id	sid	tid	token	lemma	pos
eurjchem-169	1	1	untitled	untitle	VERB
eurjchem-169	1	2	european	european	PROPN
eurjchem-169	1	3	journal	journal	PROPN
eurjchem-169	1	4	of	of	ADP
eurjchem-169	1	5	chemistry	chemistry	NOUN
eurjchem-169	1	6	2	2	NUM
eurjchem-169	1	7	(	(	PUNCT
eurjchem-169	1	8	2	2	NUM
eurjchem-169	1	9	)	)	PUNCT
eurjchem-169	1	10	(	(	PUNCT
eurjchem-169	1	11	2011	2011	NUM
eurjchem-169	1	12	)	)	PUNCT
eurjchem-169	1	13	136‐145	136‐145	PROPN
eurjchem-169	1	14	european	european	PROPN
eurjchem-169	1	15	journal	journal	PROPN
eurjchem-169	1	16	of	of	ADP
eurjchem-169	1	17	chemistry	chemistry	NOUN
eurjchem-169	1	18	issn	issn	PROPN
eurjchem-169	1	19	2153‐2249	2153‐2249	PROPN
eurjchem-169	1	20	(	(	PUNCT
eurjchem-169	1	21	print	print	NOUN
eurjchem-169	1	22	)	)	PUNCT
eurjchem-169	1	23	/	/	SYM
eurjchem-169	1	24	issn	issn	PROPN
eurjchem-169	1	25	2153‐2257	2153‐2257	NUM
eurjchem-169	1	26	(	(	PUNCT
eurjchem-169	1	27	online	online	ADJ
eurjchem-169	1	28	)	)	PUNCT
eurjchem-169	1	29			NOUN
eurjchem-169	1	30	2011	2011	NUM
eurjchem-169	1	31	eurjchem	eurjchem	PROPN
eurjchem-169	1	32	doi:10.5155	doi:10.5155	PROPN
eurjchem-169	1	33	/	/	SYM
eurjchem-169	1	34	eurjchem.2.2.136‐145.169	eurjchem.2.2.136‐145.169	ADJ
eurjchem-169	1	35	european	european	PROPN
eurjchem-169	1	36	journal	journal	PROPN
eurjchem-169	1	37	of	of	ADP
eurjchem-169	1	38	chemistry	chemistry	PROPN
eurjchem-169	1	39	journal	journal	PROPN
eurjchem-169	1	40	homepage	homepage	NOUN
eurjchem-169	1	41	:	:	PUNCT
eurjchem-169	1	42	www.eurjchem.com	www.eurjchem.com	X
eurjchem-169	1	43	theoretical	theoretical	ADJ
eurjchem-169	1	44	and	and	CCONJ
eurjchem-169	1	45	experimental	experimental	ADJ
eurjchem-169	1	46	studies	study	NOUN
eurjchem-169	1	47	on	on	ADP
eurjchem-169	1	48	2‐(2‐methyl‐5‐nitro‐1‐imidazolyl)ethanol	2‐(2‐methyl‐5‐nitro‐1‐imidazolyl)ethanol	NUM
eurjchem-169	1	49	sirukarumbur	sirukarumbur	PROPN
eurjchem-169	1	50	panduranga	panduranga	NOUN
eurjchem-169	1	51	vijaya	vijaya	PROPN
eurjchem-169	1	52	chamundeeswaria	chamundeeswaria	PROPN
eurjchem-169	1	53	,	,	PUNCT
eurjchem-169	1	54	emmanuel	emmanuel	PROPN
eurjchem-169	1	55	rajan	rajan	PROPN
eurjchem-169	1	56	james	james	PROPN
eurjchem-169	1	57	jebaseelan	jebaseelan	PROPN
eurjchem-169	1	58	samuela	samuela	PROPN
eurjchem-169	1	59	and	and	CCONJ
eurjchem-169	1	60	namadevan	namadevan	NOUN
eurjchem-169	1	61	sundaraganesanb	sundaraganesanb	NOUN
eurjchem-169	1	62	,	,	PUNCT
eurjchem-169	1	63	*	*	PUNCT
eurjchem-169	1	64	a	a	DET
eurjchem-169	1	65	photonics	photonics	NOUN
