-1706	314	22	nm	nm	NOUN
eurjchem-1706	314	23	(	(	PUNCT
eurjchem-1706	314	24	state	state	NOUN
eurjchem-1706	314	25	iv	iv	NUM
eurjchem-1706	314	26	)	)	PUNCT
eurjchem-1706	314	27	,	,	PUNCT
eurjchem-1706	314	28	where	where	SCONJ
eurjchem-1706	314	29	the	the	DET
eurjchem-1706	314	30	calculations	calculation	NOUN
eurjchem-1706	314	31	in	in	ADP
eurjchem-1706	314	32	dioxane	dioxane	NOUN
eurjchem-1706	314	33	indicate	indicate	VERB
eurjchem-1706	314	34	that	that	SCONJ
eurjchem-1706	314	35	the	the	DET
eurjchem-1706	314	36	orbital	orbital	NOUN
eurjchem-1706	314	37	’s	’s	PART
eurjchem-1706	314	38	φ204	φ204	PROPN
eurjchem-1706	314	39	and	and	CCONJ
eurjchem-1706	314	40	φ214	φ214	PROPN
eurjchem-1706	314	41	are	be	AUX
eurjchem-1706	314	42	involved	involve	VERB
eurjchem-1706	314	43	in	in	ADP
eurjchem-1706	314	44	this	this	DET
eurjchem-1706	314	45	transition	transition	NOUN
eurjchem-1706	314	46	.	.	PUNCT
eurjchem-1706	315	1	gas	gas	NOUN
eurjchem-1706	315	2	phase	phase	NOUN
eurjchem-1706	315	3	calculations	calculation	NOUN
eurjchem-1706	315	4	give	give	VERB
eurjchem-1706	315	5	λmax	λmax	NOUN
eurjchem-1706	315	6	at	at	ADP
eurjchem-1706	315	7	290.0	290.0	NUM
eurjchem-1706	315	8	nm	nm	NOUN
eurjchem-1706	315	9	(	(	PUNCT
eurjchem-1706	315	10	state	state	NOUN
eurjchem-1706	315	11	iv	iv	NUM
eurjchem-1706	315	12	)	)	PUNCT
eurjchem-1706	315	13	.	.	PUNCT
eurjchem-1706	316	1	theoretical	theoretical	ADJ
eurjchem-1706	316	2	calculations	calculation	NOUN
eurjchem-1706	316	3	in	in	ADP
eurjchem-1706	316	4	ethanol	ethanol	NOUN
eurjchem-1706	316	5	show	show	NOUN
eurjchem-1706	316	6	that	that	SCONJ
eurjchem-1706	316	7	,	,	PUNCT
eurjchem-1706	316	8	this	this	DET
eurjchem-1706	316	9	band	band	NOUN
eurjchem-1706	316	10	appears	appear	VERB
eurjchem-1706	316	11	at	at	ADP
eurjchem-1706	316	12	291.1	291.1	NUM
eurjchem-1706	316	13	nm	nm	NOUN
eurjchem-1706	316	14	(	(	PUNCT
eurjchem-1706	316	15	state	state	NOUN
eurjchem-1706	316	16	iv	iv	NUM
eurjchem-1706	316	17	)	)	PUNCT
eurjchem-1706	316	18	,	,	PUNCT
eurjchem-1706	316	19	which	which	PRON
eurjchem-1706	316	20	is	be	AUX
eurjchem-1706	316	21	lower	low	ADJ
eurjchem-1706	316	22	than	than	ADP
eurjchem-1706	316	23	the	the	DET
eurjchem-1706	316	24	experimental	experimental	ADJ
eurjchem-1706	316	25	wavelength	wavelength	NOUN
eurjchem-1706	316	26	.	.	PUNCT
eurjchem-1706	317	1	theoretical	theoretical	ADJ
eurjchem-1706	317	2	gas	gas	NOUN
eurjchem-1706	317	3	phase	phase	NOUN
eurjchem-1706	317	4	wavelength	wavelength	NOUN
eurjchem-1706	317	5	is	be	AUX
eurjchem-1706	317	6	found	find	VERB
eurjchem-1706	317	7	to	to	PART
eurjchem-1706	317	8	be	be	AUX
eurjchem-1706	317	9	lower	low	ADJ
eurjchem-1706	317	10	than	than	ADP
eurjchem-1706	317	11	the	the	DET
eurjchem-1706	317	12	observed	observed	ADJ
eurjchem-1706	317	13	wavelength	wavelength	NOUN
eurjchem-1706	317	14	in	in	ADP
eurjchem-1706	317	15	ethanol	ethanol	NOUN
eurjchem-1706	317	16	.	.	PUNCT
eurjchem-1706	318	1	the	the	DET
eurjchem-1706	318	2	five	five	NUM
eurjchem-1706	318	3	band	band	NOUN
eurjchem-1706	318	4	theoretically	theoretically	ADV
eurjchem-1706	318	5	at	at	ADP
eurjchem-1706	318	6	274.3	274.3	NUM
eurjchem-1706	318	7	nm	nm	NOUN
eurjchem-1706	318	8	(	(	PUNCT
eurjchem-1706	318	9	state	state	NOUN
eurjchem-1706	318	10	v	v	NOUN
eurjchem-1706	318	11	)	)	PUNCT
eurjchem-1706	318	12	in	in	ADP
eurjchem-1706	318	13	dioxane	dioxane	NOUN
eurjchem-1706	318	14	,	,	PUNCT
eurjchem-1706	318	15	indicating	indicate	VERB
eurjchem-1706	318	16	that	that	SCONJ
eurjchem-1706	318	17	the	the	DET
eurjchem-1706	318	18	orbital	orbital	NOUN
eurjchem-1706	318	19	’s	’s	PART
eurjchem-1706	318	20	φ203	φ203	PROPN
eurjchem-1706	318	21	and	and	CCONJ
eurjchem-1706	318	22	φ214	φ214	PROPN
eurjchem-1706	318	23	are	be	AUX
eurjchem-1706	318	24	involved	involve	VERB
eurjchem-1706	318	25	in	in	ADP
eurjchem-1706	318	26	this	this	DET
eurjchem-1706	318	27	transition	transition	NOUN
eurjchem-1706	318	28	.	.	PUNCT
eurjchem-1706	319	1	theoretical	theoretical	ADJ
eurjchem-1706	319	2	gas	gas	NOUN
eurjchem-1706	319	3	phase	phase	NOUN
eurjchem-1706	319	4	calculations	calculation	NOUN
eurjchem-1706	319	5	give	give	VERB
eurjchem-1706	319	6	a	a	DET
eurjchem-1706	319	7	wavelength	wavelength	NOUN
eurjchem-1706	319	8	at	at	ADP
eurjchem-1706	319	9	273.8	273.8	NUM
eurjchem-1706	319	10	nm	nm	NOUN
eurjchem-1706	319	11	(	(	PUNCT
eurjchem-1706	319	12	state	state	NOUN
eurjchem-1706	319	13	v	v	NOUN
eurjchem-1706	319	14	)	)	PUNCT
eurjchem-1706	319	15	.	.	PUNCT
eurjchem-1706	320	1	this	this	DET
eurjchem-1706	320	2	same	same	ADJ
eurjchem-1706	320	3	band	band	NOUN
eurjchem-1706	320	4	in	in	ADP
eurjchem-1706	320	5	ethanol	ethanol	NOUN
eurjchem-1706	320	6	at	at	ADP
eurjchem-1706	320	7	273.6	273.6	NUM
eurjchem-1706	320	8	nm	nm	NOUN
eurjchem-1706	320	9	(	(	PUNCT
eurjchem-1706	320	10	state	state	NOUN
eurjchem-1706	320	11	v	v	NOUN
eurjchem-1706	320	12	)	)	PUNCT
eurjchem-1706	320	13	,	,	PUNCT
eurjchem-1706	320	14	where	where	SCONJ
eurjchem-1706	320	15	the	the	DET
eurjchem-1706	320	16	same	same	ADJ
eurjchem-1706	320	17	orbital	orbital	NOUN
eurjchem-1706	320	18	’s	’s	PART
eurjchem-1706	320	19	are	be	AUX
eurjchem-1706	320	20	involved	involve	VERB
eurjchem-1706	320	21	in	in	ADP
eurjchem-1706	320	22	this	this	DET
eurjchem-1706	320	23	transition	transition	NOUN
eurjchem-1706	320	24	.	.	PUNCT
eurjchem-1706	321	1	the	the	DET
eurjchem-1706	321	2	eight	eight	NUM
eurjchem-1706	321	3	orbital	orbital	NOUN
eurjchem-1706	321	4	’s	’s	PART
eurjchem-1706	321	5	φ202	φ202	PROPN
eurjchem-1706	321	6	-	-	PUNCT
eurjchem-1706	321	7	φ205	φ205	PROPN
eurjchem-1706	321	8	,	,	PUNCT
eurjchem-1706	321	9	φ207	φ207	PROPN
eurjchem-1706	321	10	-	-	PUNCT
eurjchem-1706	321	11	φ209	φ209	PROPN
eurjchem-1706	321	12	,	,	PUNCT
eurjchem-1706	321	13	and	and	CCONJ
eurjchem-1706	321	14	φ214	φ214	PROPN
eurjchem-1706	321	15	involved	involve	VERB
eurjchem-1706	321	16	in	in	ADP
eurjchem-1706	321	17	the	the	DET
eurjchem-1706	321	18	theoretical	theoretical	ADJ
eurjchem-1706	321	19	transitions	transition	NOUN
eurjchem-1706	321	20	of	of	ADP
eurjchem-1706	321	21	compound	compound	NOUN
eurjchem-1706	321	22	4	4	NUM
eurjchem-1706	321	23	,	,	PUNCT
eurjchem-1706	321	24	are	be	AUX
eurjchem-1706	321	25	shown	show	VERB
eurjchem-1706	321	26	in	in	ADP
eurjchem-1706	321	27	figure	figure	NOUN
eurjchem-1706	321	28	s4	s4	NOUN
eurjchem-1706	321	29	where	where	SCONJ
eurjchem-1706	321	30	these	these	DET
eurjchem-1706	321	31	bands	band	NOUN
eurjchem-1706	321	32	shows	show	VERB
eurjchem-1706	321	33	a	a	DET
eurjchem-1706	321	34	ct	ct	PROPN
eurjchem-1706	321	35	character	character	NOUN
eurjchem-1706	321	36	,	,	PUNCT
eurjchem-1706	321	37	electron	electron	NOUN
eurjchem-1706	321	38	density	density	NOUN
eurjchem-1706	321	39	delocalization	delocalization	NOUN
eurjchem-1706	321	40	,	,	PUNCT
eurjchem-1706	321	41	and	and	CCONJ
eurjchem-1706	321	42	localization	localization	NOUN
eurjchem-1706	321	43	.	.	PUNCT
eurjchem-1706	322	1	the	the	DET
eurjchem-1706	322	2	results	result	NOUN
eurjchem-1706	322	3	of	of	ADP
eurjchem-1706	322	4	nbo	nbo	NOUN
eurjchem-1706	322	5	analysis	analysis	NOUN
eurjchem-1706	322	6	of	of	ADP
eurjchem-1706	322	7	compound	compound	NOUN
eurjchem-1706	322	8	4	4	NUM
eurjchem-1706	322	9	tabulated	tabulate	VERB
eurjchem-1706	322	10	in	in	ADP
eurjchem-1706	322	11	table	table	NOUN
eurjchem-1706	322	12	5	5	NUM
eurjchem-1706	322	13	indicate	indicate	VERB
eurjchem-1706	322	14	that	that	SCONJ
eurjchem-1706	322	15	there	there	PRON
eurjchem-1706	322	16	is	be	VERB
eurjchem-1706	322	17	a	a	DET
eurjchem-1706	322	18	strong	strong	ADJ
eurjchem-1706	322	19	hyper	hyper	ADJ
eurjchem-1706	322	20	conjugative	conjugative	ADJ
eurjchem-1706	322	21	interactions	interaction	NOUN
eurjchem-1706	322	22	π*c45	π*c45	NOUN
eurjchem-1706	322	23	-	-	PUNCT
eurjchem-1706	322	24	c49→	c49→	X
eurjchem-1706	322	25	π*c42	π*c42	PROPN
eurjchem-1706	322	26	-	-	PUNCT
eurjchem-1706	322	27	c43	c43	PROPN
eurjchem-1706	322	28	,	,	PUNCT
eurjchem-1706	322	29	lp(1	lp(1	PROPN
eurjchem-1706	322	30	)	)	PUNCT
eurjchem-1706	322	31	c3	c3	PROPN
eurjchem-1706	322	32	→	→	SYM
eurjchem-1706	322	33	π*c1	π*c1	PROPN
eurjchem-1706	322	34	-	-	PUNCT
eurjchem-1706	322	35	n4	n4	PROPN
eurjchem-1706	322	36	,	,	PUNCT
eurjchem-1706	322	37	π*c17	π*c17	NOUN
eurjchem-1706	322	38	-	-	PUNCT
eurjchem-1706	322	39	n18→	n18→	ADJ
eurjchem-1706	322	40	π*c31	π*c31	ADV
eurjchem-1706	322	41	-	-	PUNCT
eurjchem-1706	322	42	c32,and	c32,and	NOUN
eurjchem-1706	322	43	lp(1	lp(1	PROPN
eurjchem-1706	322	44	)	)	PUNCT
eurjchem-1706	322	45	n55	n55	NOUN
eurjchem-1706	322	46	→	→	SYM
eurjchem-1706	322	47	π*c53	π*c53	PROPN
eurjchem-1706	322	48	-	-	PUNCT
eurjchem-1706	322	49	n56	n56	NOUN
eurjchem-1706	322	50	,	,	PUNCT
eurjchem-1706	322	51	for	for	ADP
eurjchem-1706	322	52	compound	compound	NOUN
eurjchem-1706	322	53	4	4	NUM
eurjchem-1706	322	54	is	be	AUX
eurjchem-1706	322	55	291.80	291.80	NUM
eurjchem-1706	322	56	,	,	PUNCT
eurjchem-1706	322	57	210.17	210.17	NUM
eurjchem-1706	322	58	,	,	PUNCT
eurjchem-1706	322	59	130.35	130.35	NUM
eurjchem-1706	322	60	,	,	PUNCT
eurjchem-1706	322	61	and	and	CCONJ
eurjchem-1706	322	62	29.59	29.59	NUM
eurjchem-1706	322	63	kcal	kcal	NOUN
eurjchem-1706	322	64	/	/	SYM
eurjchem-1706	322	65	mol	mol	PROPN
eurjchem-1706	322	66	,	,	PUNCT
eurjchem-1706	322	67	respectively	respectively	ADV
eurjchem-1706	322	68	.	.	PUNCT
eurjchem-1706	323	1	nbo	nbo	NOUN
eurjchem-1706	323	2	analysis	analysis	NOUN
eurjchem-1706	323	3	of	of	ADP
eurjchem-1706	323	4	the	the	DET
eurjchem-1706	323	5	p	p	PROPN
eurjchem-1706	323	6	-	-	PUNCT
eurjchem-1706	323	7	no2	no2	NOUN
eurjchem-1706	323	8	derivative	derivative	ADJ
eurjchem-1706	323	9	table	table	NOUN
eurjchem-1706	323	10	5	5	NUM
eurjchem-1706	323	11	indicates	indicate	VERB
eurjchem-1706	323	12	that	that	SCONJ
eurjchem-1706	323	13	it	it	PRON
eurjchem-1706	323	14	retained	retain	VERB
eurjchem-1706	323	15	the	the	DET
eurjchem-1706	323	16	extended	extended	ADJ
eurjchem-1706	323	17	conjugation	conjugation	NOUN
eurjchem-1706	323	18	of	of	ADP
eurjchem-1706	323	19	compound	compound	NOUN
eurjchem-1706	323	20	1	1	NUM
eurjchem-1706	323	21	as	as	SCONJ
eurjchem-1706	323	22	revealed	reveal	VERB
eurjchem-1706	323	23	by	by	ADP
eurjchem-1706	323	24	the	the	DET
eurjchem-1706	323	25	interaction	interaction	NOUN
eurjchem-1706	323	26	of	of	ADP
eurjchem-1706	323	27	c	c	PROPN
eurjchem-1706	323	28	–	–	PUNCT
eurjchem-1706	323	29	no2	no2	NOUN
eurjchem-1706	323	30	nbos	nbo	VERB
eurjchem-1706	323	31	with	with	ADP
eurjchem-1706	323	32	those	those	PRON
eurjchem-1706	323	33	of	of	ADP
eurjchem-1706	323	34	both	both	DET
eurjchem-1706	323	35	phenyl	phenyl	NOUN
eurjchem-1706	323	36	rings	ring	NOUN
eurjchem-1706	323	37	.	.	PUNCT
eurjchem-1706	324	1	furthermore	furthermore	ADV
eurjchem-1706	324	2	,	,	PUNCT
eurjchem-1706	324	3	the	the	DET
eurjchem-1706	324	4	interaction	interaction	NOUN
eurjchem-1706	324	5	of	of	ADP
eurjchem-1706	324	6	the	the	DET
eurjchem-1706	324	7	no2	no2	NOUN
eurjchem-1706	324	8	orbital	orbital	NOUN
eurjchem-1706	324	9	’s	’	VERB
eurjchem-1706	324	10	with	with	ADP
eurjchem-1706	324	11	the	the	DET
eurjchem-1706	324	12	c2	c2	PROPN
eurjchem-1706	324	13	–	–	PUNCT
eurjchem-1706	324	14	c16	c16	PROPN
eurjchem-1706	324	15	σ	σ	PROPN
eurjchem-1706	324	16	*	*	PROPN
eurjchem-1706	324	17	orbital	orbital	NOUN
eurjchem-1706	324	18	is	be	AUX
eurjchem-1706	324	19	marked	mark	VERB
eurjchem-1706	324	20	.	.	PUNCT
eurjchem-1706	325	1	the	the	DET
eurjchem-1706	325	2	population	population	NOUN
eurjchem-1706	325	3	of	of	ADP
eurjchem-1706	325	4	the	the	DET
eurjchem-1706	325	5	nbo	nbo	PROPN
eurjchem-1706	325	6	c45	c45	PROPN
eurjchem-1706	325	7	–	–	PUNCT
eurjchem-1706	325	8	c49	c49	NOUN
eurjchem-1706	325	9	,	,	PUNCT
eurjchem-1706	325	10	c31	c31	NOUN
eurjchem-1706	325	11	–	–	PUNCT
eurjchem-1706	325	12	c32	c32	NOUN
eurjchem-1706	325	13	,	,	PUNCT
eurjchem-1706	325	14	and	and	CCONJ
eurjchem-1706	325	15	lp(1	lp(1	PROPN
eurjchem-1706	325	16	)	)	PUNCT
eurjchem-1706	325	17	c3	c3	NOUN
eurjchem-1706	325	18	reflecting	reflect	VERB
eurjchem-1706	325	19	a	a	DET
eurjchem-1706	325	20	charge	charge	NOUN
eurjchem-1706	325	21	transfer	transfer	NOUN
eurjchem-1706	325	22	away	away	ADV
eurjchem-1706	325	23	from	from	ADP
eurjchem-1706	325	24	bisspiropipridinon	bisspiropipridinon	NOUN
eurjchem-1706	325	25	/	/	SYM
eurjchem-1706	325	26	pyrazole	pyrazole	NOUN
eurjchem-1706	325	27	.	.	PUNCT
eurjchem-1706	326	1	3.11	3.11	NUM
eurjchem-1706	326	2	.	.	PUNCT
eurjchem-1706	327	1	electronic	electronic	ADJ
eurjchem-1706	327	2	absorption	absorption	NOUN
eurjchem-1706	327	3	spectra	spectra	NOUN
eurjchem-1706	327	4	of	of	ADP
eurjchem-1706	327	5	compound	compound	NOUN
eurjchem-1706	327	6	5	5	NUM
eurjchem-1706	327	7	introducing	introduce	VERB
eurjchem-1706	327	8	two	two	NUM
eurjchem-1706	327	9	cl	cl	NOUN
eurjchem-1706	327	10	-	-	PUNCT
eurjchem-1706	327	11	atom	atom	NOUN
eurjchem-1706	327	12	in	in	ADP
eurjchem-1706	327	13	position	position	NOUN
eurjchem-1706	327	14	two	two	NUM
eurjchem-1706	327	15	x	x	NOUN
eurjchem-1706	327	16	in	in	ADP
eurjchem-1706	327	17	two	two	NUM
eurjchem-1706	327	18	ph	ph	NOUN
eurjchem-1706	327	19	-	-	PUNCT
eurjchem-1706	327	20	x	x	NOUN
eurjchem-1706	327	21	of	of	ADP
eurjchem-1706	327	22	compound	compound	NOUN
eurjchem-1706	327	23	1	1	NUM
eurjchem-1706	327	24	,	,	PUNCT
eurjchem-1706	327	25	results	result	NOUN
eurjchem-1706	327	26	in	in	ADP
eurjchem-1706	327	27	the	the	DET
eurjchem-1706	327	28	formation	formation	NOUN
eurjchem-1706	327	29	of	of	ADP
eurjchem-1706	327	30	compound	compound	NOUN
eurjchem-1706	327	31	5	5	NUM
eurjchem-1706	327	32	.	.	PUNCT
eurjchem-1706	328	1	the	the	DET
eurjchem-1706	328	2	experimental	experimental	ADJ
eurjchem-1706	328	3	and	and	CCONJ
eurjchem-1706	328	4	theoretical	theoretical	ADJ
eurjchem-1706	328	5	electronic	electronic	ADJ
eurjchem-1706	328	6	absorption	absorption	NOUN
eurjchem-1706	328	7	spectra	spectra	NOUN
eurjchem-1706	328	8	of	of	ADP
eurjchem-1706	328	9	compound	compound	NOUN
eurjchem-1706	328	10	5	5	NUM
eurjchem-1706	328	11	in	in	ADP
eurjchem-1706	328	12	dioxane	dioxane	NOUN
eurjchem-1706	328	13	and	and	CCONJ
eurjchem-1706	328	14	ethanol	ethanol	NOUN
eurjchem-1706	328	15	are	be	AUX
eurjchem-1706	328	16	shown	show	VERB
eurjchem-1706	328	17	in	in	ADP
eurjchem-1706	328	18	figure	figure	NOUN
eurjchem-1706	328	19	13	13	NUM
eurjchem-1706	328	20	and	and	CCONJ
eurjchem-1706	328	21	table	table	NOUN
eurjchem-1706	328	22	s5	s5	PROPN
eurjchem-1706	328	23	.	.	PUNCT
eurjchem-1706	329	1	the	the	DET
eurjchem-1706	329	2	experimental	experimental	ADJ
eurjchem-1706	329	3	spectrum	spectrum	NOUN
eurjchem-1706	329	4	of	of	ADP
eurjchem-1706	329	5	compound	compound	NOUN
eurjchem-1706	329	6	5	5	NUM
eurjchem-1706	329	7	in	in	ADP
eurjchem-1706	329	8	dioxane	dioxane	NOUN
eurjchem-1706	329	9	is	be	AUX
eurjchem-1706	329	10	composed	compose	VERB
eurjchem-1706	329	11	of	of	ADP
eurjchem-1706	329	12	two	two	NUM
eurjchem-1706	329	13	bands	band	NOUN
eurjchem-1706	329	14	appearing	appear	VERB
eurjchem-1706	329	15	at	at	ADP
eurjchem-1706	329	16	353	353	NUM
eurjchem-1706	329	17	and	and	CCONJ
eurjchem-1706	329	18	298	298	NUM
eurjchem-1706	329	19	nm	nm	NOUN
eurjchem-1706	329	20	,	,	PUNCT
eurjchem-1706	329	21	respectively	respectively	ADV
eurjchem-1706	329	22	.	.	PUNCT
eurjchem-1706	330	1	compound	compound	NOUN
eurjchem-1706	330	2	5	5	NUM
eurjchem-1706	330	3	in	in	ADP
eurjchem-1706	330	4	ethanol	ethanol	NOUN
eurjchem-1706	330	5	exhibits	exhibit	VERB
eurjchem-1706	330	6	two	two	NUM
eurjchem-1706	330	7	bands	band	NOUN
eurjchem-1706	330	8	at	at	ADP
eurjchem-1706	330	9	349	349	NUM
eurjchem-1706	330	10	and	and	CCONJ
eurjchem-1706	330	11	295	295	NUM
eurjchem-1706	330	12	nm	nm	NOUN
eurjchem-1706	330	13	.	.	PUNCT
eurjchem-1706	331	1	the	the	DET
eurjchem-1706	331	2	change	change	NOUN
eurjchem-1706	331	3	of	of	ADP
eurjchem-1706	331	4	solvent	solvent	ADJ
eurjchem-1706	331	5	polarity	polarity	NOUN
eurjchem-1706	331	6	results	result	VERB
eurjchem-1706	331	7	in	in	ADP
eurjchem-1706	331	8	a	a	DET
eurjchem-1706	331	9	slight	slight	ADJ
eurjchem-1706	331	10	blue	blue	ADJ
eurjchem-1706	331	11	shift	shift	NOUN
eurjchem-1706	331	12	for	for	ADP
eurjchem-1706	331	13	all	all	DET
eurjchem-1706	331	14	bands	band	NOUN