eurjchem-169	1	66	division	division	NOUN
eurjchem-169	1	67	,	,	PUNCT
eurjchem-169	1	68	school	school	NOUN
eurjchem-169	1	69	of	of	ADP
eurjchem-169	1	70	advanced	advanced	ADJ
eurjchem-169	1	71	sciences	science	NOUN
eurjchem-169	1	72	,	,	PUNCT
eurjchem-169	1	73	vellore	vellore	PROPN
eurjchem-169	1	74	institute	institute	PROPN
eurjchem-169	1	75	of	of	ADP
eurjchem-169	1	76	technology	technology	PROPN
eurjchem-169	1	77	university	university	PROPN
eurjchem-169	1	78	,	,	PUNCT
eurjchem-169	1	79	vellore	vellore	NOUN
eurjchem-169	1	80	,	,	PUNCT
eurjchem-169	1	81	632014	632014	NUM
eurjchem-169	1	82	,	,	PUNCT
eurjchem-169	1	83	tamilnadu	tamilnadu	NOUN
eurjchem-169	1	84	,	,	PUNCT
eurjchem-169	1	85	india	india	PROPN
eurjchem-169	1	86	b	b	PROPN
eurjchem-169	1	87	department	department	PROPN
eurjchem-169	1	88	of	of	ADP
eurjchem-169	1	89	engineering	engineering	PROPN
eurjchem-169	1	90	physics	physics	PROPN
eurjchem-169	1	91	,	,	PUNCT
eurjchem-169	1	92	annamalai	annamalai	PROPN
eurjchem-169	1	93	university	university	PROPN
eurjchem-169	1	94	,	,	PUNCT
eurjchem-169	1	95	annamalai	annamalai	PROPN
eurjchem-169	1	96	nagar	nagar	PROPN
eurjchem-169	1	97	chidambaram	chidambaram	PROPN
eurjchem-169	1	98	,	,	PUNCT
eurjchem-169	1	99	608002	608002	NUM
eurjchem-169	1	100	,	,	PUNCT
eurjchem-169	1	101	india	india	PROPN
eurjchem-169	1	102	*	*	PUNCT
eurjchem-169	1	103	corresponding	correspond	VERB
eurjchem-169	1	104	author	author	NOUN
eurjchem-169	1	105	at	at	ADP
eurjchem-169	1	106	:	:	PUNCT
eurjchem-169	1	107	department	department	NOUN
eurjchem-169	1	108	of	of	ADP
eurjchem-169	1	109	engineeringphysics	engineeringphysic	NOUN
eurjchem-169	1	110	,	,	PUNCT
eurjchem-169	1	111	annamalai	annamalai	PROPN
eurjchem-169	1	112	university	university	PROPN
eurjchem-169	1	113	,	,	PUNCT
eurjchem-169	1	114	annamalai	annamalai	PROPN
eurjchem-169	1	115	nagar	nagar	PROPN
eurjchem-169	1	116	chidambaram	chidambaram	PROPN
eurjchem-169	1	117	,	,	PUNCT
eurjchem-169	1	118	608002	608002	NUM
eurjchem-169	1	119	,	,	PUNCT
eurjchem-169	1	120	india	india	PROPN
eurjchem-169	1	121	.	.	PUNCT
eurjchem-169	2	1	tel	tel	PROPN
eurjchem-169	2	2	.	.	PUNCT
eurjchem-169	2	3	:	:	PUNCT
eurjchem-169	3	1	+91.9442068405	+91.9442068405	ADJ
eurjchem-169	3	2	;	;	PUNCT
eurjchem-169	3	3	fax	fax	NOUN
eurjchem-169	3	4	:	:	PUNCT
eurjchem-169	3	5	+91.4144.238145	+91.4144.238145	PROPN
eurjchem-169	3	6	.	.	PUNCT
eurjchem-169	3	7	e‐mail	e‐mail	PUNCT
eurjchem-169	4	1	address	address	NOUN
eurjchem-169	4	2	:	:	PUNCT