eurjchem-1706	331	15	.	.	PUNCT
eurjchem-1706	332	1	2018	2018	NUM
eurjchem-1706	332	2	–	–	PUNCT
eurjchem-1706	332	3	european	european	ADJ
eurjchem-1706	332	4	journal	journal	NOUN
eurjchem-1706	332	5	of	of	ADP
eurjchem-1706	332	6	chemistry	chemistry	NOUN
eurjchem-1706	332	7	–	–	PUNCT
eurjchem-1706	332	8	cc	cc	NOUN
eurjchem-1706	332	9	by	by	ADP
eurjchem-1706	332	10	nc	nc	PROPN
eurjchem-1706	332	11	–	–	PUNCT
eurjchem-1706	332	12	doi	doi	PROPN
eurjchem-1706	332	13	:	:	PUNCT
eurjchem-1706	332	14	10.5155	10.5155	NUM
eurjchem-1706	332	15	/	/	SYM
eurjchem-1706	332	16	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	332	17	-	-	PUNCT
eurjchem-1706	332	18	302.1706	302.1706	NUM
eurjchem-1706	332	19	300	300	NUM
eurjchem-1706	332	20	shimaa	shimaa	NOUN
eurjchem-1706	332	21	abdel	abdel	PROPN
eurjchem-1706	332	22	halim	halim	PROPN
eurjchem-1706	332	23	/	/	SYM
eurjchem-1706	332	24	european	european	PROPN
eurjchem-1706	332	25	journal	journal	PROPN
eurjchem-1706	332	26	of	of	ADP
eurjchem-1706	332	27	chemistry	chemistry	NOUN
eurjchem-1706	332	28	9	9	NUM
eurjchem-1706	332	29	(	(	PUNCT
eurjchem-1706	332	30	4	4	NUM
eurjchem-1706	332	31	)	)	PUNCT
eurjchem-1706	332	32	(	(	PUNCT
eurjchem-1706	332	33	2018	2018	NUM
eurjchem-1706	332	34	)	)	PUNCT
eurjchem-1706	332	35	287	287	NUM
eurjchem-1706	332	36	-	-	SYM
eurjchem-1706	332	37	302	302	NUM
eurjchem-1706	332	38	table	table	NOUN
eurjchem-1706	332	39	6	6	NUM
eurjchem-1706	332	40	.	.	PUNCT
eurjchem-1706	332	41	antimicrobial	antimicrobial	ADJ
eurjchem-1706	332	42	activity	activity	NOUN
eurjchem-1706	332	43	for	for	ADP
eurjchem-1706	332	44	the	the	DET
eurjchem-1706	332	45	studied	study	VERB
eurjchem-1706	332	46	compounds	compound	NOUN
eurjchem-1706	332	47	2	2	NUM
eurjchem-1706	332	48	-	-	SYM
eurjchem-1706	332	49	5	5	NUM
eurjchem-1706	332	50	.	.	PUNCT
eurjchem-1706	332	51	compounds	compound	VERB
eurjchem-1706	332	52	diameter	diameter	NOUN
eurjchem-1706	332	53	of	of	ADP
eurjchem-1706	332	54	inhibition	inhibition	NOUN
eurjchem-1706	332	55	zone	zone	NOUN
eurjchem-1706	332	56	(	(	PUNCT
eurjchem-1706	332	57	mm	mm	NOUN
eurjchem-1706	332	58	)	)	PUNCT
eurjchem-1706	332	59	at	at	ADP
eurjchem-1706	332	60	conc	conc	NOUN
eurjchem-1706	332	61	.	.	PUNCT
eurjchem-1706	333	1	of	of	ADP
eurjchem-1706	333	2	μg	μg	PROPN
eurjchem-1706	333	3	/	/	SYM
eurjchem-1706	333	4	ml	ml	NOUN
eurjchem-1706	333	5	gram	gram	NOUN
eurjchem-1706	333	6	(	(	PUNCT
eurjchem-1706	333	7	+	+	NOUN
eurjchem-1706	333	8	)	)	PUNCT
eurjchem-1706	333	9	gram	gram	NOUN
eurjchem-1706	333	10	(	(	PUNCT
eurjchem-1706	333	11	-	-	PUNCT
eurjchem-1706	333	12	)	)	PUNCT
eurjchem-1706	333	13	fungus	fungus	PROPN
eurjchem-1706	333	14	s.	s.	PROPN
eurjchem-1706	333	15	aureus	aureus	PROPN
eurjchem-1706	333	16	e.	e.	PROPN
eurjchem-1706	333	17	coli	coli	PROPN
eurjchem-1706	333	18	k.	k.	PROPN
eurjchem-1706	333	19	pneumonia	pneumonia	PROPN
eurjchem-1706	333	20	p.	p.	PROPN
eurjchem-1706	333	21	vulgaris	vulgaris	PROPN
eurjchem-1706	333	22	c.	c.	NOUN
eurjchem-1706	333	23	albicans	albican	VERB
eurjchem-1706	333	24	2	2	NUM
eurjchem-1706	333	25	10	10	NUM
eurjchem-1706	333	26	9	9	NUM
eurjchem-1706	333	27	10	10	NUM
eurjchem-1706	333	28	10	10	NUM
eurjchem-1706	333	29	10	10	NUM
eurjchem-1706	333	30	3	3	NUM
eurjchem-1706	333	31	11	11	NUM
eurjchem-1706	333	32	10	10	NUM
eurjchem-1706	333	33	9	9	NUM
eurjchem-1706	333	34	11	11	NUM
eurjchem-1706	333	35	12	12	NUM
eurjchem-1706	333	36	4	4	NUM
eurjchem-1706	333	37	17	17	NUM
eurjchem-1706	333	38	18	18	NUM
eurjchem-1706	333	39	15	15	NUM
eurjchem-1706	333	40	19	19	NUM
eurjchem-1706	333	41	16	16	NUM
eurjchem-1706	333	42	5	5	NUM
eurjchem-1706	333	43	12	12	NUM
eurjchem-1706	333	44	11	11	NUM
eurjchem-1706	333	45	10	10	NUM
eurjchem-1706	333	46	12	12	NUM
eurjchem-1706	333	47	12	12	NUM
eurjchem-1706	333	48	doxymycin	doxymycin	NOUN
eurjchem-1706	333	49	a	a	DET
eurjchem-1706	333	50	14	14	NUM
eurjchem-1706	333	51	15	15	NUM
eurjchem-1706	333	52	15	15	NUM
eurjchem-1706	333	53	15	15	NUM
eurjchem-1706	333	54	fluconazole	fluconazole	NOUN
eurjchem-1706	333	55	b	b	PROPN
eurjchem-1706	333	56	14	14	NUM
eurjchem-1706	333	57	a	a	DET
eurjchem-1706	333	58	antibacterial	antibacterial	ADJ
eurjchem-1706	333	59	standard	standard	NOUN
eurjchem-1706	333	60	.	.	PUNCT
eurjchem-1706	334	1	b	b	PROPN
eurjchem-1706	334	2	antifungal	antifungal	PROPN
eurjchem-1706	334	3	standard	standard	PROPN
eurjchem-1706	334	4	.	.	PUNCT
eurjchem-1706	335	1	figure	figure	NOUN
eurjchem-1706	335	2	13	13	NUM
eurjchem-1706	335	3	.	.	PUNCT
eurjchem-1706	336	1	electronic	electronic	ADJ
eurjchem-1706	336	2	absorption	absorption	NOUN
eurjchem-1706	336	3	spectra	spectra	NOUN
eurjchem-1706	336	4	of	of	ADP
eurjchem-1706	336	5	compound	compound	NOUN
eurjchem-1706	336	6	5	5	NUM
eurjchem-1706	336	7	,	,	PUNCT
eurjchem-1706	336	8	(	(	PUNCT
eurjchem-1706	336	9	a	a	X
eurjchem-1706	336	10	)	)	PUNCT
eurjchem-1706	336	11	theoretical	theoretical	ADJ
eurjchem-1706	336	12	in	in	ADP
eurjchem-1706	336	13	gas	gas	NOUN
eurjchem-1706	336	14	phase	phase	NOUN
eurjchem-1706	336	15	,	,	PUNCT
eurjchem-1706	336	16	(	(	PUNCT
eurjchem-1706	336	17	b	b	X
eurjchem-1706	336	18	)	)	PUNCT
eurjchem-1706	336	19	theoretical	theoretical	ADJ
eurjchem-1706	336	20	in	in	ADP
eurjchem-1706	336	21	ethanol	ethanol	NOUN
eurjchem-1706	336	22	,	,	PUNCT
eurjchem-1706	336	23	(	(	PUNCT
eurjchem-1706	336	24	c	c	X
eurjchem-1706	336	25	)	)	PUNCT
eurjchem-1706	336	26	theoretical	theoretical	ADJ
eurjchem-1706	336	27	in	in	ADP
eurjchem-1706	336	28	dioxane	dioxane	NOUN
eurjchem-1706	336	29	,	,	PUNCT
eurjchem-1706	336	30	(	(	PUNCT
eurjchem-1706	336	31	d	d	X
eurjchem-1706	336	32	)	)	PUNCT
eurjchem-1706	336	33	experimental	experimental	ADJ
eurjchem-1706	336	34	in	in	ADP
eurjchem-1706	336	35	ethanol	ethanol	NOUN
eurjchem-1706	336	36	,	,	PUNCT
eurjchem-1706	336	37	(	(	PUNCT
eurjchem-1706	336	38	e	e	NOUN
eurjchem-1706	336	39	)	)	PUNCT
eurjchem-1706	336	40	experimental	experimental	ADJ
eurjchem-1706	336	41	in	in	ADP
eurjchem-1706	336	42	dioxane	dioxane	NOUN
eurjchem-1706	336	43	.	.	PUNCT
eurjchem-1706	337	1	the	the	DET
eurjchem-1706	337	2	intensity	intensity	NOUN
eurjchem-1706	337	3	of	of	ADP
eurjchem-1706	337	4	all	all	DET
eurjchem-1706	337	5	bands	band	NOUN
eurjchem-1706	337	6	is	be	AUX
eurjchem-1706	337	7	increase	increase	VERB
eurjchem-1706	337	8	upon	upon	SCONJ
eurjchem-1706	337	9	increasing	increase	VERB
eurjchem-1706	337	10	solvent	solvent	ADJ
eurjchem-1706	337	11	polarity	polarity	NOUN
eurjchem-1706	337	12	.	.	PUNCT
eurjchem-1706	338	1	all	all	DET
eurjchem-1706	338	2	bands	band	NOUN
eurjchem-1706	338	3	are	be	AUX
eurjchem-1706	338	4	assigned	assign	VERB
eurjchem-1706	338	5	to	to	PART
eurjchem-1706	338	6	have	have	VERB
eurjchem-1706	338	7	π	π	NOUN
eurjchem-1706	338	8	-	-	PUNCT
eurjchem-1706	338	9	π	π	PROPN
eurjchem-1706	338	10	*	*	PROPN
eurjchem-1706	338	11	character	character	NOUN
eurjchem-1706	338	12	.	.	PUNCT
eurjchem-1706	339	1	the	the	DET
eurjchem-1706	339	2	observed	observe	VERB
eurjchem-1706	339	3	uv	uv	NOUN
eurjchem-1706	339	4	spectra	spectra	NOUN
eurjchem-1706	339	5	of	of	ADP
eurjchem-1706	339	6	compound	compound	NOUN
eurjchem-1706	339	7	5	5	NUM
eurjchem-1706	339	8	in	in	ADP
eurjchem-1706	339	9	dioxane	dioxane	NOUN
eurjchem-1706	339	10	is	be	AUX
eurjchem-1706	339	11	interpreted	interpret	VERB
eurjchem-1706	339	12	by	by	ADP
eurjchem-1706	339	13	using	use	VERB
eurjchem-1706	339	14	cam	cam	PROPN
eurjchem-1706	339	15	/	/	SYM
eurjchem-1706	339	16	b3lyp/6	b3lyp/6	PROPN
eurjchem-1706	339	17	-	-	NOUN
eurjchem-1706	339	18	311g(d	311g(d	NUM
eurjchem-1706	339	19	,	,	PUNCT
eurjchem-1706	339	20	p	p	NOUN
eurjchem-1706	339	21	)	)	PUNCT
eurjchem-1706	339	22	vertical	vertical	ADJ
eurjchem-1706	339	23	excitation	excitation	NOUN
eurjchem-1706	339	24	calculations	calculation	NOUN
eurjchem-1706	339	25	,	,	PUNCT
eurjchem-1706	339	26	which	which	PRON
eurjchem-1706	339	27	gives	give	VERB
eurjchem-1706	339	28	excitations	excitation	NOUN
eurjchem-1706	339	29	at	at	ADP
eurjchem-1706	339	30	342.9	342.9	NUM
eurjchem-1706	339	31	nm	nm	NOUN
eurjchem-1706	339	32	(	(	PUNCT
eurjchem-1706	339	33	state	state	NOUN
eurjchem-1706	339	34	i	i	PROPN
eurjchem-1706	339	35	)	)	PUNCT
eurjchem-1706	339	36	,	,	PUNCT
eurjchem-1706	339	37	311.1	311.1	NUM
eurjchem-1706	339	38	nm	nm	NOUN
eurjchem-1706	339	39	(	(	PUNCT
eurjchem-1706	339	40	state	state	NOUN
eurjchem-1706	339	41	ii	ii	PROPN
eurjchem-1706	339	42	)	)	PUNCT
eurjchem-1706	339	43	,	,	PUNCT
eurjchem-1706	339	44	303.5	303.5	NUM
eurjchem-1706	339	45	nm	nm	NOUN
eurjchem-1706	339	46	(	(	PUNCT
eurjchem-1706	339	47	state	state	NOUN
eurjchem-1706	339	48	iii	iii	PROPN
eurjchem-1706	339	49	)	)	PUNCT
eurjchem-1706	339	50	,	,	PUNCT
eurjchem-1706	339	51	292.6	292.6	NUM
eurjchem-1706	339	52	nm	nm	NOUN
eurjchem-1706	339	53	(	(	PUNCT
eurjchem-1706	339	54	state	state	NOUN
eurjchem-1706	339	55	iv	iv	NUM
eurjchem-1706	339	56	)	)	PUNCT
eurjchem-1706	339	57	,	,	PUNCT
eurjchem-1706	339	58	and	and	CCONJ
eurjchem-1706	339	59	276.8	276.8	NUM
eurjchem-1706	339	60	nm	nm	NOUN
eurjchem-1706	339	61	(	(	PUNCT
eurjchem-1706	339	62	state	state	NOUN
eurjchem-1706	339	63	v	v	NOUN
eurjchem-1706	339	64	)	)	PUNCT
eurjchem-1706	339	65	nm	nm	NOUN
eurjchem-1706	339	66	,	,	PUNCT
eurjchem-1706	339	67	respectively	respectively	ADV
eurjchem-1706	339	68	,	,	PUNCT
eurjchem-1706	339	69	which	which	PRON
eurjchem-1706	339	70	shows	show	VERB
eurjchem-1706	339	71	a	a	DET
eurjchem-1706	339	72	good	good	ADJ
eurjchem-1706	339	73	agreement	agreement	NOUN
eurjchem-1706	339	74	with	with	ADP
eurjchem-1706	339	75	the	the	DET
eurjchem-1706	339	76	observed	observe	VERB
eurjchem-1706	339	77	spectra	spectra	NOUN
eurjchem-1706	339	78	.	.	PUNCT
eurjchem-1706	340	1	the	the	DET
eurjchem-1706	340	2	theoretical	theoretical	ADJ
eurjchem-1706	340	3	transition	transition	NOUN
eurjchem-1706	340	4	of	of	ADP
eurjchem-1706	340	5	the	the	DET
eurjchem-1706	340	6	first	first	ADJ
eurjchem-1706	340	7	band	band	NOUN
eurjchem-1706	340	8	in	in	ADP
eurjchem-1706	340	9	dioxane	dioxane	NOUN
eurjchem-1706	340	10	involves	involve	VERB
eurjchem-1706	340	11	orbital	orbital	ADJ
eurjchem-1706	340	12	’s	’s	PART
eurjchem-1706	340	13	φ196	φ196	PROPN
eurjchem-1706	340	14	and	and	CCONJ
eurjchem-1706	340	15	φ199	φ199	NUM
eurjchem-1706	340	16	,	,	PUNCT
eurjchem-1706	340	17	showing	show	VERB
eurjchem-1706	340	18	a	a	DET
eurjchem-1706	340	19	good	good	ADJ
eurjchem-1706	340	20	agreement	agreement	NOUN
eurjchem-1706	340	21	between	between	ADP
eurjchem-1706	340	22	the	the	DET
eurjchem-1706	340	23	observed	observed	ADJ
eurjchem-1706	340	24	and	and	CCONJ
eurjchem-1706	340	25	the	the	DET
eurjchem-1706	340	26	calculated	calculated	ADJ
eurjchem-1706	340	27	wavelengths	wavelength	NOUN
eurjchem-1706	340	28	.	.	PUNCT
eurjchem-1706	341	1	theoretical	theoretical	ADJ
eurjchem-1706	341	2	transitions	transition	NOUN
eurjchem-1706	341	3	in	in	ADP
eurjchem-1706	341	4	the	the	DET
eurjchem-1706	341	5	gas	gas	NOUN
eurjchem-1706	341	6	phase	phase	NOUN
eurjchem-1706	341	7	give	give	VERB
eurjchem-1706	341	8	a	a	DET
eurjchem-1706	341	9	vertical	vertical	ADJ
eurjchem-1706	341	10	excitation	excitation	NOUN
eurjchem-1706	341	11	at	at	ADP
eurjchem-1706	341	12	343.5	343.5	NUM
eurjchem-1706	341	13	nm	nm	NOUN
eurjchem-1706	341	14	(	(	PUNCT
eurjchem-1706	341	15	state	state	NOUN
eurjchem-1706	341	16	i	i	PROPN
eurjchem-1706	341	17	)	)	PUNCT
eurjchem-1706	341	18	,	,	PUNCT
eurjchem-1706	341	19	which	which	PRON
eurjchem-1706	341	20	is	be	AUX
eurjchem-1706	341	21	about	about	ADV
eurjchem-1706	341	22	9.5	9.5	NUM
eurjchem-1706	341	23	nm	nm	ADV
eurjchem-1706	341	24	lower	low	ADJ
eurjchem-1706	341	25	than	than	ADP
eurjchem-1706	341	26	the	the	DET
eurjchem-1706	341	27	experimental	experimental	ADJ
eurjchem-1706	341	28	wavelength	wavelength	NOUN
eurjchem-1706	341	29	,	,	PUNCT
eurjchem-1706	341	30	where	where	SCONJ
eurjchem-1706	341	31	it	it	PRON
eurjchem-1706	341	32	involves	involve	VERB
eurjchem-1706	341	33	the	the	DET
eurjchem-1706	341	34	same	same	ADJ
eurjchem-1706	341	35	orbitals	orbital	NOUN
eurjchem-1706	341	36	as	as	ADP
eurjchem-1706	341	37	in	in	ADP
eurjchem-1706	341	38	dioxane	dioxane	NOUN
eurjchem-1706	341	39	.	.	PUNCT
eurjchem-1706	342	1	theoretical	theoretical	ADJ
eurjchem-1706	342	2	vertical	vertical	ADJ
eurjchem-1706	342	3	excitation	excitation	NOUN
eurjchem-1706	342	4	calculations	calculation	NOUN
eurjchem-1706	342	5	in	in	ADP
eurjchem-1706	342	6	ethanol	ethanol	NOUN
eurjchem-1706	342	7	give	give	VERB
eurjchem-1706	342	8	λmax	λmax	NOUN
eurjchem-1706	342	9	of	of	ADP
eurjchem-1706	342	10	this	this	DET
eurjchem-1706	342	11	band	band	NOUN
eurjchem-1706	342	12	at	at	ADP
eurjchem-1706	342	13	340.6	340.6	NUM
eurjchem-1706	342	14	nm	nm	NOUN
eurjchem-1706	342	15	(	(	PUNCT
eurjchem-1706	342	16	state	state	NOUN
eurjchem-1706	342	17	i	i	PROPN
eurjchem-1706	342	18	)	)	PUNCT
eurjchem-1706	342	19	,	,	PUNCT
eurjchem-1706	342	20	which	which	PRON
eurjchem-1706	342	21	shows	show	VERB
eurjchem-1706	342	22	a	a	DET
eurjchem-1706	342	23	fair	fair	ADJ
eurjchem-1706	342	24	agreement	agreement	NOUN
eurjchem-1706	342	25	,	,	PUNCT
eurjchem-1706	342	26	implying	imply	VERB
eurjchem-1706	342	27	that	that	SCONJ
eurjchem-1706	342	28	the	the	DET
eurjchem-1706	342	29	orbitals	orbital	NOUN
eurjchem-1706	342	30	involved	involve	VERB
eurjchem-1706	342	31	in	in	ADP
eurjchem-1706	342	32	this	this	DET
eurjchem-1706	342	33	transition	transition	NOUN
eurjchem-1706	342	34	are	be	AUX
eurjchem-1706	342	35	φ196	φ196	PROPN
eurjchem-1706	342	36	and	and	CCONJ
eurjchem-1706	342	37	φ199	φ199	NUM
eurjchem-1706	342	38	.	.	PUNCT
eurjchem-1706	343	1	the	the	DET
eurjchem-1706	343	2	second	second	ADJ
eurjchem-1706	343	3	band	band	NOUN
eurjchem-1706	343	4	theoretically	theoretically	ADV
eurjchem-1706	343	5	at	at	ADP
eurjchem-1706	343	6	311.1	311.1	NUM
eurjchem-1706	343	7	nm	nm	NOUN
eurjchem-1706	343	8	(	(	PUNCT
eurjchem-1706	343	9	state	state	NOUN
eurjchem-1706	343	10	ii	ii	PROPN
eurjchem-1706	343	11	)	)	PUNCT
eurjchem-1706	343	12	in	in	ADP
eurjchem-1706	343	13	dioxane	dioxane	NOUN
eurjchem-1706	343	14	,	,	PUNCT
eurjchem-1706	343	15	indicating	indicate	VERB
eurjchem-1706	343	16	that	that	SCONJ
eurjchem-1706	343	17	the	the	DET
eurjchem-1706	343	18	orbital	orbital	NOUN
eurjchem-1706	343	19	's	's	PART
eurjchem-1706	343	20	φ197	φ197	PROPN
eurjchem-1706	343	21	and	and	CCONJ
eurjchem-1706	343	22	φ200	φ200	PROPN
eurjchem-1706	343	23	are	be	AUX
eurjchem-1706	343	24	involved	involve	VERB
eurjchem-1706	343	25	in	in	ADP
eurjchem-1706	343	26	this	this	DET
eurjchem-1706	343	27	transition	transition	NOUN
eurjchem-1706	343	28	.	.	PUNCT
eurjchem-1706	344	1	theoretical	theoretical	ADJ
eurjchem-1706	344	2	gas	gas	NOUN
eurjchem-1706	344	3	phase	phase	NOUN
eurjchem-1706	344	4	calculations	calculation	NOUN
eurjchem-1706	344	5	give	give	VERB
eurjchem-1706	344	6	a	a	DET
eurjchem-1706	344	7	wavelength	wavelength	NOUN
eurjchem-1706	344	8	at	at	ADP
eurjchem-1706	344	9	313.5	313.5	NUM
eurjchem-1706	344	10	nm	nm	NOUN
eurjchem-1706	344	11	(	(	PUNCT
eurjchem-1706	344	12	state	state	NOUN
eurjchem-1706	344	13	ii	ii	PROPN
eurjchem-1706	344	14	)	)	PUNCT
eurjchem-1706	344	15	.	.	PUNCT
eurjchem-1706	345	1	this	this	DET
eurjchem-1706	345	2	same	same	ADJ
eurjchem-1706	345	3	band	band	NOUN
eurjchem-1706	345	4	in	in	ADP
eurjchem-1706	345	5	ethanol	ethanol	NOUN
eurjchem-1706	345	6	at	at	ADP
eurjchem-1706	345	7	315.3	315.3	NUM
eurjchem-1706	345	8	nm	nm	NOUN
eurjchem-1706	345	9	(	(	PUNCT
eurjchem-1706	345	10	state	state	NOUN
eurjchem-1706	345	11	ii	ii	PROPN
eurjchem-1706	345	12	)	)	PUNCT
eurjchem-1706	345	13	,	,	PUNCT
eurjchem-1706	345	14	where	where	SCONJ
eurjchem-1706	345	15	the	the	DET
eurjchem-1706	345	16	orbital	orbital	NOUN
eurjchem-1706	345	17	’s	’s	PART
eurjchem-1706	345	18	φ198	φ198	PROPN
eurjchem-1706	345	19	and	and	CCONJ
eurjchem-1706	345	20	φ201	φ201	PROPN
eurjchem-1706	345	21	are	be	AUX
eurjchem-1706	345	22	involved	involve	VERB
eurjchem-1706	345	23	in	in	ADP
eurjchem-1706	345	24	this	this	DET
eurjchem-1706	345	25	transition	transition	NOUN
eurjchem-1706	345	26	.	.	PUNCT
eurjchem-1706	346	1	the	the	DET
eurjchem-1706	346	2	third	third	ADJ
eurjchem-1706	346	3	band	band	NOUN
eurjchem-1706	346	4	theoretically	theoretically	ADV
eurjchem-1706	346	5	at	at	ADP
eurjchem-1706	346	6	303.5	303.5	NUM
eurjchem-1706	346	7	nm	nm	NOUN
eurjchem-1706	346	8	(	(	PUNCT
eurjchem-1706	346	9	state	state	NOUN
eurjchem-1706	346	10	iii	iii	NOUN
eurjchem-1706	346	11	)	)	PUNCT
eurjchem-1706	346	12	in	in	ADP
eurjchem-1706	346	13	dioxane	dioxane	NOUN
eurjchem-1706	346	14	,	,	PUNCT
eurjchem-1706	346	15	indicating	indicate	VERB
eurjchem-1706	346	16	that	that	SCONJ
eurjchem-1706	346	17	the	the	DET
eurjchem-1706	346	18	orbital	orbital	NOUN
eurjchem-1706	346	19	’s	’s	PART
eurjchem-1706	346	20	φ198	φ198	NUM
eurjchem-1706	346	21	and	and	CCONJ
eurjchem-1706	346	22	φ200	φ200	PROPN
eurjchem-1706	346	23	are	be	AUX
eurjchem-1706	346	24	involved	involve	VERB
eurjchem-1706	346	25	in	in	ADP
eurjchem-1706	346	26	this	this	DET
eurjchem-1706	346	27	transition	transition	NOUN
eurjchem-1706	346	28	.	.	PUNCT
eurjchem-1706	347	1	theoretical	theoretical	ADJ
eurjchem-1706	347	2	gas	gas	NOUN
eurjchem-1706	347	3	phase	phase	NOUN
eurjchem-1706	347	4	calculations	calculation	NOUN
eurjchem-1706	347	5	give	give	VERB
eurjchem-1706	347	6	a	a	DET
eurjchem-1706	347	7	wavelength	wavelength	NOUN
eurjchem-1706	347	8	at	at	ADP
eurjchem-1706	347	9	306.3	306.3	NUM
eurjchem-1706	347	10	nm	nm	NOUN
eurjchem-1706	347	11	(	(	PUNCT
eurjchem-1706	347	12	state	state	NOUN
eurjchem-1706	347	13	iii	iii	PROPN
eurjchem-1706	347	14	)	)	PUNCT
eurjchem-1706	347	15	,	,	PUNCT
eurjchem-1706	347	16	this	this	DET
eurjchem-1706	347	17	same	same	ADJ
eurjchem-1706	347	18	band	band	NOUN
eurjchem-1706	347	19	at	at	ADP
eurjchem-1706	347	20	306.0	306.0	NUM
eurjchem-1706	347	21	nm	nm	NOUN
eurjchem-1706	347	22	in	in	ADP
eurjchem-1706	347	23	ethanol	ethanol	NOUN
eurjchem-1706	347	24	.	.	PUNCT
eurjchem-1706	348	1	the	the	DET
eurjchem-1706	348	2	fourth	fourth	ADJ
eurjchem-1706	348	3	state	state	NOUN
eurjchem-1706	348	4	(	(	PUNCT
eurjchem-1706	348	5	ππ*)1	ππ*)1	PROPN
eurjchem-1706	348	6	,	,	PUNCT
eurjchem-1706	348	7	which	which	PRON
eurjchem-1706	348	8	observed	observe	VERB
eurjchem-1706	348	9	at	at	ADP
eurjchem-1706	348	10	298	298	NUM
eurjchem-1706	348	11	nm	nm	NOUN
eurjchem-1706	348	12	in	in	ADP
eurjchem-1706	348	13	dioxane	dioxane	NOUN
eurjchem-1706	348	14	,	,	PUNCT
eurjchem-1706	348	15	is	be	AUX
eurjchem-1706	348	16	reproduced	reproduce	VERB
eurjchem-1706	348	17	theoretically	theoretically	ADV
eurjchem-1706	348	18	at	at	ADP
eurjchem-1706	348	19	292.6	292.6	NUM
eurjchem-1706	348	20	nm	nm	NOUN
eurjchem-1706	348	21	(	(	PUNCT
eurjchem-1706	348	22	state	state	NOUN
eurjchem-1706	348	23	iv	iv	NUM
eurjchem-1706	348	24	)	)	PUNCT
eurjchem-1706	348	25	,	,	PUNCT
eurjchem-1706	348	26	where	where	SCONJ
eurjchem-1706	348	27	the	the	DET
eurjchem-1706	348	28	calculations	calculation	NOUN
eurjchem-1706	348	29	in	in	ADP
eurjchem-1706	348	30	dioxane	dioxane	NOUN
eurjchem-1706	348	31	indicate	indicate	VERB
eurjchem-1706	348	32	that	that	SCONJ
eurjchem-1706	348	33	the	the	DET
eurjchem-1706	348	34	orbital	orbital	NOUN
eurjchem-1706	348	35	’s	’s	PART
eurjchem-1706	348	36	φ198	φ198	NUM
eurjchem-1706	348	37	and	and	CCONJ
eurjchem-1706	348	38	φ202	φ202	PROPN
eurjchem-1706	348	39	are	be	AUX
eurjchem-1706	348	40	involved	involve	VERB
eurjchem-1706	348	41	in	in	ADP
eurjchem-1706	348	42	this	this	DET
eurjchem-1706	348	43	transition	transition	NOUN
eurjchem-1706	348	44	.	.	PUNCT
eurjchem-1706	349	1	gas	gas	NOUN
eurjchem-1706	349	2	phase	phase	NOUN
eurjchem-1706	349	3	calculations	calculation	NOUN
eurjchem-1706	349	4	give	give	VERB
eurjchem-1706	349	5	λmax	λmax	NOUN
eurjchem-1706	349	6	at	at	ADP
eurjchem-1706	349	7	290.3	290.3	NUM
eurjchem-1706	349	8	nm	nm	NOUN
eurjchem-1706	349	9	(	(	PUNCT
eurjchem-1706	349	10	state	state	NOUN
eurjchem-1706	349	11	iv	iv	NUM
eurjchem-1706	349	12	)	)	PUNCT
eurjchem-1706	349	13	.	.	PUNCT
eurjchem-1706	350	1	theoretical	theoretical	ADJ
eurjchem-1706	350	2	calculations	calculation	NOUN
eurjchem-1706	350	3	in	in	ADP
eurjchem-1706	350	4	ethanol	ethanol	NOUN
eurjchem-1706	350	5	show	show	NOUN
eurjchem-1706	350	6	that	that	SCONJ
eurjchem-1706	350	7	,	,	PUNCT
eurjchem-1706	350	8	this	this	DET
eurjchem-1706	350	9	band	band	NOUN
eurjchem-1706	350	10	appears	appear	VERB
eurjchem-1706	350	11	at	at	ADP
eurjchem-1706	350	12	293.3	293.3	NUM
eurjchem-1706	350	13	nm	nm	NOUN
eurjchem-1706	350	14	(	(	PUNCT
eurjchem-1706	350	15	state	state	NOUN
eurjchem-1706	350	16	iv	iv	NUM
eurjchem-1706	350	17	)	)	PUNCT
eurjchem-1706	350	18	,	,	PUNCT
eurjchem-1706	350	19	which	which	PRON
eurjchem-1706	350	20	is	be	AUX
eurjchem-1706	350	21	lower	low	ADJ
eurjchem-1706	350	22	than	than	ADP
eurjchem-1706	350	23	the	the	DET
eurjchem-1706	350	24	experimental	experimental	ADJ
eurjchem-1706	350	25	wavelength	wavelength	NOUN
eurjchem-1706	350	26	.	.	PUNCT
eurjchem-1706	351	1	theoretical	theoretical	ADJ
eurjchem-1706	351	2	gas	gas	NOUN
eurjchem-1706	351	3	phase	phase	NOUN
eurjchem-1706	351	4	wavelength	wavelength	NOUN
eurjchem-1706	351	5	is	be	AUX
eurjchem-1706	351	6	found	find	VERB
eurjchem-1706	351	7	to	to	PART
eurjchem-1706	351	8	be	be	AUX
eurjchem-1706	351	9	lower	low	ADJ
eurjchem-1706	351	10	than	than	ADP
eurjchem-1706	351	11	the	the	DET
eurjchem-1706	351	12	observed	observed	ADJ
eurjchem-1706	351	13	wavelength	wavelength	NOUN
eurjchem-1706	351	14	in	in	ADP
eurjchem-1706	351	15	ethanol	ethanol	NOUN
eurjchem-1706	351	16	.	.	PUNCT
eurjchem-1706	352	1	the	the	DET
eurjchem-1706	352	2	five	five	NUM
eurjchem-1706	352	3	band	band	NOUN
eurjchem-1706	352	4	theoretically	theoretically	ADV
eurjchem-1706	352	5	at	at	ADP
eurjchem-1706	352	6	276.8	276.8	NUM
eurjchem-1706	352	7	nm	nm	NOUN
eurjchem-1706	352	8	(	(	PUNCT
eurjchem-1706	352	9	state	state	NOUN
eurjchem-1706	352	10	v	v	NOUN
eurjchem-1706	352	11	)	)	PUNCT
eurjchem-1706	352	12	in	in	ADP
eurjchem-1706	352	13	dioxane	dioxane	NOUN
eurjchem-1706	352	14	,	,	PUNCT
eurjchem-1706	352	15	indicating	indicate	VERB
eurjchem-1706	352	16	that	that	SCONJ
eurjchem-1706	352	17	the	the	DET
eurjchem-1706	352	18	orbital	orbital	NOUN
eurjchem-1706	352	19	’s	’s	PART
eurjchem-1706	352	20	φ198	φ198	NUM
eurjchem-1706	352	21	and	and	CCONJ
eurjchem-1706	352	22	φ202	φ202	PROPN
eurjchem-1706	352	23	are	be	AUX
eurjchem-1706	352	24	involved	involve	VERB
eurjchem-1706	352	25	in	in	ADP
eurjchem-1706	352	26	this	this	DET
eurjchem-1706	352	27	transition	transition	NOUN
eurjchem-1706	352	28	.	.	PUNCT
eurjchem-1706	353	1	theoretical	theoretical	ADJ
eurjchem-1706	353	2	gas	gas	NOUN
eurjchem-1706	353	3	phase	phase	NOUN
eurjchem-1706	353	4	calculations	calculation	NOUN
eurjchem-1706	353	5	give	give	VERB
eurjchem-1706	353	6	a	a	DET
eurjchem-1706	353	7	wavelength	wavelength	NOUN
eurjchem-1706	353	8	at	at	ADP
eurjchem-1706	353	9	273.8	273.8	NUM
eurjchem-1706	353	10	nm	nm	NOUN
eurjchem-1706	353	11	(	(	PUNCT
eurjchem-1706	353	12	state	state	NOUN
eurjchem-1706	353	13	v	v	NOUN
eurjchem-1706	353	14	)	)	PUNCT
eurjchem-1706	353	15	.	.	PUNCT
eurjchem-1706	354	1	this	this	DET
eurjchem-1706	354	2	same	same	ADJ
eurjchem-1706	354	3	band	band	NOUN
eurjchem-1706	354	4	in	in	ADP
eurjchem-1706	354	5	ethanol	ethanol	NOUN
eurjchem-1706	354	6	at	at	ADP
eurjchem-1706	354	7	275.6	275.6	NUM
eurjchem-1706	354	8	nm	nm	NOUN
eurjchem-1706	354	9	(	(	PUNCT
eurjchem-1706	354	10	state	state	NOUN
eurjchem-1706	354	11	v	v	NOUN
eurjchem-1706	354	12	)	)	PUNCT
eurjchem-1706	354	13	,	,	PUNCT
eurjchem-1706	354	14	where	where	SCONJ
eurjchem-1706	354	15	the	the	DET
eurjchem-1706	354	16	same	same	ADJ
eurjchem-1706	354	17	orbital	orbital	NOUN
eurjchem-1706	354	18	’s	’s	PART
eurjchem-1706	354	19	are	be	AUX
eurjchem-1706	354	20	involved	involve	VERB
eurjchem-1706	354	21	in	in	ADP
eurjchem-1706	354	22	this	this	DET
eurjchem-1706	354	23	transition	transition	NOUN
eurjchem-1706	354	24	.	.	PUNCT
eurjchem-1706	355	1	the	the	DET
eurjchem-1706	355	2	seven	seven	NUM
eurjchem-1706	355	3	orbital	orbital	NOUN
eurjchem-1706	355	4	’s	’s	PART
eurjchem-1706	355	5	φ196	φ196	PROPN
eurjchem-1706	355	6	-	-	PUNCT
eurjchem-1706	355	7	φ202	φ202	PROPN
eurjchem-1706	355	8	,	,	PUNCT
eurjchem-1706	355	9	involved	involve	VERB
eurjchem-1706	355	10	in	in	ADP
eurjchem-1706	355	11	the	the	DET
eurjchem-1706	355	12	theoretical	theoretical	ADJ
eurjchem-1706	355	13	transitions	transition	NOUN
eurjchem-1706	355	14	of	of	ADP
eurjchem-1706	355	15	compound	compound	NOUN
eurjchem-1706	355	16	5	5	NUM
eurjchem-1706	355	17	,	,	PUNCT
eurjchem-1706	355	18	are	be	AUX
eurjchem-1706	355	19	shown	show	VERB
eurjchem-1706	355	20	in	in	ADP
eurjchem-1706	355	21	figure	figure	NOUN
eurjchem-1706	355	22	s5	s5	PROPN
eurjchem-1706	355	23	where	where	SCONJ
eurjchem-1706	355	24	these	these	DET
eurjchem-1706	355	25	bands	band	NOUN
eurjchem-1706	355	26	shows	show	VERB
eurjchem-1706	355	27	a	a	DET
eurjchem-1706	355	28	ct	ct	PROPN
eurjchem-1706	355	29	character	character	NOUN
eurjchem-1706	355	30	,	,	PUNCT
eurjchem-1706	355	31	electron	electron	NOUN
eurjchem-1706	355	32	density	density	NOUN
eurjchem-1706	355	33	delocalization	delocalization	NOUN
eurjchem-1706	355	34	,	,	PUNCT
eurjchem-1706	355	35	and	and	CCONJ
eurjchem-1706	355	36	localization	localization	NOUN
eurjchem-1706	355	37	.	.	PUNCT
eurjchem-1706	356	1	the	the	DET
eurjchem-1706	356	2	results	result	NOUN
eurjchem-1706	356	3	of	of	ADP
eurjchem-1706	356	4	nbo	nbo	NOUN
eurjchem-1706	356	5	analysis	analysis	NOUN
eurjchem-1706	356	6	of	of	ADP
eurjchem-1706	356	7	compound	compound	NOUN
eurjchem-1706	356	8	5	5	NUM
eurjchem-1706	356	9	tabulated	tabulate	VERB
eurjchem-1706	356	10	in	in	ADP
eurjchem-1706	356	11	table	table	NOUN
eurjchem-1706	356	12	5	5	NUM
eurjchem-1706	356	13	indicate	indicate	VERB
eurjchem-1706	356	14	that	that	SCONJ
eurjchem-1706	356	15	there	there	PRON
eurjchem-1706	356	16	is	be	VERB
eurjchem-1706	356	17	a	a	DET
eurjchem-1706	356	18	strong	strong	ADJ
eurjchem-1706	356	19	hyper	hyper	ADJ
eurjchem-1706	356	20	conjugative	conjugative	ADJ
eurjchem-1706	356	21	interactions	interaction	NOUN
eurjchem-1706	356	22	π*c83	π*c83	NOUN
eurjchem-1706	356	23	-	-	PUNCT
eurjchem-1706	356	24	c87	c87	NOUN
eurjchem-1706	356	25	→	→	SYM
eurjchem-1706	356	26	π*c80	π*c80	NOUN
eurjchem-1706	356	27	-	-	PUNCT
eurjchem-1706	356	28	c81	c81	ADJ
eurjchem-1706	356	29	,	,	PUNCT
eurjchem-1706	356	30	lp(1	lp(1	PROPN
eurjchem-1706	356	31	)	)	PUNCT
eurjchem-1706	356	32	c3	c3	PROPN
eurjchem-1706	356	33	→	→	SYM
eurjchem-1706	356	34	π*c1	π*c1	PROPN
eurjchem-1706	356	35	-	-	PUNCT
eurjchem-1706	356	36	n4	n4	PROPN
eurjchem-1706	356	37	,	,	PUNCT
eurjchem-1706	356	38	π*c17	π*c17	PROPN
eurjchem-1706	356	39	-	-	PUNCT
eurjchem-1706	356	40	n18	n18	NOUN
eurjchem-1706	356	41	→	→	PUNCT
eurjchem-1706	356	42	π*c31	π*c31	ADV
eurjchem-1706	356	43	-	-	PUNCT
eurjchem-1706	356	44	c32	c32	NOUN
eurjchem-1706	356	45	,	,	PUNCT
eurjchem-1706	356	46	and	and	CCONJ
eurjchem-1706	356	47	lp(1	lp(1	PROPN
eurjchem-1706	356	48	)	)	PUNCT
eurjchem-1706	356	49	cl92	cl92	PROPN
eurjchem-1706	356	50	→	→	SYM
eurjchem-1706	356	51	π*c45	π*c45	PROPN
eurjchem-1706	356	52	-	-	PUNCT
eurjchem-1706	356	53	c49	c49	NOUN
eurjchem-1706	356	54	,	,	PUNCT
eurjchem-1706	356	55	for	for	ADP
eurjchem-1706	356	56	compound	compound	NOUN
eurjchem-1706	356	57	5	5	NUM
eurjchem-1706	356	58	is	be	AUX
eurjchem-1706	356	59	248.24	248.24	NUM
eurjchem-1706	356	60	,	,	PUNCT
eurjchem-1706	356	61	235.32	235.32	NUM
eurjchem-1706	356	62	,	,	PUNCT
eurjchem-1706	356	63	127.50	127.50	NUM
eurjchem-1706	356	64	and	and	CCONJ
eurjchem-1706	356	65	12.44	12.44	NUM
eurjchem-1706	356	66	kcal	kcal	NOUN
eurjchem-1706	356	67	/	/	SYM
eurjchem-1706	356	68	mol	mol	PROPN
eurjchem-1706	356	69	,	,	PUNCT
eurjchem-1706	356	70	respectively	respectively	ADV
eurjchem-1706	356	71	.	.	PUNCT
eurjchem-1706	357	1	nbo	nbo	NOUN
eurjchem-1706	357	2	analysis	analysis	NOUN
eurjchem-1706	357	3	of	of	ADP
eurjchem-1706	357	4	the	the	DET
eurjchem-1706	357	5	p	p	NOUN
eurjchem-1706	357	6	-	-	PUNCT
eurjchem-1706	357	7	cl	cl	NOUN
eurjchem-1706	357	8	derivative	derivative	ADJ
eurjchem-1706	357	9	table	table	NOUN
eurjchem-1706	357	10	5	5	NUM
eurjchem-1706	357	11	indicates	indicate	VERB
eurjchem-1706	357	12	that	that	SCONJ
eurjchem-1706	357	13	it	it	PRON
eurjchem-1706	357	14	retained	retain	VERB
eurjchem-1706	357	15	the	the	DET
eurjchem-1706	357	16	extended	extended	ADJ
eurjchem-1706	357	17	conjugation	conjugation	NOUN
eurjchem-1706	357	18	of	of	ADP
eurjchem-1706	357	19	compound	compound	NOUN
eurjchem-1706	357	20	1	1	NUM
eurjchem-1706	357	21	as	as	SCONJ
eurjchem-1706	357	22	revealed	reveal	VERB
eurjchem-1706	357	23	by	by	ADP
eurjchem-1706	357	24	the	the	DET
eurjchem-1706	357	25	interaction	interaction	NOUN
eurjchem-1706	357	26	of	of	ADP
eurjchem-1706	357	27	c	c	NOUN
eurjchem-1706	357	28	–	–	PUNCT
eurjchem-1706	357	29	cl	cl	NOUN
eurjchem-1706	357	30	nbos	nbo	NOUN
eurjchem-1706	357	31	with	with	ADP
eurjchem-1706	357	32	those	those	PRON
eurjchem-1706	357	33	of	of	ADP
eurjchem-1706	357	34	both	both	DET
eurjchem-1706	357	35	phenyl	phenyl	NOUN
eurjchem-1706	357	36	rings	ring	NOUN
eurjchem-1706	357	37	.	.	PUNCT
eurjchem-1706	358	1	furthermore	furthermore	ADV
eurjchem-1706	358	2	,	,	PUNCT
eurjchem-1706	358	3	the	the	DET
eurjchem-1706	358	4	interaction	interaction	NOUN
eurjchem-1706	358	5	of	of	ADP
eurjchem-1706	358	6	the	the	DET
eurjchem-1706	358	7	cl	cl	NOUN
eurjchem-1706	358	8	orbital	orbital	NOUN
eurjchem-1706	358	9	's	's	PART
eurjchem-1706	358	10	with	with	ADP
eurjchem-1706	358	11	the	the	DET
eurjchem-1706	358	12	c2	c2	PROPN
eurjchem-1706	358	13	–	–	PUNCT
eurjchem-1706	358	14	c16	c16	PROPN
eurjchem-1706	358	15	σ	σ	PROPN
eurjchem-1706	358	16	*	*	PROPN
eurjchem-1706	358	17	orbital	orbital	NOUN
eurjchem-1706	358	18	is	be	AUX
eurjchem-1706	358	19	marked	mark	VERB
eurjchem-1706	358	20	.	.	PUNCT
eurjchem-1706	359	1	the	the	DET
eurjchem-1706	359	2	population	population	NOUN
eurjchem-1706	359	3	of	of	ADP
eurjchem-1706	359	4	the	the	DET
eurjchem-1706	359	5	nbo	nbo	PROPN
eurjchem-1706	359	6	c83	c83	PROPN
eurjchem-1706	359	7	–	–	PUNCT
eurjchem-1706	359	8	c87	c87	PROPN
eurjchem-1706	359	9	,	,	PUNCT
eurjchem-1706	359	10	c31	c31	NOUN
eurjchem-1706	359	11	–	–	PUNCT
eurjchem-1706	359	12	c32	c32	NOUN
eurjchem-1706	359	13	,	,	PUNCT
eurjchem-1706	359	14	and	and	CCONJ
eurjchem-1706	359	15	lp(1	lp(1	PROPN
eurjchem-1706	359	16	)	)	PUNCT
eurjchem-1706	359	17	c3	c3	NOUN
eurjchem-1706	359	18	reflecting	reflect	VERB
eurjchem-1706	359	19	a	a	DET
eurjchem-1706	359	20	charge	charge	NOUN
eurjchem-1706	359	21	transfer	transfer	NOUN
eurjchem-1706	359	22	away	away	ADV
eurjchem-1706	359	23	from	from	ADP
eurjchem-1706	359	24	bis	bis	ADJ
eurjchem-1706	359	25	-	-	ADJ
eurjchem-1706	359	26	spiro	spiro	ADJ
eurjchem-1706	359	27	-	-	PUNCT
eurjchem-1706	359	28	pipridinon/	pipridinon/	NUM
eurjchem-1706	359	29	pyrazole	pyrazole	NOUN
eurjchem-1706	359	30	.	.	PUNCT
eurjchem-1706	360	1	3.12	3.12	NUM
eurjchem-1706	360	2	.	.	PUNCT
eurjchem-1706	360	3	antimicrobial	antimicrobial	ADJ
eurjchem-1706	360	4	activity	activity	NOUN
eurjchem-1706	360	5	biological	biological	ADJ
eurjchem-1706	360	6	activities	activity	NOUN
eurjchem-1706	360	7	of	of	ADP
eurjchem-1706	360	8	synthesized	synthesize	VERB
eurjchem-1706	360	9	bis	bis	ADJ
eurjchem-1706	360	10	-	-	ADJ
eurjchem-1706	360	11	spiropipridinon/	spiropipridinon/	NUM
eurjchem-1706	360	12	pyrazole	pyrazole	NOUN
eurjchem-1706	360	13	derivatives	derivative	NOUN
eurjchem-1706	360	14	compounds	compound	NOUN
eurjchem-1706	360	15	were	be	AUX
eurjchem-1706	360	16	studied	study	VERB
eurjchem-1706	360	17	for	for	ADP
eurjchem-1706	360	18	antibacterial	antibacterial	ADJ
eurjchem-1706	360	19	and	and	CCONJ
eurjchem-1706	360	20	antifungal	antifungal	ADJ
eurjchem-1706	360	21	properties	property	NOUN
eurjchem-1706	360	22	against	against	ADP
eurjchem-1706	360	23	different	different	ADJ
eurjchem-1706	360	24	types	type	NOUN
eurjchem-1706	360	25	of	of	ADP
eurjchem-1706	360	26	bacteria	bacteria	NOUN
eurjchem-1706	360	27	;	;	PUNCT
eurjchem-1706	360	28	gram	gram	PROPN
eurjchem-1706	360	29	positive	positive	ADJ
eurjchem-1706	360	30	s.	s.	PROPN
eurjchem-1706	360	31	aureus	aureus	PROPN
eurjchem-1706	360	32	,	,	PUNCT
eurjchem-1706	360	33	and	and	CCONJ
eurjchem-1706	360	34	e.	e.	PROPN
eurjchem-1706	360	35	coli	coli	PROPN
eurjchem-1706	360	36	and	and	CCONJ
eurjchem-1706	360	37	gram	gram	PROPN