eurjchem-169	4	3	sundaraganesan_n2003@yahoo.co.in	sundaraganesan_n2003@yahoo.co.in	X
eurjchem-169	4	4	(	(	PUNCT
eurjchem-169	4	5	n.	n.	NOUN
eurjchem-169	4	6	sundaraganesan	sundaraganesan	NOUN
eurjchem-169	4	7	)	)	PUNCT
eurjchem-169	4	8	.	.	PUNCT
eurjchem-169	5	1	article	article	NOUN
eurjchem-169	5	2	information	information	PROPN
eurjchem-169	5	3	abstract	abstract	ADV
eurjchem-169	5	4	received	receive	VERB
eurjchem-169	5	5	:	:	PUNCT
eurjchem-169	5	6	16	16	NUM
eurjchem-169	5	7	june	june	PROPN
eurjchem-169	5	8	2010	2010	NUM
eurjchem-169	5	9	received	receive	VERB
eurjchem-169	5	10	in	in	ADP
eurjchem-169	5	11	revised	revise	VERB
eurjchem-169	5	12	form	form	NOUN
eurjchem-169	5	13	:	:	PUNCT
eurjchem-169	5	14	10	10	NUM
eurjchem-169	5	15	october	october	NOUN
eurjchem-169	5	16	2010	2010	NUM
eurjchem-169	5	17	accepted	accept	VERB
eurjchem-169	5	18	:	:	PUNCT
eurjchem-169	5	19	14	14	NUM
eurjchem-169	5	20	november	november	PROPN
eurjchem-169	5	21	2010	2010	NUM
eurjchem-169	5	22	online	online	NOUN
eurjchem-169	5	23	:	:	PUNCT
eurjchem-169	5	24	30	30	NUM
eurjchem-169	5	25	june	june	PROPN
eurjchem-169	5	26	2011	2011	NUM
eurjchem-169	5	27	keywords	keyword	NOUN
eurjchem-169	5	28	in	in	ADP
eurjchem-169	5	29	this	this	DET
eurjchem-169	5	30	work	work	NOUN
eurjchem-169	5	31	,	,	PUNCT
eurjchem-169	5	32	we	we	PRON
eurjchem-169	5	33	report	report	VERB
eurjchem-169	5	34	a	a	DET
eurjchem-169	5	35	combined	combined	ADJ
eurjchem-169	5	36	experimental	experimental	ADJ
eurjchem-169	5	37	and	and	CCONJ
eurjchem-169	5	38	theoretical	theoretical	ADJ
eurjchem-169	5	39	study	study	NOUN
eurjchem-169	5	40	on	on	ADP
eurjchem-169	5	41	molecular	molecular	ADJ
eurjchem-169	5	42	structure	structure	NOUN
eurjchem-169	5	43	,	,	PUNCT
eurjchem-169	5	44	vibrational	vibrational	ADJ
eurjchem-169	5	45	spectra	spectra	NOUN
eurjchem-169	5	46	,	,	PUNCT
eurjchem-169	5	47	natural	natural	ADJ
eurjchem-169	5	48	bond	bond	NOUN
eurjchem-169	5	49	orbital	orbital	NOUN
eurjchem-169	5	50	(	(	PUNCT
eurjchem-169	5	51	nbo	nbo	PROPN
eurjchem-169	5	52	)	)	PUNCT
eurjchem-169	5	53	and	and	CCONJ
eurjchem-169	5	54	uv	uv	NOUN
eurjchem-169	5	55	spectral	spectral	ADJ
eurjchem-169	5	56	analysis	analysis	NOUN
eurjchem-169	5	57	of	of	ADP
eurjchem-169	5	58	[	[	X
eurjchem-169	5	59	2‐(2‐	2‐(2‐	PROPN
eurjchem-169	5	60	methyl‐5‐nitro‐1‐imidazolyl	methyl‐5‐nitro‐1‐imidazolyl	ADJ
eurjchem-169	5	61	)	)	PUNCT
eurjchem-169	5	62	ethanol	ethanol	NOUN
eurjchem-169	5	63	]	]	PUNCT
eurjchem-169	5	64	(	(	PUNCT
eurjchem-169	5	65	metronidazole‐mtd	metronidazole‐mtd	NOUN
eurjchem-169	5	66	)	)	PUNCT
eurjchem-169	5	67	.	.	PUNCT
eurjchem-169	6	1	the	the	DET
eurjchem-169	6	2	ft‐ir	ft‐ir	ADJ
eurjchem-169	6	3	solid	solid	ADJ
eurjchem-169	6	4	phase	phase	NOUN
eurjchem-169	6	5	(	(	PUNCT
eurjchem-169	6	6	4000‐	4000‐	NUM
eurjchem-169	6	7	400	400	NUM
eurjchem-169	6	8	cm‐1	cm‐1	NOUN
eurjchem-169	6	9	)	)	PUNCT
eurjchem-169	6	10	liquid	liquid	ADJ
eurjchem-169	6	11	phase	phase	NOUN
eurjchem-169	6	12	,	,	PUNCT
eurjchem-169	6	13	and	and	CCONJ
eurjchem-169	6	14	ft‐raman	ft‐raman	PROPN
eurjchem-169	6	15	spectra	spectra	PROPN
eurjchem-169	6	16	(	(	PUNCT
eurjchem-169	6	17	3500‐50	3500‐50	NUM
eurjchem-169	6	18	cm‐1	cm‐1	NOUN
eurjchem-169	6	19	)	)	PUNCT
eurjchem-169	6	20	of	of	ADP
eurjchem-169	6	21	mtd	mtd	PROPN
eurjchem-169	6	22	were	be	AUX
eurjchem-169	6	23	recorded	record	VERB
eurjchem-169	6	24	.	.	PUNCT
eurjchem-169	7	1	the	the	DET
eurjchem-169	7	2	molecular	molecular	ADJ
eurjchem-169	7	3	geometry	geometry	NOUN
eurjchem-169	7	4	,	,	PUNCT
eurjchem-169	7	5	harmonic	harmonic	ADJ
eurjchem-169	7	6	vibrational	vibrational	ADJ
eurjchem-169	7	7	frequencies	frequency	NOUN
eurjchem-169	7	8	and	and	CCONJ
eurjchem-169	7	9	bonding	bonding	NOUN
eurjchem-169	7	10	features	feature	NOUN
eurjchem-169	7	11	of	of	ADP
eurjchem-169	7	12	mtd	mtd	PROPN
eurjchem-169	7	13	in	in	ADP
eurjchem-169	7	14	the	the	DET
eurjchem-169	7	15	ground	ground	NOUN
eurjchem-169	7	16	state	state	NOUN
eurjchem-169	7	17	have	have	AUX
eurjchem-169	7	18	been	be	AUX
eurjchem-169	7	19	calculated	calculate	VERB
eurjchem-169	7	20	using	use	VERB
eurjchem-169	7	21	the	the	DET
eurjchem-169	7	22	density	density	NOUN
eurjchem-169	7	23	functional	functional	ADJ
eurjchem-169	7	24	method	method	NOUN
eurjchem-169	7	25	b3lyp	b3lyp	PROPN
eurjchem-169	7	26	with	with	ADP
eurjchem-169	7	27	6‐	6‐	PROPN
eurjchem-169	7	28	311g(d	311g(d	NUM
eurjchem-169	7	29	,	,	PUNCT
eurjchem-169	7	30	p	p	NOUN
eurjchem-169	7	31	)	)	PUNCT
eurjchem-169	7	32	as	as	ADP
eurjchem-169	7	33	basis	basis	NOUN
eurjchem-169	7	34	set	set	NOUN
eurjchem-169	7	35	.	.	PUNCT
eurjchem-169	8	1	the	the	DET
eurjchem-169	8	2	assignments	assignment	NOUN
eurjchem-169	8	3	of	of	ADP
eurjchem-169	8	4	the	the	DET
eurjchem-169	8	5	vibrational	vibrational	ADJ
eurjchem-169	8	6	spectra	spectra	NOUN
eurjchem-169	8	7	have	have	AUX
eurjchem-169	8	8	been	be	AUX
eurjchem-169	8	9	carried	carry	VERB
eurjchem-169	8	10	out	out	ADP
eurjchem-169	8	11	with	with	ADP
eurjchem-169	8	12	the	the	DET
eurjchem-169	8	13	help	help	NOUN
eurjchem-169	8	14	of	of	ADP