eurjchem-1706	360	38	negative	negative	ADJ
eurjchem-1706	360	39	k.	k.	PROPN
eurjchem-1706	360	40	pneumonia	pneumonia	NOUN
eurjchem-1706	360	41	and	and	CCONJ
eurjchem-1706	360	42	p.	p.	NOUN
eurjchem-1706	360	43	vulgaris	vulgaris	NOUN
eurjchem-1706	360	44	,	,	PUNCT
eurjchem-1706	360	45	and	and	CCONJ
eurjchem-1706	360	46	c.	c.	NOUN
eurjchem-1706	360	47	albicans	albican	NOUN
eurjchem-1706	360	48	for	for	ADP
eurjchem-1706	360	49	fungus	fungus	PROPN
eurjchem-1706	360	50	.	.	PUNCT
eurjchem-1706	361	1	results	result	NOUN
eurjchem-1706	361	2	were	be	AUX
eurjchem-1706	361	3	recorded	record	VERB
eurjchem-1706	361	4	by	by	ADP
eurjchem-1706	361	5	measuring	measure	VERB
eurjchem-1706	361	6	the	the	DET
eurjchem-1706	361	7	growth	growth	NOUN
eurjchem-1706	361	8	inhibition	inhibition	NOUN
eurjchem-1706	361	9	(	(	PUNCT
eurjchem-1706	361	10	zone	zone	NOUN
eurjchem-1706	361	11	of	of	ADP
eurjchem-1706	361	12	inhibition	inhibition	NOUN
eurjchem-1706	361	13	)	)	PUNCT
eurjchem-1706	361	14	surrounding	surround	VERB
eurjchem-1706	361	15	the	the	DET
eurjchem-1706	361	16	disc	disc	NOUN
eurjchem-1706	361	17	of	of	ADP
eurjchem-1706	361	18	material	material	NOUN
eurjchem-1706	361	19	.	.	PUNCT
eurjchem-1706	362	1	results	result	NOUN
eurjchem-1706	362	2	of	of	ADP
eurjchem-1706	362	3	mic	mic	NOUN
eurjchem-1706	362	4	are	be	AUX
eurjchem-1706	362	5	summarized	summarize	VERB
eurjchem-1706	362	6	in	in	ADP
eurjchem-1706	362	7	table	table	NOUN
eurjchem-1706	362	8	6	6	NUM
eurjchem-1706	362	9	.	.	PUNCT
eurjchem-1706	363	1	some	some	DET
eurjchem-1706	363	2	antibiotics	antibiotic	NOUN
eurjchem-1706	363	3	were	be	AUX
eurjchem-1706	363	4	evaluated	evaluate	VERB
eurjchem-1706	363	5	for	for	ADP
eurjchem-1706	363	6	their	their	PRON
eurjchem-1706	363	7	antibacterial	antibacterial	ADJ
eurjchem-1706	363	8	activities	activity	NOUN
eurjchem-1706	363	9	and	and	CCONJ
eurjchem-1706	363	10	their	their	PRON
eurjchem-1706	363	11	results	result	NOUN
eurjchem-1706	363	12	were	be	AUX
eurjchem-1706	363	13	found	find	VERB
eurjchem-1706	363	14	ineffective	ineffective	ADJ
eurjchem-1706	363	15	to	to	ADP
eurjchem-1706	363	16	all	all	DET
eurjchem-1706	363	17	bacteria	bacteria	NOUN
eurjchem-1706	363	18	and	and	CCONJ
eurjchem-1706	363	19	fungus	fungus	NOUN
eurjchem-1706	363	20	.	.	PUNCT
eurjchem-1706	364	1	compound	compound	NOUN
eurjchem-1706	364	2	2	2	NUM
eurjchem-1706	364	3	show	show	VERB
eurjchem-1706	364	4	weak	weak	ADJ
eurjchem-1706	364	5	activity	activity	NOUN
eurjchem-1706	364	6	except	except	SCONJ
eurjchem-1706	364	7	for	for	ADP
eurjchem-1706	364	8	both	both	DET
eurjchem-1706	364	9	compounds	compound	NOUN
eurjchem-1706	364	10	4	4	NUM
eurjchem-1706	364	11	,	,	PUNCT
eurjchem-1706	364	12	5	5	NUM
eurjchem-1706	364	13	and	and	CCONJ
eurjchem-1706	364	14	3	3	NUM
eurjchem-1706	364	15	is	be	AUX
eurjchem-1706	364	16	quite	quite	ADV
eurjchem-1706	364	17	effective	effective	ADJ
eurjchem-1706	364	18	against	against	ADP
eurjchem-1706	364	19	e.	e.	PROPN
eurjchem-1706	364	20	coli	coli	PROPN
eurjchem-1706	364	21	,	,	PUNCT
eurjchem-1706	364	22	p.	p.	NOUN
eurjchem-1706	364	23	vulgaris	vulgaris	NOUN
eurjchem-1706	364	24	,	,	PUNCT
eurjchem-1706	364	25	and	and	CCONJ
eurjchem-1706	364	26	c.	c.	NOUN
eurjchem-1706	364	27	albicans	albican	NOUN
eurjchem-1706	364	28	.	.	PUNCT
eurjchem-1706	365	1	antimicrobial	antimicrobial	ADJ
eurjchem-1706	365	2	activity	activity	NOUN
eurjchem-1706	365	3	results	result	NOUN
eurjchem-1706	365	4	revealed	reveal	VERB
eurjchem-1706	365	5	that	that	SCONJ
eurjchem-1706	365	6	compound	compound	NOUN
eurjchem-1706	365	7	4	4	NUM
eurjchem-1706	365	8	has	have	VERB
eurjchem-1706	365	9	a	a	DET
eurjchem-1706	365	10	good	good	ADJ
eurjchem-1706	365	11	potency	potency	NOUN
eurjchem-1706	365	12	against	against	ADP
eurjchem-1706	365	13	all	all	DET
eurjchem-1706	365	14	gram	gram	NOUN
eurjchem-1706	365	15	-	-	PUNCT
eurjchem-1706	365	16	positive	positive	ADJ
eurjchem-1706	365	17	bacteria	bacteria	NOUN
eurjchem-1706	365	18	especially	especially	ADV
eurjchem-1706	365	19	e.	e.	PROPN
eurjchem-1706	365	20	coli	coli	NOUN
eurjchem-1706	365	21	and	and	CCONJ
eurjchem-1706	365	22	all	all	DET
eurjchem-1706	365	23	gram	gram	NOUN
eurjchem-1706	365	24	-	-	PUNCT
eurjchem-1706	365	25	negative	negative	ADJ
eurjchem-1706	365	26	bacteria	bacteria	NOUN
eurjchem-1706	365	27	especially	especially	ADV
eurjchem-1706	365	28	p.	p.	NOUN
eurjchem-1706	365	29	vulgaris	vulgaris	NOUN
eurjchem-1706	365	30	in	in	ADP
eurjchem-1706	365	31	comparison	comparison	NOUN
eurjchem-1706	365	32	2018	2018	NUM
eurjchem-1706	365	33	–	–	PUNCT
eurjchem-1706	365	34	european	european	ADJ
eurjchem-1706	365	35	journal	journal	NOUN
eurjchem-1706	365	36	of	of	ADP
eurjchem-1706	365	37	chemistry	chemistry	NOUN
eurjchem-1706	365	38	–	–	PUNCT
eurjchem-1706	365	39	cc	cc	NOUN
eurjchem-1706	365	40	by	by	ADP
eurjchem-1706	365	41	nc	nc	PROPN
eurjchem-1706	365	42	–	–	PUNCT
eurjchem-1706	365	43	doi	doi	PROPN
eurjchem-1706	365	44	:	:	PUNCT
eurjchem-1706	365	45	10.5155	10.5155	NUM
eurjchem-1706	365	46	/	/	SYM
eurjchem-1706	365	47	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	365	48	-	-	PUNCT
eurjchem-1706	365	49	302.1706	302.1706	NUM
eurjchem-1706	365	50	shimaa	shimaa	NOUN
eurjchem-1706	365	51	abdel	abdel	PROPN
eurjchem-1706	365	52	halim	halim	PROPN
eurjchem-1706	365	53	/	/	SYM
eurjchem-1706	365	54	european	european	PROPN
eurjchem-1706	365	55	journal	journal	PROPN
eurjchem-1706	365	56	of	of	ADP
eurjchem-1706	365	57	chemistry	chemistry	NOUN
eurjchem-1706	365	58	9	9	NUM
eurjchem-1706	365	59	(	(	PUNCT
eurjchem-1706	365	60	4	4	NUM
eurjchem-1706	365	61	)	)	PUNCT
eurjchem-1706	365	62	(	(	PUNCT
eurjchem-1706	365	63	2018	2018	NUM
eurjchem-1706	365	64	)	)	PUNCT
eurjchem-1706	365	65	287	287	NUM
eurjchem-1706	365	66	-	-	SYM
eurjchem-1706	365	67	302	302	NUM
eurjchem-1706	365	68	301	301	NUM
eurjchem-1706	365	69	with	with	ADP
eurjchem-1706	365	70	doxymycin	doxymycin	NOUN
eurjchem-1706	365	71	standard	standard	ADJ
eurjchem-1706	365	72	.	.	PUNCT
eurjchem-1706	366	1	those	those	PRON
eurjchem-1706	366	2	compounds	compound	VERB
eurjchem-1706	366	3	2	2	NUM
eurjchem-1706	366	4	-	-	SYM
eurjchem-1706	366	5	5	5	NUM
eurjchem-1706	366	6	give	give	VERB
eurjchem-1706	366	7	more	more	ADJ
eurjchem-1706	366	8	explanation	explanation	NOUN
eurjchem-1706	366	9	of	of	ADP
eurjchem-1706	366	10	the	the	DET
eurjchem-1706	366	11	high	high	ADJ
eurjchem-1706	366	12	antimicrobial	antimicrobial	ADJ
eurjchem-1706	366	13	activity	activity	NOUN
eurjchem-1706	366	14	against	against	ADP
eurjchem-1706	366	15	all	all	DET
eurjchem-1706	366	16	tested	test	VERB
eurjchem-1706	366	17	bacteria	bacteria	NOUN
eurjchem-1706	366	18	and	and	CCONJ
eurjchem-1706	366	19	fungi	fungus	NOUN
eurjchem-1706	366	20	in	in	ADP
eurjchem-1706	366	21	which	which	PRON
eurjchem-1706	366	22	the	the	DET
eurjchem-1706	366	23	small	small	ADJ
eurjchem-1706	366	24	size	size	NOUN
eurjchem-1706	366	25	of	of	ADP
eurjchem-1706	366	26	compound	compound	NOUN
eurjchem-1706	366	27	4	4	NUM
eurjchem-1706	366	28	increases	increase	VERB
eurjchem-1706	366	29	its	its	PRON
eurjchem-1706	366	30	absorption	absorption	NOUN
eurjchem-1706	366	31	ability	ability	NOUN
eurjchem-1706	366	32	on	on	ADP
eurjchem-1706	366	33	the	the	DET
eurjchem-1706	366	34	surface	surface	NOUN
eurjchem-1706	366	35	of	of	ADP
eurjchem-1706	366	36	the	the	DET
eurjchem-1706	366	37	cell	cell	NOUN
eurjchem-1706	366	38	wall	wall	NOUN
eurjchem-1706	366	39	of	of	ADP
eurjchem-1706	366	40	microorganisms	microorganism	NOUN
eurjchem-1706	366	41	and	and	CCONJ
eurjchem-1706	366	42	the	the	DET
eurjchem-1706	366	43	respiration	respiration	NOUN
eurjchem-1706	366	44	process	process	NOUN
eurjchem-1706	366	45	of	of	ADP
eurjchem-1706	366	46	the	the	DET
eurjchem-1706	366	47	cell	cell	NOUN
eurjchem-1706	366	48	.	.	PUNCT
eurjchem-1706	367	1	hence	hence	ADV
eurjchem-1706	367	2	,	,	PUNCT
eurjchem-1706	367	3	compound	compound	NOUN
eurjchem-1706	367	4	4	4	NUM
eurjchem-1706	367	5	is	be	AUX
eurjchem-1706	367	6	essential	essential	ADJ
eurjchem-1706	367	7	for	for	ADP
eurjchem-1706	367	8	the	the	DET
eurjchem-1706	367	9	growth	growth	NOUN
eurjchem-1706	367	10	-	-	PUNCT
eurjchem-1706	367	11	inhibitor	inhibitor	NOUN
eurjchem-1706	367	12	effect	effect	NOUN
eurjchem-1706	367	13	.	.	PUNCT
eurjchem-1706	368	1	3.13	3.13	NUM
eurjchem-1706	368	2	.	.	PUNCT
eurjchem-1706	368	3	structure	structure	NOUN
eurjchem-1706	368	4	activity	activity	NOUN
eurjchem-1706	368	5	relationship	relationship	NOUN
eurjchem-1706	368	6	(	(	PUNCT
eurjchem-1706	368	7	sar	sar	PROPN
eurjchem-1706	368	8	)	)	PUNCT
eurjchem-1706	368	9	the	the	DET
eurjchem-1706	368	10	biological	biological	ADJ
eurjchem-1706	368	11	activity	activity	NOUN
eurjchem-1706	368	12	of	of	ADP
eurjchem-1706	368	13	the	the	DET
eurjchem-1706	368	14	bis	bis	ADJ
eurjchem-1706	368	15	-	-	ADJ
eurjchem-1706	368	16	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	368	17	/	/	SYM
eurjchem-1706	368	18	pyrazole	pyrazole	NOUN
eurjchem-1706	368	19	derivatives	derivative	NOUN
eurjchem-1706	368	20	can	can	AUX
eurjchem-1706	368	21	be	be	AUX
eurjchem-1706	368	22	correlated	correlate	VERB
eurjchem-1706	368	23	with	with	ADP
eurjchem-1706	368	24	the	the	DET
eurjchem-1706	368	25	ground	ground	NOUN
eurjchem-1706	368	26	state	state	NOUN
eurjchem-1706	368	27	energetic	energetic	ADJ
eurjchem-1706	368	28	and	and	CCONJ
eurjchem-1706	368	29	global	global	ADJ
eurjchem-1706	368	30	properties	property	NOUN
eurjchem-1706	368	31	.	.	PUNCT
eurjchem-1706	369	1	from	from	ADP
eurjchem-1706	369	2	the	the	DET
eurjchem-1706	369	3	computed	compute	VERB
eurjchem-1706	369	4	data	datum	NOUN
eurjchem-1706	369	5	in	in	ADP
eurjchem-1706	369	6	tables	table	NOUN
eurjchem-1706	369	7	3	3	NUM
eurjchem-1706	369	8	and	and	CCONJ
eurjchem-1706	369	9	6	6	NUM
eurjchem-1706	369	10	,	,	PUNCT
eurjchem-1706	369	11	one	one	PRON
eurjchem-1706	369	12	can	can	AUX
eurjchem-1706	369	13	reveal	reveal	VERB
eurjchem-1706	369	14	the	the	DET
eurjchem-1706	369	15	following	following	NOUN
eurjchem-1706	369	16	:	:	PUNCT
eurjchem-1706	369	17	1	1	X
eurjchem-1706	369	18	.	.	PUNCT
eurjchem-1706	369	19	the	the	DET
eurjchem-1706	369	20	reactivity	reactivity	NOUN
eurjchem-1706	369	21	of	of	ADP
eurjchem-1706	369	22	bis	bis	ADJ
eurjchem-1706	369	23	-	-	ADJ
eurjchem-1706	369	24	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	369	25	/	/	SYM
eurjchem-1706	369	26	pyrazole	pyrazole	NOUN
eurjchem-1706	369	27	derivatives	derivative	NOUN
eurjchem-1706	369	28	follow	follow	VERB
eurjchem-1706	369	29	the	the	DET
eurjchem-1706	369	30	order	order	NOUN
eurjchem-1706	369	31	no2	no2	NOUN
eurjchem-1706	369	32	<	<	X
eurjchem-1706	369	33	cl	cl	NOUN
eurjchem-1706	369	34	<	<	X
eurjchem-1706	369	35	f	f	X
eurjchem-1706	369	36	<	<	X
eurjchem-1706	369	37	och3	och3	ADJ
eurjchem-1706	369	38	,	,	PUNCT
eurjchem-1706	369	39	against	against	ADP
eurjchem-1706	369	40	gram(+	gram(+	NOUN
eurjchem-1706	369	41	)	)	PUNCT
eurjchem-1706	369	42	,	,	PUNCT
eurjchem-1706	369	43	gram(-	gram(-	PROPN
eurjchem-1706	369	44	)	)	PUNCT
eurjchem-1706	369	45	and	and	CCONJ
eurjchem-1706	369	46	fungi	fungus	NOUN
eurjchem-1706	369	47	.	.	PUNCT
eurjchem-1706	370	1	the	the	DET
eurjchem-1706	370	2	reactivity	reactivity	NOUN
eurjchem-1706	370	3	can	can	AUX
eurjchem-1706	370	4	be	be	AUX
eurjchem-1706	370	5	explained	explain	VERB
eurjchem-1706	370	6	in	in	ADP
eurjchem-1706	370	7	terms	term	NOUN
eurjchem-1706	370	8	of	of	ADP
eurjchem-1706	370	9	the	the	DET
eurjchem-1706	370	10	energy	energy	NOUN
eurjchem-1706	370	11	gap	gap	NOUN
eurjchem-1706	370	12	,	,	PUNCT
eurjchem-1706	370	13	ehomo	ehomo	NOUN
eurjchem-1706	370	14	which	which	PRON
eurjchem-1706	370	15	measures	measure	VERB
eurjchem-1706	370	16	the	the	DET
eurjchem-1706	370	17	donating	donate	VERB
eurjchem-1706	370	18	power	power	NOUN
eurjchem-1706	370	19	and	and	CCONJ
eurjchem-1706	370	20	dipole	dipole	NOUN
eurjchem-1706	370	21	moment	moment	NOUN
eurjchem-1706	370	22	which	which	PRON
eurjchem-1706	370	23	measure	measure	VERB
eurjchem-1706	370	24	the	the	DET
eurjchem-1706	370	25	charge	charge	NOUN
eurjchem-1706	370	26	separation	separation	NOUN
eurjchem-1706	370	27	.	.	PUNCT
eurjchem-1706	371	1	2	2	X
eurjchem-1706	371	2	.	.	PUNCT
eurjchem-1706	371	3	theoretically	theoretically	ADV
eurjchem-1706	371	4	,	,	PUNCT
eurjchem-1706	371	5	the	the	DET
eurjchem-1706	371	6	order	order	NOUN
eurjchem-1706	371	7	of	of	ADP
eurjchem-1706	371	8	the	the	DET
eurjchem-1706	371	9	energy	energy	NOUN
eurjchem-1706	371	10	gap	gap	NOUN
eurjchem-1706	371	11	no2	no2	NOUN
eurjchem-1706	371	12	<	<	X
eurjchem-1706	371	13	cl	cl	NOUN
eurjchem-1706	371	14	<	<	X
eurjchem-1706	371	15	f	f	X
eurjchem-1706	371	16	<	<	X
eurjchem-1706	371	17	och3	och3	PROPN
eurjchem-1706	371	18	,	,	PUNCT
eurjchem-1706	371	19	the	the	DET
eurjchem-1706	371	20	order	order	NOUN
eurjchem-1706	371	21	of	of	ADP
eurjchem-1706	371	22	ehomo	ehomo	ADJ
eurjchem-1706	371	23	no2	no2	NOUN
eurjchem-1706	371	24	<	<	X
eurjchem-1706	371	25	cl	cl	NOUN
eurjchem-1706	371	26	<	<	X
eurjchem-1706	371	27	f	f	X
eurjchem-1706	371	28	<	<	X
eurjchem-1706	371	29	och3	och3	ADJ
eurjchem-1706	371	30	,	,	PUNCT
eurjchem-1706	371	31	and	and	CCONJ
eurjchem-1706	371	32	the	the	DET
eurjchem-1706	371	33	order	order	NOUN
eurjchem-1706	371	34	of	of	ADP
eurjchem-1706	371	35	the	the	DET
eurjchem-1706	371	36	dipole	dipole	NOUN
eurjchem-1706	371	37	moment	moment	NOUN
eurjchem-1706	371	38	no2	no2	NOUN
eurjchem-1706	371	39	<	<	X
eurjchem-1706	371	40	cl	cl	NOUN
eurjchem-1706	371	41	<	<	X
eurjchem-1706	371	42	f	f	X
eurjchem-1706	371	43	<	<	X
eurjchem-1706	371	44	och3	och3	PROPN
eurjchem-1706	371	45	which	which	PRON
eurjchem-1706	371	46	are	be	AUX
eurjchem-1706	371	47	of	of	ADP
eurjchem-1706	371	48	the	the	DET
eurjchem-1706	371	49	same	same	ADJ
eurjchem-1706	371	50	order	order	NOUN
eurjchem-1706	371	51	of	of	ADP
eurjchem-1706	371	52	the	the	DET
eurjchem-1706	371	53	reactivity	reactivity	NOUN
eurjchem-1706	371	54	of	of	ADP
eurjchem-1706	371	55	bis	bis	ADJ
eurjchem-1706	371	56	-	-	ADJ
eurjchem-1706	371	57	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	371	58	/pyrazole	/pyrazole	NOUN
eurjchem-1706	371	59	derivatives	derivative	NOUN
eurjchem-1706	371	60	towards	towards	ADP
eurjchem-1706	371	61	gram(+	gram(+	NOUN
eurjchem-1706	371	62	)	)	PUNCT
eurjchem-1706	371	63	,	,	PUNCT
eurjchem-1706	371	64	gram(-	gram(-	PROPN
eurjchem-1706	371	65	)	)	PUNCT
eurjchem-1706	371	66	and	and	CCONJ
eurjchem-1706	371	67	fungi	fungi	PROPN
eurjchem-1706	371	68	.	.	PUNCT
eurjchem-1706	372	1	in	in	ADP
eurjchem-1706	372	2	conclusions	conclusion	NOUN
eurjchem-1706	372	3	,	,	PUNCT
eurjchem-1706	372	4	the	the	DET
eurjchem-1706	372	5	substituent	substituent	NOUN
eurjchem-1706	372	6	in	in	ADP
eurjchem-1706	372	7	the	the	DET
eurjchem-1706	372	8	studied	study	VERB
eurjchem-1706	372	9	compounds	compound	NOUN
eurjchem-1706	372	10	2	2	NUM
eurjchem-1706	372	11	-	-	SYM
eurjchem-1706	372	12	5	5	NUM
eurjchem-1706	372	13	increases	increase	NOUN
eurjchem-1706	372	14	with	with	ADP
eurjchem-1706	372	15	its	its	PRON
eurjchem-1706	372	16	biological	biological	ADJ
eurjchem-1706	372	17	activity	activity	NOUN
eurjchem-1706	372	18	.	.	PUNCT
eurjchem-1706	373	1	4	4	X
eurjchem-1706	373	2	.	.	X
eurjchem-1706	373	3	conclusion	conclusion	VERB
eurjchem-1706	373	4	the	the	DET
eurjchem-1706	373	5	molecular	molecular	ADJ
eurjchem-1706	373	6	geometry	geometry	NOUN
eurjchem-1706	373	7	of	of	ADP
eurjchem-1706	373	8	bis	bis	ADJ
eurjchem-1706	373	9	-	-	ADJ
eurjchem-1706	373	10	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	373	11	/	/	SYM
eurjchem-1706	373	12	pyrazole	pyrazole	NOUN
eurjchem-1706	373	13	derivatives	derivative	NOUN
eurjchem-1706	373	14	in	in	ADP
eurjchem-1706	373	15	the	the	DET
eurjchem-1706	373	16	ground	ground	NOUN
eurjchem-1706	373	17	state	state	NOUN
eurjchem-1706	373	18	has	have	AUX
eurjchem-1706	373	19	been	be	AUX
eurjchem-1706	373	20	calculated	calculate	VERB
eurjchem-1706	373	21	by	by	ADP
eurjchem-1706	373	22	using	use	VERB
eurjchem-1706	373	23	dft	dft	PROPN
eurjchem-1706	373	24	-	-	PUNCT
eurjchem-1706	373	25	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	373	26	-	-	NOUN
eurjchem-1706	373	27	311g(d	311g(d	NUM
eurjchem-1706	373	28	,	,	PUNCT
eurjchem-1706	373	29	p	p	NOUN
eurjchem-1706	373	30	)	)	PUNCT
eurjchem-1706	373	31	level	level	NOUN
eurjchem-1706	373	32	of	of	ADP
eurjchem-1706	373	33	theory	theory	NOUN
eurjchem-1706	373	34	.	.	PUNCT
eurjchem-1706	374	1	the	the	DET
eurjchem-1706	374	2	optimized	optimize	VERB
eurjchem-1706	374	3	structure	structure	NOUN
eurjchem-1706	374	4	of	of	ADP
eurjchem-1706	374	5	the	the	DET
eurjchem-1706	374	6	studied	study	VERB
eurjchem-1706	374	7	compounds	compound	NOUN
eurjchem-1706	374	8	1	1	NUM
eurjchem-1706	374	9	-	-	SYM
eurjchem-1706	374	10	5	5	NUM
eurjchem-1706	374	11	are	be	AUX
eurjchem-1706	374	12	non	non	ADJ
eurjchem-1706	374	13	-	-	NOUN
eurjchem-1706	374	14	planner	planner	NOUN
eurjchem-1706	374	15	with	with	ADP
eurjchem-1706	374	16	the	the	DET
eurjchem-1706	374	17	two	two	NUM
eurjchem-1706	374	18	phenyl	phenyl	NOUN
eurjchem-1706	374	19	at	at	ADP
eurjchem-1706	374	20	c53	c53	NOUN
eurjchem-1706	374	21	and	and	CCONJ
eurjchem-1706	374	22	c92	c92	NOUN
eurjchem-1706	374	23	are	be	AUX
eurjchem-1706	374	24	out	out	ADP
eurjchem-1706	374	25	of	of	ADP
eurjchem-1706	374	26	the	the	DET
eurjchem-1706	374	27	molecular	molecular	ADJ
eurjchem-1706	374	28	plane	plane	NOUN
eurjchem-1706	374	29	of	of	ADP
eurjchem-1706	374	30	bis	bis	ADJ
eurjchem-1706	374	31	-	-	ADJ
eurjchem-1706	374	32	spiropipridinon	spiropipridinon	NOUN
eurjchem-1706	374	33	/	/	SYM
eurjchem-1706	374	34	pyrazole	pyrazole	NOUN
eurjchem-1706	374	35	by	by	ADP
eurjchem-1706	374	36	a	a	DET
eurjchem-1706	374	37	dihedral	dihedral	ADJ
eurjchem-1706	374	38	angles	angle	NOUN
eurjchem-1706	374	39	of	of	ADP
eurjchem-1706	374	40	91.67	91.67	NUM
eurjchem-1706	374	41	and	and	CCONJ
eurjchem-1706	374	42	19.79	19.79	NUM
eurjchem-1706	374	43	°	°	NOUN
eurjchem-1706	374	44	,	,	PUNCT
eurjchem-1706	374	45	respectively	respectively	ADV
eurjchem-1706	374	46	.	.	PUNCT
eurjchem-1706	375	1	the	the	DET
eurjchem-1706	375	2	small	small	ADJ
eurjchem-1706	375	3	difference	difference	NOUN
eurjchem-1706	375	4	between	between	ADP
eurjchem-1706	375	5	eg	eg	NOUN
eurjchem-1706	375	6	of	of	ADP
eurjchem-1706	375	7	the	the	DET
eurjchem-1706	375	8	studied	study	VERB
eurjchem-1706	375	9	compounds	compound	NOUN
eurjchem-1706	375	10	1	1	NUM
eurjchem-1706	375	11	-	-	SYM
eurjchem-1706	375	12	5	5	NUM
eurjchem-1706	375	13	may	may	AUX
eurjchem-1706	375	14	be	be	AUX
eurjchem-1706	375	15	attributed	attribute	VERB
eurjchem-1706	375	16	to	to	ADP
eurjchem-1706	375	17	the	the	DET
eurjchem-1706	375	18	presence	presence	NOUN
eurjchem-1706	375	19	of	of	ADP
eurjchem-1706	375	20	the	the	DET
eurjchem-1706	375	21	two	two	NUM
eurjchem-1706	375	22	ph	ph	VERB
eurjchem-1706	375	23	-	-	PUNCT
eurjchem-1706	375	24	x	x	ADJ
eurjchem-1706	375	25	and	and	CCONJ
eurjchem-1706	375	26	ph	ph	NOUN
eurjchem-1706	375	27	-	-	NOUN
eurjchem-1706	375	28	x	x	NOUN
eurjchem-1706	375	29	out	out	ADP
eurjchem-1706	375	30	of	of	ADP
eurjchem-1706	375	31	the	the	DET
eurjchem-1706	375	32	molecular	molecular	ADJ
eurjchem-1706	375	33	plane	plane	NOUN
eurjchem-1706	375	34	of	of	ADP
eurjchem-1706	375	35	bisspiropipridinon	bisspiropipridinon	NOUN
eurjchem-1706	375	36	/	/	SYM
eurjchem-1706	375	37	pyrazole	pyrazole	NOUN
eurjchem-1706	375	38	moiety	moiety	NOUN
eurjchem-1706	375	39	.	.	PUNCT
eurjchem-1706	376	1	the	the	DET
eurjchem-1706	376	2	density	density	NOUN
eurjchem-1706	376	3	of	of	ADP
eurjchem-1706	376	4	states	state	NOUN
eurjchem-1706	376	5	,	,	PUNCT
eurjchem-1706	376	6	the	the	DET
eurjchem-1706	376	7	chemical	chemical	NOUN
eurjchem-1706	376	8	reactivity	reactivity	NOUN
eurjchem-1706	376	9	,	,	PUNCT
eurjchem-1706	376	10	hardness	hardness	NOUN
eurjchem-1706	376	11	,	,	PUNCT
eurjchem-1706	376	12	softness	softness	NOUN
eurjchem-1706	376	13	,	,	PUNCT
eurjchem-1706	376	14	chemical	chemical	NOUN
eurjchem-1706	376	15	potential	potential	NOUN
eurjchem-1706	376	16	and	and	CCONJ
eurjchem-1706	376	17	electro	electro	VERB
eurjchem-1706	376	18	negativity	negativity	NOUN
eurjchem-1706	376	19	analyzed	analyze	VERB
eurjchem-1706	376	20	by	by	ADP
eurjchem-1706	376	21	the	the	DET
eurjchem-1706	376	22	homo	homo	NOUN
eurjchem-1706	376	23	-	-	PUNCT
eurjchem-1706	376	24	lumo	lumo	NOUN
eurjchem-1706	376	25	energy	energy	NOUN
eurjchem-1706	376	26	gap	gap	NOUN
eurjchem-1706	376	27	.	.	PUNCT
eurjchem-1706	377	1	mullikan	mullikan	PROPN
eurjchem-1706	377	2	and	and	CCONJ
eurjchem-1706	377	3	natural	natural	ADJ
eurjchem-1706	377	4	charge	charge	NOUN
eurjchem-1706	377	5	distribution	distribution	NOUN
eurjchem-1706	377	6	of	of	ADP
eurjchem-1706	377	7	the	the	DET
eurjchem-1706	377	8	molecule	molecule	NOUN
eurjchem-1706	377	9	were	be	AUX
eurjchem-1706	377	10	studied	study	VERB
eurjchem-1706	377	11	which	which	PRON
eurjchem-1706	377	12	indicated	indicate	VERB
eurjchem-1706	377	13	the	the	DET
eurjchem-1706	377	14	electronic	electronic	ADJ
eurjchem-1706	377	15	charge	charge	NOUN
eurjchem-1706	377	16	distribution	distribution	NOUN
eurjchem-1706	377	17	in	in	ADP
eurjchem-1706	377	18	the	the	DET
eurjchem-1706	377	19	molecule	molecule	NOUN
eurjchem-1706	377	20	.	.	PUNCT
eurjchem-1706	378	1	the	the	DET
eurjchem-1706	378	2	first	first	ADJ
eurjchem-1706	378	3	order	order	NOUN
eurjchem-1706	378	4	hyperpolarizability	hyperpolarizability	NOUN
eurjchem-1706	378	5	and	and	CCONJ
eurjchem-1706	378	6	the	the	DET
eurjchem-1706	378	7	calculated	calculate	VERB
eurjchem-1706	378	8	dipole	dipole	NOUN
eurjchem-1706	378	9	moment	moment	NOUN
eurjchem-1706	378	10	results	result	NOUN
eurjchem-1706	378	11	indicate	indicate	VERB
eurjchem-1706	378	12	that	that	SCONJ
eurjchem-1706	378	13	the	the	DET
eurjchem-1706	378	14	molecule	molecule	NOUN
eurjchem-1706	378	15	has	have	VERB
eurjchem-1706	378	16	a	a	DET
eurjchem-1706	378	17	reasonable	reasonable	ADJ
eurjchem-1706	378	18	good	good	ADJ
eurjchem-1706	378	19	non	non	ADJ
eurjchem-1706	378	20	-	-	ADJ
eurjchem-1706	378	21	linear	linear	ADJ
eurjchem-1706	378	22	optical	optical	ADJ
eurjchem-1706	378	23	behavior	behavior	NOUN
eurjchem-1706	378	24	.	.	PUNCT
eurjchem-1706	379	1	the	the	DET
eurjchem-1706	379	2	total	total	ADJ
eurjchem-1706	379	3	electron	electron	NOUN
eurjchem-1706	379	4	density	density	NOUN
eurjchem-1706	379	5	surface	surface	NOUN
eurjchem-1706	379	6	with	with	ADP
eurjchem-1706	379	7	mep	mep	PROPN
eurjchem-1706	379	8	confirmed	confirm	VERB
eurjchem-1706	379	9	the	the	DET
eurjchem-1706	379	10	different	different	ADJ
eurjchem-1706	379	11	negative	negative	ADJ
eurjchem-1706	379	12	and	and	CCONJ
eurjchem-1706	379	13	positive	positive	ADJ
eurjchem-1706	379	14	potential	potential	ADJ
eurjchem-1706	379	15	sites	site	NOUN
eurjchem-1706	379	16	of	of	ADP
eurjchem-1706	379	17	the	the	DET
eurjchem-1706	379	18	molecule	molecule	NOUN
eurjchem-1706	379	19	.	.	PUNCT
eurjchem-1706	380	1	electronic	electronic	ADJ
eurjchem-1706	380	2	absorption	absorption	NOUN
eurjchem-1706	380	3	spectra	spectra	NOUN
eurjchem-1706	380	4	are	be	AUX
eurjchem-1706	380	5	investigated	investigate	VERB
eurjchem-1706	380	6	experimentally	experimentally	ADV
eurjchem-1706	380	7	in	in	ADP
eurjchem-1706	380	8	dioxane	dioxane	NOUN
eurjchem-1706	380	9	and	and	CCONJ
eurjchem-1706	380	10	ethanol	ethanol	NOUN
eurjchem-1706	380	11	;	;	PUNCT
eurjchem-1706	380	12	and	and	CCONJ
eurjchem-1706	380	13	theoretically	theoretically	ADV
eurjchem-1706	380	14	in	in	ADP
eurjchem-1706	380	15	gas	gas	NOUN
eurjchem-1706	380	16	phase	phase	NOUN
eurjchem-1706	380	17	,	,	PUNCT
eurjchem-1706	380	18	dioxane	dioxane	NOUN
eurjchem-1706	380	19	and	and	CCONJ
eurjchem-1706	380	20	ethanol	ethanol	NOUN
eurjchem-1706	380	21	using	use	VERB
eurjchem-1706	380	22	cam	cam	NOUN
eurjchem-1706	380	23	-	-	PUNCT
eurjchem-1706	380	24	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	380	25	-	-	NOUN
eurjchem-1706	380	26	311g(d	311g(d	NUM
eurjchem-1706	380	27	,	,	PUNCT
eurjchem-1706	380	28	p	p	NOUN
eurjchem-1706	380	29	)	)	PUNCT
eurjchem-1706	380	30	.	.	PUNCT
eurjchem-1706	381	1	compounds	compound	VERB
eurjchem-1706	381	2	2	2	NUM
eurjchem-1706	381	3	-	-	SYM
eurjchem-1706	381	4	5	5	NUM
eurjchem-1706	381	5	exhibit	exhibit	NOUN
eurjchem-1706	381	6	2	2	NUM
eurjchem-1706	381	7	bands	band	NOUN
eurjchem-1706	381	8	,	,	PUNCT
eurjchem-1706	381	9	in	in	ADP
eurjchem-1706	381	10	both	both	DET
eurjchem-1706	381	11	solvents	solvent	NOUN
eurjchem-1706	381	12	,	,	PUNCT
eurjchem-1706	381	13	while	while	SCONJ
eurjchem-1706	381	14	compound	compound	NOUN
eurjchem-1706	381	15	1	1	NUM
eurjchem-1706	381	16	exhibit	exhibit	VERB
eurjchem-1706	381	17	6	6	NUM
eurjchem-1706	381	18	bands	band	NOUN
eurjchem-1706	381	19	theoretically	theoretically	ADV
eurjchem-1706	381	20	only	only	ADV
eurjchem-1706	381	21	due	due	ADP
eurjchem-1706	381	22	to	to	ADP
eurjchem-1706	381	23	expensive	expensive	ADJ
eurjchem-1706	381	24	to	to	PART
eurjchem-1706	381	25	prepare	prepare	VERB
eurjchem-1706	381	26	compound	compound	NOUN
eurjchem-1706	381	27	.	.	PUNCT
eurjchem-1706	382	1	the	the	DET
eurjchem-1706	382	2	band	band	NOUN
eurjchem-1706	382	3	maxima	maxima	NOUN
eurjchem-1706	382	4	(	(	PUNCT
eurjchem-1706	382	5	λmax	λmax	NOUN
eurjchem-1706	382	6	)	)	PUNCT
eurjchem-1706	382	7	and	and	CCONJ
eurjchem-1706	382	8	intensities	intensity	NOUN
eurjchem-1706	382	9	of	of	ADP
eurjchem-1706	382	10	the	the	DET
eurjchem-1706	382	11	spectra	spectra	NOUN
eurjchem-1706	382	12	are	be	AUX
eurjchem-1706	382	13	found	find	VERB
eurjchem-1706	382	14	to	to	PART
eurjchem-1706	382	15	have	have	VERB
eurjchem-1706	382	16	solvent	solvent	ADJ
eurjchem-1706	382	17	dependence	dependence	NOUN
eurjchem-1706	382	18	.	.	PUNCT
eurjchem-1706	383	1	the	the	DET
eurjchem-1706	383	2	bands	band	NOUN
eurjchem-1706	383	3	of	of	ADP
eurjchem-1706	383	4	compounds	compound	NOUN
eurjchem-1706	383	5	2	2	NUM
eurjchem-1706	383	6	,	,	PUNCT
eurjchem-1706	383	7	3	3	NUM
eurjchem-1706	383	8	,	,	PUNCT
eurjchem-1706	383	9	and	and	CCONJ
eurjchem-1706	383	10	5	5	NUM
eurjchem-1706	383	11	show	show	VERB
eurjchem-1706	383	12	blue	blue	ADJ
eurjchem-1706	383	13	shift	shift	NOUN
eurjchem-1706	383	14	,	,	PUNCT
eurjchem-1706	383	15	while	while	SCONJ
eurjchem-1706	383	16	compound	compound	NOUN
eurjchem-1706	383	17	4	4	NUM
eurjchem-1706	383	18	show	show	VERB
eurjchem-1706	383	19	red	red	ADJ
eurjchem-1706	383	20	shift	shift	NOUN
eurjchem-1706	383	21	.	.	PUNCT
eurjchem-1706	384	1	theoretical	theoretical	ADJ
eurjchem-1706	384	2	calculations	calculation	NOUN
eurjchem-1706	384	3	of	of	ADP
eurjchem-1706	384	4	the	the	DET
eurjchem-1706	384	5	vertical	vertical	ADJ
eurjchem-1706	384	6	excitations	excitation	NOUN
eurjchem-1706	384	7	at	at	ADP
eurjchem-1706	384	8	the	the	DET
eurjchem-1706	384	9	cam	cam	PROPN
eurjchem-1706	384	10	-	-	PUNCT
eurjchem-1706	384	11	b3lyp/6	b3lyp/6	NOUN
eurjchem-1706	384	12	-	-	NOUN
eurjchem-1706	384	13	311g(d	311g(d	NUM
eurjchem-1706	384	14	,	,	PUNCT
eurjchem-1706	384	15	p	p	NOUN
eurjchem-1706	384	16	)	)	PUNCT
eurjchem-1706	384	17	reproduce	reproduce	VERB
eurjchem-1706	384	18	the	the	DET
eurjchem-1706	384	19	experimental	experimental	ADJ
eurjchem-1706	384	20	spectra	spectra	NOUN
eurjchem-1706	384	21	,	,	PUNCT
eurjchem-1706	384	22	indicating	indicate	VERB
eurjchem-1706	384	23	a	a	DET
eurjchem-1706	384	24	good	good	ADJ
eurjchem-1706	384	25	agreement	agreement	NOUN
eurjchem-1706	384	26	between	between	ADP
eurjchem-1706	384	27	theory	theory	NOUN
eurjchem-1706	384	28	and	and	CCONJ
eurjchem-1706	384	29	experiment	experiment	NOUN
eurjchem-1706	384	30	.	.	PUNCT
eurjchem-1706	385	1	the	the	DET
eurjchem-1706	385	2	nbo	nbo	PROPN
eurjchem-1706	385	3	analysis	analysis	NOUN
eurjchem-1706	385	4	of	of	ADP
eurjchem-1706	385	5	the	the	DET
eurjchem-1706	385	6	compounds	compound	NOUN
eurjchem-1706	385	7	15	15	NUM
eurjchem-1706	385	8	indicated	indicate	VERB
eurjchem-1706	385	9	the	the	DET
eurjchem-1706	385	10	intermolecular	intermolecular	ADJ
eurjchem-1706	385	11	charge	charge	NOUN
eurjchem-1706	385	12	transfer	transfer	NOUN
eurjchem-1706	385	13	between	between	ADP
eurjchem-1706	385	14	the	the	DET
eurjchem-1706	385	15	bonding	bonding	NOUN
eurjchem-1706	385	16	and	and	CCONJ
eurjchem-1706	385	17	antibonding	antibonde	VERB
eurjchem-1706	385	18	orbital	orbital	ADJ
eurjchem-1706	385	19	’s	’s	NOUN
eurjchem-1706	385	20	.	.	PUNCT
eurjchem-1706	386	1	novel	novel	ADJ
eurjchem-1706	386	2	bis	bis	PROPN
eurjchem-1706	386	3	-	-	ADJ
eurjchem-1706	386	4	spiropipridinon/	spiropipridinon/	NUM
eurjchem-1706	386	5	pyrazolederivatives	pyrazolederivative	NOUN
eurjchem-1706	386	6	were	be	AUX
eurjchem-1706	386	7	tested	test	VERB
eurjchem-1706	386	8	as	as	ADP
eurjchem-1706	386	9	antimicrobial	antimicrobial	ADJ
eurjchem-1706	386	10	agents	agent	NOUN
eurjchem-1706	386	11	.	.	PUNCT
eurjchem-1706	387	1	experimental	experimental	ADJ
eurjchem-1706	387	2	results	result	NOUN
eurjchem-1706	387	3	indicate	indicate	VERB
eurjchem-1706	387	4	that	that	PRON
eurjchem-1706	387	5	compound	compound	NOUN
eurjchem-1706	387	6	4	4	NUM
eurjchem-1706	387	7	is	be	AUX
eurjchem-1706	387	8	a	a	DET
eurjchem-1706	387	9	useful	useful	ADJ
eurjchem-1706	387	10	antimicrobial	antimicrobial	ADJ
eurjchem-1706	387	11	agent	agent	NOUN
eurjchem-1706	387	12	for	for	ADP
eurjchem-1706	387	13	different	different	ADJ
eurjchem-1706	387	14	bacteria	bacteria	NOUN
eurjchem-1706	387	15	and	and	CCONJ
eurjchem-1706	387	16	fungus	fungus	NOUN
eurjchem-1706	387	17	.	.	PUNCT
eurjchem-1706	388	1	compound	compound	NOUN
eurjchem-1706	388	2	4	4	NUM
eurjchem-1706	388	3	was	be	AUX
eurjchem-1706	388	4	found	find	VERB
eurjchem-1706	388	5	to	to	PART
eurjchem-1706	388	6	be	be	AUX
eurjchem-1706	388	7	more	more	ADV
eurjchem-1706	388	8	reactive	reactive	ADJ
eurjchem-1706	388	9	and	and	CCONJ
eurjchem-1706	388	10	more	more	ADV
eurjchem-1706	388	11	polar	polar	ADJ
eurjchem-1706	388	12	than	than	ADP
eurjchem-1706	388	13	other	other	ADJ
eurjchem-1706	388	14	compounds	compound	NOUN
eurjchem-1706	388	15	.	.	PUNCT
eurjchem-1706	389	1	theoretically	theoretically	ADV
eurjchem-1706	389	2	,	,	PUNCT
eurjchem-1706	389	3	reactivity	reactivity	NOUN
eurjchem-1706	389	4	of	of	ADP
eurjchem-1706	389	5	the	the	DET
eurjchem-1706	389	6	studied	study	VERB
eurjchem-1706	389	7	compounds	compound	NOUN
eurjchem-1706	389	8	follows	follow	VERB
eurjchem-1706	389	9	the	the	DET
eurjchem-1706	389	10	order	order	NOUN
eurjchem-1706	389	11	:	:	PUNCT
eurjchem-1706	389	12	no2	no2	NOUN
eurjchem-1706	389	13	<	<	X
eurjchem-1706	389	14	cl	cl	NOUN
eurjchem-1706	389	15	<	<	X
eurjchem-1706	389	16	f	f	X
eurjchem-1706	389	17	<	<	X
eurjchem-1706	389	18	och3	och3	PROPN
eurjchem-1706	389	19	,	,	PUNCT
eurjchem-1706	389	20	which	which	PRON
eurjchem-1706	389	21	is	be	AUX
eurjchem-1706	389	22	the	the	DET
eurjchem-1706	389	23	same	same	ADJ
eurjchem-1706	389	24	order	order	NOUN
eurjchem-1706	389	25	of	of	ADP
eurjchem-1706	389	26	reactivity	reactivity	NOUN
eurjchem-1706	389	27	towards	towards	ADP
eurjchem-1706	389	28	gram(+	gram(+	NOUN
eurjchem-1706	389	29	)	)	PUNCT
eurjchem-1706	389	30	,	,	PUNCT
eurjchem-1706	389	31	gram(-	gram(-	PROPN
eurjchem-1706	389	32	)	)	PUNCT
eurjchem-1706	389	33	,	,	PUNCT
eurjchem-1706	389	34	and	and	CCONJ
eurjchem-1706	389	35	fungus	fungus	NOUN
eurjchem-1706	389	36	.	.	PUNCT
eurjchem-1706	390	1	acknowledgements	acknowledgement	NOUN
eurjchem-1706	390	2	this	this	DET
eurjchem-1706	390	3	work	work	NOUN
eurjchem-1706	390	4	was	be	AUX
eurjchem-1706	390	5	supported	support	VERB
eurjchem-1706	390	6	by	by	ADP
eurjchem-1706	390	7	the	the	DET
eurjchem-1706	390	8	preparation	preparation	NOUN
eurjchem-1706	390	9	of	of	ADP
eurjchem-1706	390	10	bisspiropipridinon	bisspiropipridinon	NOUN
eurjchem-1706	390	11	/	/	SYM
eurjchem-1706	390	12	pyrazole	pyrazole	NOUN
eurjchem-1706	390	13	derivatives	derivative	NOUN
eurjchem-1706	390	14	compounds	compound	NOUN
eurjchem-1706	390	15	by	by	ADP
eurjchem-1706	390	16	dr	dr	PROPN
eurjchem-1706	390	17	.	.	PROPN
eurjchem-1706	390	18	huwaida	huwaida	PROPN
eurjchem-1706	390	19	hassaneen	hassaneen	PRON
eurjchem-1706	390	20	at	at	ADP
eurjchem-1706	390	21	the	the	DET
eurjchem-1706	390	22	cairo	cairo	PROPN
eurjchem-1706	390	23	university	university	PROPN
eurjchem-1706	390	24	.	.	PUNCT
eurjchem-1706	391	1	supporting	support	VERB
eurjchem-1706	391	2	information	information	NOUN
eurjchem-1706	391	3	the	the	DET
eurjchem-1706	391	4	online	online	ADJ
eurjchem-1706	391	5	version	version	NOUN