eurjchem-169	8	15	the	the	DET
eurjchem-169	8	16	gauss	gauss	PROPN
eurjchem-169	8	17	view	view	NOUN
eurjchem-169	8	18	program	program	NOUN
eurjchem-169	8	19	package	package	NOUN
eurjchem-169	8	20	.	.	PUNCT
eurjchem-169	9	1	stability	stability	NOUN
eurjchem-169	9	2	of	of	ADP
eurjchem-169	9	3	the	the	DET
eurjchem-169	9	4	molecule	molecule	NOUN
eurjchem-169	9	5	arising	arise	VERB
eurjchem-169	9	6	from	from	ADP
eurjchem-169	9	7	hyperconjugative	hyperconjugative	ADJ
eurjchem-169	9	8	interactions	interaction	NOUN
eurjchem-169	9	9	and	and	CCONJ
eurjchem-169	9	10	charge	charge	NOUN
eurjchem-169	9	11	delocalization	delocalization	NOUN
eurjchem-169	9	12	have	have	AUX
eurjchem-169	9	13	been	be	AUX
eurjchem-169	9	14	analyzed	analyze	VERB
eurjchem-169	9	15	using	use	VERB
eurjchem-169	9	16	natural	natural	ADJ
eurjchem-169	9	17	bond	bond	NOUN
eurjchem-169	9	18	orbital	orbital	ADJ
eurjchem-169	9	19	analysis	analysis	NOUN
eurjchem-169	9	20	.	.	PUNCT
eurjchem-169	10	1	the	the	DET
eurjchem-169	10	2	results	result	NOUN
eurjchem-169	10	3	show	show	VERB
eurjchem-169	10	4	that	that	SCONJ
eurjchem-169	10	5	charge	charge	NOUN
eurjchem-169	10	6	in	in	ADP
eurjchem-169	10	7	electron	electron	NOUN
eurjchem-169	10	8	density	density	NOUN
eurjchem-169	10	9	(	(	PUNCT
eurjchem-169	10	10	ed	ed	NOUN
eurjchem-169	10	11	)	)	PUNCT
eurjchem-169	10	12	in	in	ADP
eurjchem-169	10	13	the	the	DET
eurjchem-169	10	14	σ	σ	PROPN
eurjchem-169	10	15	*	*	PROPN
eurjchem-169	10	16	and	and	CCONJ
eurjchem-169	10	17	π	π	PROPN
eurjchem-169	10	18	*	*	PUNCT
eurjchem-169	10	19	antibonding	antibonde	VERB
eurjchem-169	10	20	orbitals	orbital	NOUN
eurjchem-169	10	21	and	and	CCONJ
eurjchem-169	10	22	second	second	ADJ
eurjchem-169	10	23	order	order	NOUN
eurjchem-169	10	24	stabilization	stabilization	NOUN
eurjchem-169	10	25	energies	energy	NOUN
eurjchem-169	10	26	e2	e2	PROPN
eurjchem-169	10	27	confirms	confirm	VERB
eurjchem-169	10	28	the	the	DET
eurjchem-169	10	29	occurrence	occurrence	NOUN
eurjchem-169	10	30	of	of	ADP
eurjchem-169	10	31	intramolecular	intramolecular	ADJ
eurjchem-169	10	32	charge	charge	NOUN
eurjchem-169	10	33	transfer	transfer	NOUN
eurjchem-169	10	34	(	(	PUNCT
eurjchem-169	10	35	ict	ict	PROPN
eurjchem-169	10	36	)	)	PUNCT
eurjchem-169	10	37	within	within	ADP
eurjchem-169	10	38	the	the	DET
eurjchem-169	10	39	molecule	molecule	NOUN
eurjchem-169	10	40	.	.	PUNCT
eurjchem-169	11	1	the	the	DET
eurjchem-169	11	2	uv	uv	NOUN
eurjchem-169	11	3	spectrum	spectrum	NOUN
eurjchem-169	11	4	was	be	AUX