eurjchem-1706	391	6	of	of	ADP
eurjchem-1706	391	7	this	this	DET
eurjchem-1706	391	8	article	article	NOUN
eurjchem-1706	391	9	contains	contain	VERB
eurjchem-1706	391	10	supplementary	supplementary	ADJ
eurjchem-1706	391	11	material	material	NOUN
eurjchem-1706	391	12	,	,	PUNCT
eurjchem-1706	391	13	which	which	PRON
eurjchem-1706	391	14	is	be	AUX
eurjchem-1706	391	15	available	available	ADJ
eurjchem-1706	391	16	to	to	PART
eurjchem-1706	391	17	authorized	authorize	VERB
eurjchem-1706	391	18	users	user	NOUN
eurjchem-1706	391	19	.	.	PUNCT
eurjchem-1706	392	1	disclosure	disclosure	NOUN
eurjchem-1706	392	2	statement	statement	NOUN
eurjchem-1706	392	3	conflict	conflict	NOUN
eurjchem-1706	392	4	of	of	ADP
eurjchem-1706	392	5	interests	interest	NOUN
eurjchem-1706	392	6	:	:	PUNCT
eurjchem-1706	392	7	the	the	DET
eurjchem-1706	392	8	authors	author	NOUN
eurjchem-1706	392	9	declare	declare	VERB
eurjchem-1706	392	10	that	that	SCONJ
eurjchem-1706	392	11	they	they	PRON
eurjchem-1706	392	12	have	have	VERB
eurjchem-1706	392	13	no	no	DET
eurjchem-1706	392	14	conflict	conflict	NOUN
eurjchem-1706	392	15	of	of	ADP
eurjchem-1706	392	16	interest	interest	NOUN
eurjchem-1706	392	17	.	.	PUNCT
eurjchem-1706	393	1	author	author	NOUN
eurjchem-1706	393	2	contributions	contribution	NOUN
eurjchem-1706	393	3	:	:	PUNCT
eurjchem-1706	393	4	all	all	DET
eurjchem-1706	393	5	authors	author	NOUN
eurjchem-1706	393	6	contributed	contribute	VERB
eurjchem-1706	393	7	equally	equally	ADV
eurjchem-1706	393	8	to	to	ADP
eurjchem-1706	393	9	this	this	DET
eurjchem-1706	393	10	work	work	NOUN
eurjchem-1706	393	11	.	.	PUNCT
eurjchem-1706	394	1	ethical	ethical	ADJ
eurjchem-1706	394	2	approval	approval	NOUN
eurjchem-1706	394	3	:	:	PUNCT
eurjchem-1706	395	1	all	all	DET
eurjchem-1706	395	2	ethical	ethical	ADJ
eurjchem-1706	395	3	guidelines	guideline	NOUN
eurjchem-1706	395	4	have	have	AUX
eurjchem-1706	395	5	been	be	AUX
eurjchem-1706	395	6	adhered	adhere	VERB
eurjchem-1706	395	7	.	.	PUNCT
eurjchem-1706	396	1	sample	sample	NOUN
eurjchem-1706	396	2	availability	availability	NOUN
eurjchem-1706	396	3	:	:	PUNCT
eurjchem-1706	396	4	samples	sample	NOUN
eurjchem-1706	396	5	of	of	ADP
eurjchem-1706	396	6	the	the	DET
eurjchem-1706	396	7	compounds	compound	NOUN
eurjchem-1706	396	8	are	be	AUX
eurjchem-1706	396	9	available	available	ADJ
eurjchem-1706	396	10	from	from	ADP
eurjchem-1706	396	11	the	the	DET
eurjchem-1706	396	12	author	author	NOUN
eurjchem-1706	396	13	.	.	PUNCT
eurjchem-1706	397	1	orcid	orcid	PROPN
eurjchem-1706	397	2	shimaa	shimaa	NOUN
eurjchem-1706	397	3	abdel	abdel	PROPN
eurjchem-1706	397	4	halim	halim	PROPN
eurjchem-1706	397	5	http://orcid.org/0000-0003-3926-193x	http://orcid.org/0000-0003-3926-193x	PROPN
eurjchem-1706	397	6	references	reference	VERB
eurjchem-1706	397	7	[	[	X
eurjchem-1706	397	8	1	1	NUM
eurjchem-1706	397	9	]	]	PUNCT
eurjchem-1706	397	10	.	.	PUNCT
eurjchem-1706	398	1	kobayashi	kobayashi	PROPN
eurjchem-1706	398	2	,	,	PUNCT
eurjchem-1706	398	3	j.	j.	PROPN
eurjchem-1706	398	4	;	;	PUNCT
eurjchem-1706	398	5	tsuda	tsuda	NOUN
eurjchem-1706	398	6	,	,	PUNCT
eurjchem-1706	398	7	m.	m.	NOUN
eurjchem-1706	398	8	;	;	PUNCT
eurjchem-1706	398	9	agemi	agemi	PROPN
eurjchem-1706	398	10	,	,	PUNCT
eurjchem-1706	398	11	k.	k.	PROPN
eurjchem-1706	398	12	;	;	PUNCT
eurjchem-1706	398	13	shigemori	shigemori	PROPN
eurjchem-1706	398	14	,	,	PUNCT
eurjchem-1706	398	15	h.	h.	PROPN
eurjchem-1706	398	16	;	;	PUNCT
eurjchem-1706	398	17	ishibashi	ishibashi	PROPN
eurjchem-1706	398	18	,	,	PUNCT
eurjchem-1706	398	19	m.	m.	NOUN
eurjchem-1706	398	20	;	;	PUNCT
eurjchem-1706	398	21	sasaki	sasaki	PROPN
eurjchem-1706	398	22	,	,	PUNCT
eurjchem-1706	398	23	t.	t.	PROPN
eurjchem-1706	398	24	;	;	PUNCT
eurjchem-1706	398	25	mikami	mikami	PROPN
eurjchem-1706	398	26	,	,	PUNCT
eurjchem-1706	398	27	y.	y.	PROPN
eurjchem-1706	398	28	;	;	PUNCT
eurjchem-1706	398	29	purealidins	purealidin	NOUN
eurjchem-1706	398	30	,	,	PUNCT
eurjchem-1706	398	31	b	b	X
eurjchem-1706	398	32	.	.	PUNCT
eurjchem-1706	398	33	tetrahedron	tetrahedron	PROPN
eurjchem-1706	398	34	1991	1991	NUM
eurjchem-1706	398	35	,	,	PUNCT
eurjchem-1706	398	36	47	47	NUM
eurjchem-1706	398	37	,	,	PUNCT
eurjchem-1706	398	38	66176622	66176622	NUM
eurjchem-1706	398	39	.	.	PUNCT
eurjchem-1706	399	1	[	[	X
eurjchem-1706	399	2	2	2	NUM
eurjchem-1706	399	3	]	]	PUNCT
eurjchem-1706	399	4	.	.	PUNCT
eurjchem-1706	400	1	james	james	PROPN
eurjchem-1706	400	2	,	,	PUNCT
eurjchem-1706	400	3	d.	d.	PROPN
eurjchem-1706	400	4	m.	m.	PROPN
eurjchem-1706	400	5	;	;	PUNCT
eurjchem-1706	400	6	kunze	kunze	PROPN
eurjchem-1706	400	7	,	,	PUNCT
eurjchem-1706	400	8	h.	h.	PROPN
eurjchem-1706	400	9	b.	b.	PROPN
eurjchem-1706	400	10	;	;	PUNCT
eurjchem-1706	400	11	faulkner	faulkner	PROPN
eurjchem-1706	400	12	,	,	PUNCT
eurjchem-1706	400	13	d.	d.	PROPN
eurjchem-1706	400	14	j.	j.	PROPN
eurjchem-1706	400	15	j.	j.	PROPN
eurjchem-1706	400	16	nat	nat	PROPN
eurjchem-1706	400	17	.	.	PUNCT
eurjchem-1706	401	1	prod	prod	PROPN
eurjchem-1706	401	2	.	.	PUNCT
eurjchem-1706	402	1	1991	1991	NUM
eurjchem-1706	402	2	,	,	PUNCT
eurjchem-1706	402	3	54	54	NUM
eurjchem-1706	402	4	,	,	PUNCT
eurjchem-1706	402	5	11371140	11371140	NUM
eurjchem-1706	402	6	.	.	PUNCT
eurjchem-1706	403	1	[	[	X
eurjchem-1706	403	2	3	3	NUM
eurjchem-1706	403	3	]	]	PUNCT
eurjchem-1706	403	4	.	.	PUNCT
eurjchem-1706	404	1	hilton	hilton	PROPN
eurjchem-1706	404	2	,	,	PUNCT
eurjchem-1706	404	3	s.	s.	PROPN
eurjchem-1706	404	4	t.	t.	PROPN
eurjchem-1706	404	5	;	;	PUNCT
eurjchem-1706	404	6	ho	ho	PROPN
eurjchem-1706	404	7	,	,	PUNCT
eurjchem-1706	404	8	t.	t.	PROPN
eurjchem-1706	404	9	c.	c.	PROPN
eurjchem-1706	404	10	;	;	PUNCT
eurjchem-1706	404	11	pljevalijcic	pljevalijcic	PROPN
eurjchem-1706	404	12	,	,	PUNCT
eurjchem-1706	404	13	g.	g.	PROPN
eurjchem-1706	404	14	;	;	PUNCT
eurjchem-1706	404	15	jones	jones	PROPN
eurjchem-1706	404	16	,	,	PUNCT
eurjchem-1706	404	17	k.	k.	PROPN
eurjchem-1706	404	18	a.	a.	PROPN
eurjchem-1706	404	19	org	org	PROPN
eurjchem-1706	404	20	.	.	PUNCT
eurjchem-1706	405	1	lett	lett	PROPN
eurjchem-1706	405	2	.	.	PROPN
eurjchem-1706	406	1	2000	2000	NUM
eurjchem-1706	406	2	,	,	PUNCT
eurjchem-1706	406	3	17	17	NUM
eurjchem-1706	406	4	,	,	PUNCT
eurjchem-1706	406	5	2639	2639	NUM
eurjchem-1706	406	6	-	-	SYM
eurjchem-1706	406	7	2641	2641	NUM
eurjchem-1706	406	8	.	.	PUNCT
eurjchem-1706	407	1	[	[	X
eurjchem-1706	407	2	4	4	NUM
eurjchem-1706	407	3	]	]	PUNCT
eurjchem-1706	407	4	.	.	PUNCT
eurjchem-1706	407	5	pavlovska	pavlovska	PROPN
eurjchem-1706	407	6	,	,	PUNCT
eurjchem-1706	407	7	t.	t.	PROPN
eurjchem-1706	407	8	l.	l.	PROPN
eurjchem-1706	407	9	;	;	PUNCT
eurjchem-1706	407	10	redkin	redkin	PROPN
eurjchem-1706	407	11	,	,	PUNCT
eurjchem-1706	407	12	r.	r.	PROPN
eurjchem-1706	407	13	g.	g.	PROPN
eurjchem-1706	407	14	;	;	PUNCT
eurjchem-1706	407	15	lipson	lipson	NOUN
eurjchem-1706	407	16	,	,	PUNCT
eurjchem-1706	407	17	v.	v.	PROPN
eurjchem-1706	408	1	v.	v.	ADP
eurjchem-1706	408	2	;	;	PUNCT
eurjchem-1706	408	3	atamanuk	atamanuk	PROPN
eurjchem-1706	408	4	,	,	PUNCT
eurjchem-1706	408	5	d.	d.	PROPN
eurjchem-1706	408	6	v.	v.	PROPN
eurjchem-1706	408	7	mol	mol	PROPN
eurjchem-1706	408	8	.	.	PUNCT
eurjchem-1706	409	1	divers	diver	NOUN
eurjchem-1706	409	2	.	.	PUNCT
eurjchem-1706	410	1	2016	2016	NUM
eurjchem-1706	410	2	,	,	PUNCT
eurjchem-1706	410	3	20	20	NUM
eurjchem-1706	410	4	,	,	PUNCT
eurjchem-1706	410	5	299	299	NUM
eurjchem-1706	410	6	-	-	SYM
eurjchem-1706	410	7	344	344	NUM
eurjchem-1706	410	8	.	.	PUNCT
eurjchem-1706	411	1	[	[	X
eurjchem-1706	411	2	5	5	NUM
eurjchem-1706	411	3	]	]	PUNCT
eurjchem-1706	411	4	.	.	PUNCT
eurjchem-1706	412	1	urman	urman	PROPN
eurjchem-1706	412	2	,	,	PUNCT
eurjchem-1706	412	3	h.	h.	PROPN
eurjchem-1706	412	4	k.	k.	PROPN
eurjchem-1706	412	5	;	;	PUNCT
eurjchem-1706	412	6	bulay	bulay	ADJ
eurjchem-1706	412	7	,	,	PUNCT
eurjchem-1706	412	8	o.	o.	PROPN
eurjchem-1706	412	9	;	;	PUNCT
eurjchem-1706	412	10	clayson	clayson	NOUN
eurjchem-1706	412	11	,	,	PUNCT
eurjchem-1706	412	12	d.	d.	PROPN
eurjchem-1706	412	13	b.	b.	PROPN
eurjchem-1706	412	14	;	;	PUNCT
eurjchem-1706	412	15	shubik	shubik	PROPN
eurjchem-1706	412	16	,	,	PUNCT
eurjchem-1706	412	17	p.	p.	NOUN
eurjchem-1706	412	18	cancer	cancer	PROPN
eurjchem-1706	412	19	lett	lett	PROPN
eurjchem-1706	412	20	.	.	PUNCT
eurjchem-1706	413	1	1975	1975	NUM
eurjchem-1706	413	2	,	,	PUNCT
eurjchem-1706	413	3	1	1	NUM
eurjchem-1706	413	4	,	,	PUNCT
eurjchem-1706	413	5	69	69	NUM
eurjchem-1706	413	6	-	-	SYM
eurjchem-1706	413	7	74	74	NUM
eurjchem-1706	413	8	.	.	PUNCT
eurjchem-1706	414	1	[	[	X
eurjchem-1706	414	2	6	6	NUM
eurjchem-1706	414	3	]	]	PUNCT
eurjchem-1706	414	4	.	.	PUNCT
eurjchem-1706	415	1	duksin	duksin	PROPN
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eurjchem-1706	415	6	,	,	PUNCT
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eurjchem-1706	415	8	;	;	PUNCT
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eurjchem-1706	417	2	.	.	PUNCT
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eurjchem-1706	418	4	,	,	PUNCT
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eurjchem-1706	418	6	)	)	PUNCT
eurjchem-1706	418	7	,	,	PUNCT
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eurjchem-1706	418	9	-	-	SYM
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eurjchem-1706	419	3	]	]	PUNCT
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eurjchem-1706	421	2	.	.	PUNCT
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eurjchem-1706	432	5	.	.	PUNCT
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eurjchem-1706	433	7	-	-	SYM
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eurjchem-1706	433	9	.	.	PUNCT
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eurjchem-1706	437	25	.	.	PUNCT
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eurjchem-1706	438	2	,	,	PUNCT
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eurjchem-1706	438	6	-	-	SYM
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eurjchem-1706	438	8	.	.	PUNCT
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eurjchem-1706	439	4	.	.	PUNCT
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eurjchem-1706	441	2	.	.	PUNCT
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eurjchem-1706	445	2	.	.	PUNCT
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eurjchem-1706	446	2	,	,	PUNCT
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eurjchem-1706	460	12	s.	s.	PROPN
eurjchem-1706	460	13	;	;	PUNCT
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eurjchem-1706	460	26	l.	l.	PROPN
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eurjchem-1706	460	44	,	,	PUNCT
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eurjchem-1706	461	4	.	.	PUNCT
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eurjchem-1706	462	4	,	,	PUNCT
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eurjchem-1706	463	2	20	20	NUM
eurjchem-1706	463	3	]	]	PUNCT
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eurjchem-1706	464	2	.	.	PUNCT
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eurjchem-1706	465	2	.	.	PUNCT
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eurjchem-1706	466	2	,	,	PUNCT
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eurjchem-1706	466	4	)	)	PUNCT
eurjchem-1706	466	5	,	,	PUNCT
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eurjchem-1706	466	7	-	-	SYM
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eurjchem-1706	466	9	.	.	PUNCT
eurjchem-1706	467	1	[	[	X
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eurjchem-1706	467	3	]	]	PUNCT
eurjchem-1706	467	4	.	.	PUNCT
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eurjchem-1706	468	2	,	,	PUNCT
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eurjchem-1706	470	2	.	.	PUNCT
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eurjchem-1706	471	2	,	,	PUNCT
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eurjchem-1706	471	4	)	)	PUNCT
eurjchem-1706	471	5	,	,	PUNCT
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eurjchem-1706	471	7	-	-	SYM
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eurjchem-1706	471	9	.	.	PUNCT
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eurjchem-1706	472	3	]	]	PUNCT
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eurjchem-1706	475	3	]	]	PUNCT
eurjchem-1706	475	4	.	.	PUNCT
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eurjchem-1706	479	4	.	.	PUNCT
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eurjchem-1706	481	3	]	]	PUNCT
eurjchem-1706	481	4	.	.	PUNCT
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eurjchem-1706	482	4	.	.	PUNCT
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eurjchem-1706	483	2	.	.	PUNCT
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eurjchem-1706	484	2	,	,	PUNCT
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eurjchem-1706	484	7	-	-	SYM
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eurjchem-1706	484	9	.	.	PUNCT
eurjchem-1706	485	1	[	[	X
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eurjchem-1706	485	4	.	.	PUNCT
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eurjchem-1706	486	2	,	,	PUNCT
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eurjchem-1706	486	4	;	;	PUNCT
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eurjchem-1706	491	8	.	.	PUNCT
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eurjchem-1706	500	3	]	]	PUNCT
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eurjchem-1706	500	9	;	;	PUNCT
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eurjchem-1706	501	46	;	;	PUNCT
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eurjchem-1706	502	1	[	[	X
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eurjchem-1706	502	3	]	]	PUNCT
eurjchem-1706	502	4	.	.	PUNCT
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eurjchem-1706	502	9	;	;	PUNCT
eurjchem-1706	502	10	trucks	truck	NOUN
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eurjchem-1706	502	14	;	;	PUNCT
eurjchem-1706	502	15	schlegel	schlegel	PROPN
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eurjchem-1706	502	19	;	;	PUNCT
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eurjchem-1706	502	32	j.	j.	PROPN
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eurjchem-1706	502	42	;	;	PUNCT
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eurjchem-1706	502	54	h.	h.	PROPN
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eurjchem-1706	502	76	j.	j.	PROPN
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eurjchem-1706	502	81	;	;	PUNCT
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eurjchem-1706	502	84	j.	j.	PROPN
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eurjchem-1706	502	88	,	,	PUNCT
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eurjchem-1706	502	118	;	;	PUNCT
eurjchem-1706	502	119	kitao	kitao	PROPN
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eurjchem-1706	502	142	;	;	PUNCT
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eurjchem-1706	502	146	;	;	PUNCT
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eurjchem-1706	502	164	;	;	PUNCT
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eurjchem-1706	502	251	;	;	PUNCT
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eurjchem-1706	502	318	j.	j.	PROPN
eurjchem-1706	502	319	v.	v.	PROPN
eurjchem-1706	502	320	;	;	PUNCT
eurjchem-1706	502	321	cioslowski	cioslowski	PROPN
eurjchem-1706	502	322	,	,	PUNCT
eurjchem-1706	502	323	j.	j.	PROPN
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eurjchem-1706	502	325	fox	fox	PROPN
eurjchem-1706	502	326	,	,	PUNCT
eurjchem-1706	502	327	d.	d.	PROPN
eurjchem-1706	502	328	j.	j.	PROPN
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eurjchem-1706	502	330	,	,	PUNCT
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eurjchem-1706	502	333	,	,	PUNCT
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eurjchem-1706	502	336	,	,	PUNCT
eurjchem-1706	502	337	2009	2009	NUM
eurjchem-1706	502	338	.	.	PUNCT
eurjchem-1706	503	1	[	[	X
eurjchem-1706	503	2	33	33	NUM
eurjchem-1706	503	3	]	]	PUNCT
eurjchem-1706	503	4	.	.	PUNCT
eurjchem-1706	504	1	dennington	dennington	PROPN
eurjchem-1706	504	2	,	,	PUNCT
eurjchem-1706	504	3	r.	r.	PROPN
eurjchem-1706	504	4	;	;	PUNCT
eurjchem-1706	504	5	keith	keith	PROPN
eurjchem-1706	504	6	,	,	PUNCT
eurjchem-1706	504	7	t.	t.	PROPN
eurjchem-1706	504	8	a.	a.	NOUN
eurjchem-1706	504	9	;	;	PUNCT
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eurjchem-1706	504	13	m.	m.	PROPN
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eurjchem-1706	504	26	,	,	PUNCT
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eurjchem-1706	504	28	.	.	PUNCT
eurjchem-1706	505	1	[	[	X
eurjchem-1706	505	2	34	34	NUM
eurjchem-1706	505	3	]	]	PUNCT
eurjchem-1706	505	4	.	.	PUNCT
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eurjchem-1706	506	10	.	.	PUNCT
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eurjchem-1706	508	3	]	]	PUNCT
eurjchem-1706	508	4	.	.	PUNCT
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eurjchem-1706	509	2	,	,	PUNCT
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eurjchem-1706	509	5	;	;	PUNCT
eurjchem-1706	509	6	tenderholt	tenderholt	NOUN
eurjchem-1706	509	7	,	,	PUNCT
eurjchem-1706	509	8	a.	a.	PROPN
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eurjchem-1706	509	10	;	;	PUNCT
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eurjchem-1706	509	12	,	,	PUNCT
eurjchem-1706	509	13	k.	k.	PROPN
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eurjchem-1706	509	17	.	.	PUNCT
eurjchem-1706	510	1	chem	chem	PROPN
eurjchem-1706	510	2	.	.	PUNCT
eurjchem-1706	511	1	2008	2008	NUM
eurjchem-1706	511	2	,	,	PUNCT
eurjchem-1706	511	3	29	29	NUM
eurjchem-1706	511	4	,	,	PUNCT
eurjchem-1706	511	5	839	839	NUM
eurjchem-1706	511	6	-	-	NUM
eurjchem-1706	511	7	845	845	NUM
eurjchem-1706	511	8	.	.	PUNCT
eurjchem-1706	512	1	[	[	X
eurjchem-1706	512	2	36	36	NUM
eurjchem-1706	512	3	]	]	PUNCT
eurjchem-1706	512	4	.	.	PUNCT
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eurjchem-1706	513	2	j.	j.	PROPN
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eurjchem-1706	513	7	.	.	PUNCT
eurjchem-1706	514	1	chem	chem	NOUN
eurjchem-1706	514	2	.	.	PUNCT
eurjchem-1706	515	1	2010	2010	NUM
eurjchem-1706	515	2	,	,	PUNCT
eurjchem-1706	515	3	59	59	NUM
eurjchem-1706	515	4	,	,	PUNCT
eurjchem-1706	515	5	2764	2764	NUM
eurjchem-1706	515	6	-	-	SYM
eurjchem-1706	515	7	2771	2771	NUM
eurjchem-1706	515	8	.	.	PUNCT
eurjchem-1706	516	1	[	[	X
eurjchem-1706	516	2	37	37	NUM
eurjchem-1706	516	3	]	]	PUNCT
eurjchem-1706	516	4	.	.	PUNCT
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eurjchem-1706	516	6	,	,	PUNCT
eurjchem-1706	516	7	t.	t.	PROPN
eurjchem-1706	516	8	;	;	PUNCT
eurjchem-1706	516	9	tew	tew	PROPN
eurjchem-1706	516	10	,	,	PUNCT
eurjchem-1706	516	11	d.	d.	PROPN
eurjchem-1706	516	12	;	;	PUNCT
eurjchem-1706	516	13	handy	handy	ADJ
eurjchem-1706	516	14	,	,	PUNCT
eurjchem-1706	516	15	n.	n.	NOUN
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eurjchem-1706	516	17	.	.	PUNCT
eurjchem-1706	517	1	phys	phy	NOUN
eurjchem-1706	517	2	.	.	PUNCT
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eurjchem-1706	518	2	.	.	PUNCT
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eurjchem-1706	519	2	,	,	PUNCT
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eurjchem-1706	519	4	,	,	PUNCT
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eurjchem-1706	519	6	-	-	SYM
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eurjchem-1706	519	8	.	.	PUNCT
eurjchem-1706	520	1	[	[	X
eurjchem-1706	520	2	38	38	NUM
eurjchem-1706	520	3	]	]	PUNCT
eurjchem-1706	520	4	.	.	PUNCT
eurjchem-1706	521	1	chocholousova	chocholousova	PROPN
eurjchem-1706	521	2	,	,	PUNCT
eurjchem-1706	521	3	j.	j.	PROPN
eurjchem-1706	521	4	;	;	PUNCT
eurjchem-1706	521	5	spirko	spirko	PROPN
eurjchem-1706	521	6	,	,	PUNCT
eurjchem-1706	521	7	v.	v.	PROPN
eurjchem-1706	521	8	;	;	PUNCT
eurjchem-1706	521	9	hobza	hobza	PROPN
eurjchem-1706	521	10	,	,	PUNCT
eurjchem-1706	521	11	p.	p.	NOUN
eurjchem-1706	521	12	phys	phys	PROPN
eurjchem-1706	521	13	.	.	PUNCT
eurjchem-1706	522	1	chem	chem	PROPN
eurjchem-1706	522	2	.	.	PUNCT
eurjchem-1706	523	1	2004	2004	NUM
eurjchem-1706	523	2	,	,	PUNCT
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eurjchem-1706	523	4	,	,	PUNCT
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eurjchem-1706	523	6	-	-	SYM
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eurjchem-1706	523	8	.	.	PUNCT
eurjchem-1706	524	1	[	[	X
eurjchem-1706	524	2	39	39	NUM
eurjchem-1706	524	3	]	]	PUNCT
eurjchem-1706	524	4	.	.	PUNCT
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eurjchem-1706	524	6	,	,	PUNCT
eurjchem-1706	524	7	m.	m.	NOUN
eurjchem-1706	524	8	;	;	PUNCT
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eurjchem-1706	524	10	,	,	PUNCT
eurjchem-1706	524	11	a.	a.	NOUN
eurjchem-1706	524	12	;	;	PUNCT
eurjchem-1706	524	13	bartoszak	bartoszak	NOUN
eurjchem-1706	524	14	-	-	PUNCT
eurjchem-1706	524	15	adamska	adamska	NOUN
eurjchem-1706	524	16	,	,	PUNCT
eurjchem-1706	524	17	e.	e.	PROPN
eurjchem-1706	524	18	j.	j.	PROPN
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eurjchem-1706	524	20	.	.	PROPN
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eurjchem-1706	524	22	.	.	PUNCT
eurjchem-1706	525	1	2007	2007	NUM
eurjchem-1706	525	2	,	,	PUNCT
eurjchem-1706	525	3	827	827	NUM
eurjchem-1706	525	4	,	,	PUNCT
eurjchem-1706	525	5	101	101	NUM
eurjchem-1706	525	6	-	-	SYM
eurjchem-1706	525	7	107	107	NUM
eurjchem-1706	525	8	.	.	PUNCT
eurjchem-1706	526	1	[	[	X
eurjchem-1706	526	2	40	40	NUM
eurjchem-1706	526	3	]	]	PUNCT
eurjchem-1706	526	4	.	.	PUNCT
eurjchem-1706	527	1	avci	avci	PROPN
eurjchem-1706	527	2	,	,	PUNCT
eurjchem-1706	527	3	d.	d.	PROPN
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eurjchem-1706	527	5	.	.	PUNCT
eurjchem-1706	528	1	acta	acta	PROPN
eurjchem-1706	528	2	a	a	DET
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eurjchem-1706	528	4	,	,	PUNCT
eurjchem-1706	528	5	82	82	NUM
eurjchem-1706	528	6	,	,	PUNCT
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eurjchem-1706	528	8	-	-	SYM
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eurjchem-1706	528	10	.	.	PUNCT
eurjchem-1706	529	1	[	[	X
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eurjchem-1706	529	3	]	]	PUNCT
eurjchem-1706	529	4	.	.	PUNCT
eurjchem-1706	530	1	avci	avci	PROPN
eurjchem-1706	530	2	,	,	PUNCT
eurjchem-1706	530	3	d.	d.	PROPN
eurjchem-1706	530	4	;	;	PUNCT
eurjchem-1706	530	5	basoglu	basoglu	PROPN
eurjchem-1706	530	6	,	,	PUNCT
eurjchem-1706	530	7	a.	a.	NOUN
eurjchem-1706	530	8	;	;	PUNCT
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eurjchem-1706	530	10	,	,	PUNCT
eurjchem-1706	530	11	y.	y.	PROPN
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eurjchem-1706	530	13	.	.	PUNCT
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eurjchem-1706	531	2	.	.	PUNCT
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eurjchem-1706	532	2	,	,	PUNCT
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eurjchem-1706	532	4	,	,	PUNCT
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eurjchem-1706	532	6	-	-	SYM
eurjchem-1706	532	7	219	219	NUM
eurjchem-1706	532	8	.	.	PUNCT
eurjchem-1706	533	1	[	[	X
eurjchem-1706	533	2	42	42	NUM
eurjchem-1706	533	3	]	]	PUNCT
eurjchem-1706	533	4	.	.	PUNCT
eurjchem-1706	534	1	avci	avci	PROPN
eurjchem-1706	534	2	,	,	PUNCT
eurjchem-1706	534	3	d.	d.	PROPN
eurjchem-1706	534	4	;	;	PUNCT
eurjchem-1706	534	5	comert	comert	PROPN
eurjchem-1706	534	6	,	,	PUNCT
eurjchem-1706	534	7	h.	h.	PROPN
eurjchem-1706	534	8	;	;	PUNCT
eurjchem-1706	534	9	atalay	atalay	ADJ
eurjchem-1706	534	10	,	,	PUNCT
eurjchem-1706	534	11	y.	y.	PROPN
eurjchem-1706	534	12	j.	j.	PROPN
eurjchem-1706	534	13	mol	mol	PROPN
eurjchem-1706	534	14	.	.	PROPN
eurjchem-1706	535	1	mod	mod	PROPN
eurjchem-1706	535	2	.	.	PROPN
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eurjchem-1706	535	4	,	,	PUNCT
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eurjchem-1706	535	6	,	,	PUNCT
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eurjchem-1706	535	8	-	-	SYM
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eurjchem-1706	535	10	.	.	PUNCT
eurjchem-1706	536	1	[	[	X
eurjchem-1706	536	2	43	43	NUM
eurjchem-1706	536	3	]	]	PUNCT
eurjchem-1706	536	4	.	.	PUNCT
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eurjchem-1706	537	2	,	,	PUNCT
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eurjchem-1706	537	6	.	.	PUNCT
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eurjchem-1706	538	2	.	.	PUNCT
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eurjchem-1706	539	2	.	.	PUNCT
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eurjchem-1706	540	2	.	.	PROPN
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eurjchem-1706	540	4	,	,	PUNCT
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eurjchem-1706	540	8	-	-	SYM
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eurjchem-1706	541	2	44	44	NUM
eurjchem-1706	541	3	]	]	PUNCT
eurjchem-1706	541	4	.	.	PUNCT
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eurjchem-1706	542	2	,	,	PUNCT
eurjchem-1706	542	3	a.	a.	PROPN
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eurjchem-1706	542	5	;	;	PUNCT
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eurjchem-1706	542	7	,	,	PUNCT
eurjchem-1706	542	8	t.	t.	PROPN
eurjchem-1706	542	9	j.	j.	PROPN
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eurjchem-1706	542	11	.	.	PUNCT
eurjchem-1706	543	1	chem	chem	PROPN
eurjchem-1706	543	2	.	.	PUNCT
eurjchem-1706	544	1	a	a	DET
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eurjchem-1706	544	3	,	,	PUNCT
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eurjchem-1706	544	5	,	,	PUNCT
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eurjchem-1706	544	8	.	.	PUNCT
eurjchem-1706	545	1	[	[	X
eurjchem-1706	545	2	45	45	NUM
eurjchem-1706	545	3	]	]	PUNCT
eurjchem-1706	545	4	.	.	PUNCT
eurjchem-1706	546	1	el	el	PROPN
eurjchem-1706	546	2	-	-	PUNCT
eurjchem-1706	546	3	hiti	hiti	PROPN
eurjchem-1706	546	4	,	,	PUNCT
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eurjchem-1706	546	6	a.	a.	PROPN
eurjchem-1706	546	7	;	;	PUNCT
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eurjchem-1706	546	9	,	,	PUNCT
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eurjchem-1706	546	11	;	;	PUNCT
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eurjchem-1706	546	13	,	,	PUNCT
eurjchem-1706	546	14	a.	a.	PROPN
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eurjchem-1706	546	16	;	;	PUNCT
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eurjchem-1706	546	21	;	;	PUNCT
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eurjchem-1706	546	23	,	,	PUNCT
eurjchem-1706	546	24	b.	b.	PROPN
eurjchem-1706	546	25	m.	m.	PROPN
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eurjchem-1706	546	27	.	.	PUNCT
eurjchem-1706	547	1	cryst	cryst	PROPN
eurjchem-1706	547	2	.	.	PUNCT
eurjchem-1706	548	1	e	e	PROPN
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eurjchem-1706	548	3	,	,	PUNCT
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eurjchem-1706	548	5	,	,	PUNCT
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eurjchem-1706	548	7	-	-	SYM
eurjchem-1706	548	8	o932	o932	PROPN
eurjchem-1706	548	9	.	.	PUNCT
eurjchem-1706	549	1	[	[	X
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eurjchem-1706	549	3	]	]	PUNCT
eurjchem-1706	549	4	.	.	PUNCT
eurjchem-1706	550	1	el	el	PROPN
eurjchem-1706	550	2	-	-	PUNCT
eurjchem-1706	550	3	hiti	hiti	PROPN
eurjchem-1706	550	4	,	,	PUNCT
eurjchem-1706	550	5	g.	g.	PROPN
eurjchem-1706	550	6	a.	a.	PROPN
eurjchem-1706	550	7	;	;	PUNCT
eurjchem-1706	550	8	smith	smith	PROPN
eurjchem-1706	550	9	,	,	PUNCT
eurjchem-1706	550	10	k.	k.	PROPN
eurjchem-1706	550	11	;	;	PUNCT
eurjchem-1706	550	12	hegazy	hegazy	ADV
eurjchem-1706	550	13	,	,	PUNCT
eurjchem-1706	550	14	a.	a.	PROPN
eurjchem-1706	550	15	s.	s.	PROPN
eurjchem-1706	550	16	;	;	PUNCT
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eurjchem-1706	550	18	,	,	PUNCT
eurjchem-1706	550	19	s.	s.	PROPN
eurjchem-1706	550	20	a.	a.	PROPN
eurjchem-1706	550	21	;	;	PUNCT
eurjchem-1706	550	22	kariuki	kariuki	PROPN
eurjchem-1706	550	23	,	,	PUNCT
eurjchem-1706	550	24	b.	b.	PROPN
eurjchem-1706	550	25	m.	m.	PROPN
eurjchem-1706	550	26	acta	acta	PROPN
eurjchem-1706	550	27	.	.	PUNCT
eurjchem-1706	551	1	cryst	cryst	PROPN
eurjchem-1706	551	2	.	.	PUNCT
eurjchem-1706	552	1	e	e	X
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eurjchem-1706	553	4	.	.	PUNCT
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eurjchem-1706	555	2	.	.	PUNCT
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eurjchem-1706	558	15	,	,	PUNCT
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eurjchem-1706	558	17	;	;	PUNCT
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eurjchem-1706	558	21	s.	s.	PROPN
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eurjchem-1706	558	23	.	.	PUNCT
eurjchem-1706	559	1	acta	acta	PROPN
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eurjchem-1706	559	4	,	,	PUNCT
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eurjchem-1706	559	6	,	,	PUNCT
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eurjchem-1706	559	8	-	-	SYM
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eurjchem-1706	559	10	.	.	PUNCT
eurjchem-1706	560	1	[	[	X
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eurjchem-1706	560	3	]	]	PUNCT
eurjchem-1706	560	4	.	.	PUNCT
eurjchem-1706	561	1	bradshow	bradshow	NOUN
eurjchem-1706	561	2	,	,	PUNCT
eurjchem-1706	561	3	d.	d.	PROPN
eurjchem-1706	561	4	s.	s.	PROPN
eurjchem-1706	561	5	;	;	PUNCT
eurjchem-1706	561	6	andrews	andrews	PROPN
eurjchem-1706	561	7	,	,	PUNCT
eurjchem-1706	561	8	d.	d.	PROPN
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eurjchem-1706	561	13	.	.	PUNCT
eurjchem-1706	562	1	phys	phy	NOUN
eurjchem-1706	562	2	.	.	PUNCT
eurjchem-1706	563	1	matter	matter	NOUN
eurjchem-1706	563	2	.	.	PUNCT
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eurjchem-1706	564	2	,	,	PUNCT
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eurjchem-1706	564	4	,	,	PUNCT
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eurjchem-1706	564	6	-	-	SYM
eurjchem-1706	564	7	299	299	NUM
eurjchem-1706	564	8	.	.	PUNCT
eurjchem-1706	565	1	[	[	X
eurjchem-1706	565	2	50	50	NUM
eurjchem-1706	565	3	]	]	PUNCT
eurjchem-1706	565	4	.	.	PUNCT
eurjchem-1706	566	1	cheng	cheng	PROPN
eurjchem-1706	566	2	,	,	PUNCT
eurjchem-1706	566	3	l.	l.	PROPN
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eurjchem-1706	566	5	;	;	PUNCT
eurjchem-1706	566	6	tam	tam	PROPN
eurjchem-1706	566	7	,	,	PUNCT
eurjchem-1706	566	8	w.	w.	PROPN
eurjchem-1706	566	9	;	;	PUNCT
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eurjchem-1706	566	11	,	,	PUNCT
eurjchem-1706	566	12	s.	s.	PROPN
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eurjchem-1706	566	14	;	;	PUNCT
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eurjchem-1706	566	16	,	,	PUNCT
eurjchem-1706	566	17	g.	g.	PROPN
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eurjchem-1706	566	19	;	;	PUNCT
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eurjchem-1706	566	21	,	,	PUNCT
eurjchem-1706	566	22	g.	g.	PROPN
eurjchem-1706	566	23	;	;	PUNCT
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eurjchem-1706	566	25	,	,	PUNCT
eurjchem-1706	566	26	s.	s.	PROPN
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eurjchem-1706	566	30	.	.	PUNCT
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eurjchem-1706	566	32	.	.	PUNCT
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eurjchem-1706	567	2	,	,	PUNCT
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eurjchem-1706	567	4	,	,	PUNCT
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eurjchem-1706	567	6	-	-	SYM
eurjchem-1706	567	7	10643	10643	NUM
eurjchem-1706	567	8	.	.	PUNCT
eurjchem-1706	568	1	[	[	X
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eurjchem-1706	568	4	.	.	PUNCT
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eurjchem-1706	569	2	,	,	PUNCT
eurjchem-1706	569	3	p.	p.	PROPN
eurjchem-1706	569	4	;	;	PUNCT
eurjchem-1706	569	5	donley	donley	PROPN
eurjchem-1706	569	6	,	,	PUNCT
eurjchem-1706	569	7	e.	e.	PROPN
eurjchem-1706	569	8	a.	a.	PROPN
eurjchem-1706	569	9	;	;	PUNCT
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eurjchem-1706	569	11	,	,	PUNCT
eurjchem-1706	569	12	d.	d.	PROPN
eurjchem-1706	569	13	p.	p.	PROPN
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eurjchem-1706	569	16	.	.	PUNCT
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eurjchem-1706	570	2	.	.	PUNCT
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eurjchem-1706	571	2	,	,	PUNCT
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eurjchem-1706	571	4	,	,	PUNCT
eurjchem-1706	571	5	849856	849856	NUM
eurjchem-1706	571	6	.	.	PUNCT
eurjchem-1706	572	1	[	[	X
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eurjchem-1706	572	3	]	]	PUNCT
eurjchem-1706	572	4	.	.	PUNCT
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eurjchem-1706	573	2	,	,	PUNCT
eurjchem-1706	573	3	t.	t.	PROPN
eurjchem-1706	573	4	;	;	PUNCT
eurjchem-1706	573	5	gunasekaran	gunasekaran	NOUN
eurjchem-1706	573	6	,	,	PUNCT
eurjchem-1706	573	7	s.	s.	PROPN
eurjchem-1706	573	8	;	;	PUNCT
eurjchem-1706	573	9	seshadri	seshadri	PROPN
eurjchem-1706	573	10	,	,	PUNCT
eurjchem-1706	573	11	s.	s.	PROPN
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eurjchem-1706	573	13	.	.	PUNCT
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eurjchem-1706	574	4	,	,	PUNCT
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eurjchem-1706	574	8	-	-	SYM
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eurjchem-1706	574	10	.	.	PUNCT
eurjchem-1706	575	1	[	[	X
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eurjchem-1706	575	4	.	.	PUNCT
eurjchem-1706	576	1	scrocco	scrocco	PROPN
eurjchem-1706	576	2	,	,	PUNCT
eurjchem-1706	576	3	e.	e.	PROPN
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eurjchem-1706	577	2	.	.	PUNCT
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eurjchem-1706	578	2	.	.	PUNCT
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eurjchem-1706	579	2	,	,	PUNCT
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eurjchem-1706	579	4	,	,	PUNCT
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eurjchem-1706	579	6	-	-	SYM
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eurjchem-1706	579	8	.	.	PUNCT
eurjchem-1706	580	1	[	[	X
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eurjchem-1706	580	4	.	.	PUNCT
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eurjchem-1706	581	2	,	,	PUNCT
eurjchem-1706	581	3	p.	p.	PROPN
eurjchem-1706	581	4	;	;	PUNCT
eurjchem-1706	581	5	murray	murray	PROPN
eurjchem-1706	581	6	,	,	PUNCT
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eurjchem-1706	581	10	.	.	PUNCT
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eurjchem-1706	582	2	.	.	PUNCT
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eurjchem-1706	583	4	,	,	PUNCT
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eurjchem-1706	583	8	-	-	SYM
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eurjchem-1706	583	10	.	.	PUNCT
eurjchem-1706	584	1	[	[	X
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eurjchem-1706	584	3	]	]	PUNCT
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eurjchem-1706	584	8	;	;	PUNCT
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eurjchem-1706	584	16	;	;	PUNCT
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eurjchem-1706	588	2	full	full	ADJ
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eurjchem-1706	588	7	are	be	AUX
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eurjchem-1706	588	9	at	at	ADP
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eurjchem-1706	588	17	-	-	PUNCT
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eurjchem-1706	588	20	(	(	PUNCT
eurjchem-1706	588	21	cc	cc	NOUN
eurjchem-1706	588	22	by	by	ADP
eurjchem-1706	588	23	nc	nc	PROPN
eurjchem-1706	588	24	)	)	PUNCT
eurjchem-1706	588	25	(	(	PUNCT
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eurjchem-1706	588	31	(	(	PUNCT
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eurjchem-1706	589	2	accessing	access	VERB
eurjchem-1706	589	3	the	the	DET
eurjchem-1706	589	4	work	work	NOUN
eurjchem-1706	589	5	,	,	PUNCT
eurjchem-1706	589	6	you	you	PRON
eurjchem-1706	589	7	hereby	hereby	ADV
eurjchem-1706	589	8	accept	accept	VERB
eurjchem-1706	589	9	the	the	DET
eurjchem-1706	589	10	terms	term	NOUN
eurjchem-1706	589	11	.	.	PUNCT
eurjchem-1706	590	1	this	this	PRON
eurjchem-1706	590	2	is	be	AUX
eurjchem-1706	590	3	an	an	DET
eurjchem-1706	590	4	open	open	ADJ
eurjchem-1706	590	5	access	access	NOUN
eurjchem-1706	590	6	article	article	NOUN
eurjchem-1706	590	7	distributed	distribute	VERB
eurjchem-1706	590	8	under	under	ADP
eurjchem-1706	590	9	the	the	DET
eurjchem-1706	590	10	terms	term	NOUN
eurjchem-1706	590	11	and	and	CCONJ
eurjchem-1706	590	12	conditions	condition	NOUN
eurjchem-1706	590	13	of	of	ADP
eurjchem-1706	590	14	the	the	DET
eurjchem-1706	590	15	cc	cc	PROPN
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eurjchem-1706	590	17	nc	nc	PROPN
eurjchem-1706	590	18	license	license	PROPN
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eurjchem-1706	590	22	unrestricted	unrestricted	ADJ
eurjchem-1706	590	23	non	non	ADJ
eurjchem-1706	590	24	-	-	ADJ
eurjchem-1706	590	25	commercial	commercial	ADJ
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eurjchem-1706	590	27	,	,	PUNCT
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eurjchem-1706	590	31	reproduction	reproduction	NOUN
eurjchem-1706	590	32	in	in	ADP
eurjchem-1706	590	33	any	any	DET
eurjchem-1706	590	34	medium	medium	NOUN
eurjchem-1706	590	35	,	,	PUNCT
eurjchem-1706	590	36	provided	provide	VERB
eurjchem-1706	590	37	the	the	DET
eurjchem-1706	590	38	original	original	ADJ
eurjchem-1706	590	39	work	work	NOUN
eurjchem-1706	590	40	is	be	AUX
eurjchem-1706	590	41	properly	properly	ADV
eurjchem-1706	590	42	cited	cite	VERB
eurjchem-1706	590	43	without	without	ADP
eurjchem-1706	590	44	any	any	DET
eurjchem-1706	590	45	further	further	ADJ
eurjchem-1706	590	46	permission	permission	NOUN
eurjchem-1706	590	47	from	from	ADP
eurjchem-1706	590	48	atlanta	atlanta	PROPN
eurjchem-1706	590	49	publishing	publishing	PROPN
eurjchem-1706	590	50	house	house	PROPN
eurjchem-1706	590	51	llc	llc	PROPN
eurjchem-1706	590	52	(	(	PUNCT
eurjchem-1706	590	53	european	european	PROPN
eurjchem-1706	590	54	journal	journal	PROPN
eurjchem-1706	590	55	of	of	ADP
eurjchem-1706	590	56	chemistry	chemistry	NOUN
eurjchem-1706	590	57	)	)	PUNCT
eurjchem-1706	590	58	.	.	PUNCT
eurjchem-1706	591	1	no	no	DET
eurjchem-1706	591	2	use	use	NOUN
eurjchem-1706	591	3	,	,	PUNCT
eurjchem-1706	591	4	distribution	distribution	NOUN
eurjchem-1706	591	5	or	or	CCONJ
eurjchem-1706	591	6	reproduction	reproduction	NOUN
eurjchem-1706	591	7	is	be	AUX
eurjchem-1706	591	8	permitted	permit	VERB
eurjchem-1706	591	9	which	which	PRON
eurjchem-1706	591	10	does	do	AUX
eurjchem-1706	591	11	not	not	PART
eurjchem-1706	591	12	comply	comply	VERB
eurjchem-1706	591	13	with	with	ADP
eurjchem-1706	591	14	these	these	DET
eurjchem-1706	591	15	terms	term	NOUN
eurjchem-1706	591	16	.	.	PUNCT
eurjchem-1706	592	1	permissions	permission	NOUN
eurjchem-1706	592	2	for	for	ADP
eurjchem-1706	592	3	commercial	commercial	ADJ
eurjchem-1706	592	4	use	use	NOUN
eurjchem-1706	592	5	of	of	ADP
eurjchem-1706	592	6	this	this	DET
eurjchem-1706	592	7	work	work	NOUN
eurjchem-1706	592	8	beyond	beyond	ADP
eurjchem-1706	592	9	the	the	DET
eurjchem-1706	592	10	scope	scope	NOUN
eurjchem-1706	592	11	of	of	ADP
eurjchem-1706	592	12	the	the	DET
eurjchem-1706	592	13	license	license	NOUN
eurjchem-1706	592	14	(	(	PUNCT
eurjchem-1706	592	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-1706	592	16	)	)	PUNCT
eurjchem-1706	592	17	are	be	AUX
eurjchem-1706	592	18	administered	administer	VERB
eurjchem-1706	592	19	by	by	ADP
eurjchem-1706	592	20	atlanta	atlanta	PROPN
eurjchem-1706	592	21	publishing	publishing	PROPN
eurjchem-1706	592	22	house	house	PROPN
eurjchem-1706	592	23	llc	llc	PROPN
eurjchem-1706	592	24	(	(	PUNCT
eurjchem-1706	592	25	european	european	PROPN
eurjchem-1706	592	26	journal	journal	PROPN
eurjchem-1706	592	27	of	of	ADP
eurjchem-1706	592	28	chemistry	chemistry	NOUN
eurjchem-1706	592	29	)	)	PUNCT
eurjchem-1706	592	30	.	.	PUNCT
eurjchem-1706	593	1	2018	2018	NUM
eurjchem-1706	593	2	–	–	PUNCT
eurjchem-1706	593	3	european	european	ADJ
eurjchem-1706	593	4	journal	journal	NOUN
eurjchem-1706	593	5	of	of	ADP
eurjchem-1706	593	6	chemistry	chemistry	NOUN
eurjchem-1706	593	7	–	–	PUNCT
eurjchem-1706	593	8	cc	cc	NOUN
eurjchem-1706	593	9	by	by	ADP
eurjchem-1706	593	10	nc	nc	PROPN
eurjchem-1706	593	11	–	–	PUNCT
eurjchem-1706	593	12	doi	doi	PROPN
eurjchem-1706	593	13	:	:	PUNCT
eurjchem-1706	593	14	10.5155	10.5155	NUM
eurjchem-1706	593	15	/	/	SYM
eurjchem-1706	593	16	eurjchem.9.4.287	eurjchem.9.4.287	PROPN
eurjchem-1706	593	17	-	-	PUNCT
eurjchem-1706	593	18	302.1706	302.1706	NUM
eurjchem-1706	593	19	https://www.chemcraftprog.com/	https://www.chemcraftprog.com/	NOUN
eurjchem-1706	593	20	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	PROPN
eurjchem-1706	593	21	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-1706	593	22	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-1706	593	23	1	1	NUM
eurjchem-1706	593	24	.	.	PUNCT
eurjchem-1706	593	25	introduction	introduction	NOUN
eurjchem-1706	593	26	2	2	NUM
eurjchem-1706	593	27	.	.	PUNCT
eurjchem-1706	593	28	experimental	experimental	ADJ
eurjchem-1706	593	29	2.1	2.1	NUM
eurjchem-1706	593	30	.	.	PUNCT
eurjchem-1706	594	1	synthesis	synthesis	NOUN
eurjchem-1706	594	2	2.2	2.2	NUM
eurjchem-1706	594	3	.	.	PUNCT
eurjchem-1706	595	1	solvents	solvent	NOUN
eurjchem-1706	595	2	2.3	2.3	NUM
eurjchem-1706	595	3	.	.	PUNCT
eurjchem-1706	596	1	apparatus	apparatus	PROPN
eurjchem-1706	596	2	2.4	2.4	NUM
eurjchem-1706	596	3	.	.	PUNCT
eurjchem-1706	597	1	antimicrobial	antimicrobial	ADJ
eurjchem-1706	597	2	study	study	NOUN
eurjchem-1706	597	3	2.5	2.5	NUM
eurjchem-1706	597	4	.	.	PUNCT
eurjchem-1706	598	1	computational	computational	ADJ
eurjchem-1706	598	2	method	method	NOUN
eurjchem-1706	598	3	3	3	NUM
eurjchem-1706	598	4	.	.	NOUN
eurjchem-1706	598	5	results	result	NOUN
eurjchem-1706	598	6	and	and	CCONJ
eurjchem-1706	598	7	discussion	discussion	NOUN
eurjchem-1706	598	8	3.1	3.1	NUM
eurjchem-1706	598	9	.	.	PUNCT
eurjchem-1706	599	1	geometric	geometric	ADJ
eurjchem-1706	599	2	parameters	parameter	NOUN
eurjchem-1706	599	3	3.2	3.2	NUM
eurjchem-1706	599	4	.	.	PUNCT
eurjchem-1706	600	1	natural	natural	ADJ
eurjchem-1706	600	2	charge	charge	NOUN
eurjchem-1706	600	3	analysis	analysis	NOUN
eurjchem-1706	600	4	3.3	3.3	NUM
eurjchem-1706	600	5	.	.	PUNCT
eurjchem-1706	601	1	global	global	ADJ
eurjchem-1706	601	2	reactivity	reactivity	NOUN
eurjchem-1706	601	3	descriptors	descriptor	NOUN
eurjchem-1706	601	4	3.4	3.4	NUM
eurjchem-1706	601	5	.	.	PUNCT
eurjchem-1706	602	1	nonlinear	nonlinear	ADJ
eurjchem-1706	602	2	optical	optical	ADJ
eurjchem-1706	602	3	analysis	analysis	NOUN
eurjchem-1706	602	4	3.5	3.5	NUM
eurjchem-1706	602	5	.	.	PUNCT
eurjchem-1706	603	1	density	density	NOUN
eurjchem-1706	603	2	of	of	ADP
eurjchem-1706	603	3	states	state	NOUN
eurjchem-1706	603	4	3.6	3.6	NUM
eurjchem-1706	603	5	.	.	PUNCT
eurjchem-1706	604	1	molecular	molecular	ADJ
eurjchem-1706	604	2	electrostatic	electrostatic	ADJ
eurjchem-1706	604	3	potential	potential	ADJ
eurjchem-1706	604	4	3.7	3.7	NUM
eurjchem-1706	604	5	.	.	PUNCT
eurjchem-1706	604	6	electronic	electronic	ADJ
eurjchem-1706	604	7	absorption	absorption	NOUN
eurjchem-1706	604	8	spectra	spectra	NOUN
eurjchem-1706	604	9	of	of	ADP
eurjchem-1706	604	10	compound	compound	NOUN
eurjchem-1706	604	11	1	1	NUM
eurjchem-1706	604	12	3.8	3.8	NUM
eurjchem-1706	604	13	.	.	PUNCT
eurjchem-1706	605	1	electronic	electronic	ADJ
eurjchem-1706	605	2	absorption	absorption	NOUN
eurjchem-1706	605	3	spectra	spectra	NOUN
eurjchem-1706	605	4	of	of	ADP
eurjchem-1706	605	5	compound	compound	NOUN
eurjchem-1706	605	6	2	2	NUM
eurjchem-1706	605	7	3.9	3.9	NUM
eurjchem-1706	605	8	.	.	PUNCT
eurjchem-1706	606	1	electronic	electronic	ADJ
eurjchem-1706	606	2	absorption	absorption	NOUN
eurjchem-1706	606	3	spectra	spectra	NOUN
eurjchem-1706	606	4	of	of	ADP
eurjchem-1706	606	5	compound	compound	NOUN
eurjchem-1706	606	6	3	3	NUM
eurjchem-1706	606	7	3.10	3.10	NUM
eurjchem-1706	606	8	.	.	PUNCT
eurjchem-1706	607	1	electronic	electronic	ADJ
eurjchem-1706	607	2	absorption	absorption	NOUN
eurjchem-1706	607	3	spectra	spectra	NOUN
eurjchem-1706	607	4	of	of	ADP
eurjchem-1706	607	5	compound	compound	NOUN
eurjchem-1706	607	6	4	4	NUM
eurjchem-1706	607	7	3.11	3.11	NUM
eurjchem-1706	607	8	.	.	PUNCT
eurjchem-1706	608	1	electronic	electronic	ADJ
eurjchem-1706	608	2	absorption	absorption	NOUN
eurjchem-1706	608	3	spectra	spectra	NOUN
eurjchem-1706	608	4	of	of	ADP
eurjchem-1706	608	5	compound	compound	NOUN
eurjchem-1706	608	6	5	5	NUM
eurjchem-1706	608	7	3.12	3.12	NUM
eurjchem-1706	608	8	.	.	PUNCT
eurjchem-1706	609	1	antimicrobial	antimicrobial	ADJ
eurjchem-1706	609	2	activity	activity	NOUN
eurjchem-1706	609	3	3.13	3.13	NUM
eurjchem-1706	609	4	.	.	PUNCT
eurjchem-1706	610	1	structure	structure	NOUN
eurjchem-1706	610	2	activity	activity	NOUN
eurjchem-1706	610	3	relationship	relationship	NOUN
eurjchem-1706	610	4	(	(	PUNCT
eurjchem-1706	610	5	sar	sar	PROPN
eurjchem-1706	610	6	)	)	PUNCT
eurjchem-1706	610	7	4	4	NUM
eurjchem-1706	610	8	.	.	PUNCT
eurjchem-1706	611	1	conclusion	conclusion	NOUN
eurjchem-1706	611	2	acknowledgements	acknowledgement	NOUN
eurjchem-1706	611	3	supporting	support	VERB
eurjchem-1706	611	4	information	information	NOUN
eurjchem-1706	611	5	disclosure	disclosure	NOUN
eurjchem-1706	611	6	statement	statement	NOUN
eurjchem-1706	611	7	orcid	orcid	PROPN
eurjchem-1706	611	8	references	reference	NOUN
eurjchem-1706	611	9	printfield10	printfield10	NOUN
eurjchem-1706	611	10	:	:	PUNCT
eurjchem-1706	611	11	printfield11	printfield11	NOUN
eurjchem-1706	611	12	:	:	PUNCT
eurjchem-1706	611	13	printfield12	printfield12	PROPN
eurjchem-1706	611	14	:	:	PUNCT
eurjchem-1706	611	15	printfield13	printfield13	VERB
eurjchem-1706	611	16	:	:	PUNCT
eurjchem-1706	611	17	printfield14	printfield14	NOUN
eurjchem-1706	611	18	:	:	PUNCT
eurjchem-1706	611	19	printfield15	printfield15	NOUN
eurjchem-1706	611	20	:	:	PUNCT
eurjchem-1706	611	21	printfield16	printfield16	ADJ
eurjchem-1706	611	22	:	:	PUNCT
eurjchem-1706	611	23	printfield17	printfield17	NOUN
eurjchem-1706	611	24	:	:	PUNCT
eurjchem-1706	611	25	printfield18	printfield18	NOUN
eurjchem-1706	611	26	:	:	PUNCT
eurjchem-1706	611	27	printfield19	printfield19	NOUN
eurjchem-1706	611	28	:	:	PUNCT
eurjchem-1706	611	29	printfield110	printfield110	PROPN
eurjchem-1706	611	30	:	:	PUNCT
eurjchem-1706	611	31	printfield111	printfield111	PROPN
eurjchem-1706	611	32	:	:	PUNCT
eurjchem-1706	611	33	printfield112	printfield112	PROPN
eurjchem-1706	611	34	:	:	PUNCT
eurjchem-1706	611	35	printfield113	printfield113	ADJ
eurjchem-1706	611	36	:	:	PUNCT
eurjchem-1706	611	37	printfield114	printfield114	PROPN
eurjchem-1706	611	38	:	:	PUNCT
eurjchem-1706	611	39	printfield115	printfield115	PROPN
eurjchem-1706	611	40	:	:	PUNCT
eurjchem-1706	611	41	printfield20	printfield20	PROPN
eurjchem-1706	611	42	:	:	PUNCT
eurjchem-1706	611	43	printfield21	printfield21	ADJ
eurjchem-1706	611	44	:	:	PUNCT
eurjchem-1706	611	45	printfield22	printfield22	NOUN
eurjchem-1706	611	46	:	:	PUNCT
eurjchem-1706	611	47	printfield23	printfield23	NOUN
eurjchem-1706	611	48	:	:	PUNCT
eurjchem-1706	611	49	printfield24	printfield24	NOUN
eurjchem-1706	611	50	:	:	PUNCT
eurjchem-1706	611	51	printfield25	printfield25	NOUN
eurjchem-1706	611	52	:	:	PUNCT
eurjchem-1706	611	53	printfield26	printfield26	ADJ
eurjchem-1706	611	54	:	:	PUNCT
eurjchem-1706	611	55	printfield27	printfield27	NOUN
eurjchem-1706	611	56	:	:	PUNCT
eurjchem-1706	611	57	printfield28	printfield28	NOUN
eurjchem-1706	611	58	:	:	PUNCT
eurjchem-1706	611	59	printfield29	printfield29	ADV
eurjchem-1706	611	60	:	:	PUNCT
eurjchem-1706	611	61	printfield210	printfield210	PROPN
eurjchem-1706	611	62	:	:	PUNCT
eurjchem-1706	611	63	printfield211	printfield211	PROPN
eurjchem-1706	611	64	:	:	PUNCT
eurjchem-1706	612	1	printfield212	printfield212	PROPN
eurjchem-1706	612	2	:	:	PUNCT
eurjchem-1706	612	3	printfield213	printfield213	PROPN
eurjchem-1706	612	4	:	:	PUNCT
eurjchem-1706	612	5	printfield214	printfield214	PROPN
eurjchem-1706	612	6	:	:	PUNCT
eurjchem-1706	612	7	printfield215	printfield215	ADJ
eurjchem-1706	612	8	:	:	PUNCT