eurjchem-169	11	5	measured	measure	VERB
eurjchem-169	11	6	in	in	ADP
eurjchem-169	11	7	ethanol	ethanol	NOUN
eurjchem-169	11	8	solution	solution	NOUN
eurjchem-169	11	9	.	.	PUNCT
eurjchem-169	12	1	the	the	DET
eurjchem-169	12	2	energy	energy	NOUN
eurjchem-169	12	3	and	and	CCONJ
eurjchem-169	12	4	oscillator	oscillator	NOUN
eurjchem-169	12	5	strength	strength	NOUN
eurjchem-169	12	6	calculated	calculate	VERB
eurjchem-169	12	7	by	by	ADP
eurjchem-169	12	8	time‐dependent	time‐dependent	NOUN
eurjchem-169	12	9	density	density	NOUN
eurjchem-169	12	10	functional	functional	ADJ
eurjchem-169	12	11	theory	theory	NOUN
eurjchem-169	12	12	(	(	PUNCT
eurjchem-169	12	13	td‐dft	td‐dft	NOUN
eurjchem-169	12	14	)	)	PUNCT
eurjchem-169	12	15	results	result	NOUN
eurjchem-169	12	16	complement	complement	VERB
eurjchem-169	12	17	the	the	DET
eurjchem-169	12	18	experimental	experimental	ADJ
eurjchem-169	12	19	findings	finding	NOUN
eurjchem-169	12	20	.	.	PUNCT
eurjchem-169	13	1	the	the	DET
eurjchem-169	13	2	calculated	calculated	ADJ
eurjchem-169	13	3	homo	homo	NOUN
eurjchem-169	13	4	and	and	CCONJ
eurjchem-169	13	5	lumo	lumo	NOUN
eurjchem-169	13	6	energies	energy	NOUN
eurjchem-169	13	7	show	show	VERB
eurjchem-169	13	8	that	that	SCONJ
eurjchem-169	13	9	charge	charge	NOUN
eurjchem-169	13	10	transfer	transfer	NOUN
eurjchem-169	13	11	occurs	occur	VERB
eurjchem-169	13	12	within	within	ADP
eurjchem-169	13	13	the	the	DET
eurjchem-169	13	14	molecule	molecule	NOUN
eurjchem-169	13	15	.	.	PUNCT
eurjchem-169	14	1	the	the	PRON
eurjchem-169	14	2	1h	1h	NUM
eurjchem-169	14	3	and	and	CCONJ
eurjchem-169	14	4	13c	13c	NOUN
eurjchem-169	14	5	nuclear	nuclear	ADJ
eurjchem-169	14	6	magnetic	magnetic	ADJ
eurjchem-169	14	7	resonance	resonance	NOUN
eurjchem-169	14	8	(	(	PUNCT
eurjchem-169	14	9	nmr	nmr	NOUN
eurjchem-169	14	10	)	)	PUNCT
eurjchem-169	14	11	chemical	chemical	ADJ
eurjchem-169	14	12	shifts	shift	NOUN
eurjchem-169	14	13	of	of	ADP
eurjchem-169	14	14	the	the	DET
eurjchem-169	14	15	molecule	molecule	NOUN
eurjchem-169	14	16	were	be	AUX
eurjchem-169	14	17	calculated	calculate	VERB
eurjchem-169	14	18	by	by	ADP
eurjchem-169	14	19	the	the	DET
eurjchem-169	14	20	gauge	gauge	ADJ
eurjchem-169	14	21	independent	independent	ADJ
eurjchem-169	14	22	atomic	atomic	ADJ
eurjchem-169	14	23	orbital	orbital	NOUN
eurjchem-169	14	24	(	(	PUNCT
eurjchem-169	14	25	giao	giao	NOUN
eurjchem-169	14	26	)	)	PUNCT
eurjchem-169	14	27	method	method	NOUN
eurjchem-169	14	28	and	and	CCONJ
eurjchem-169	14	29	compared	compare	VERB
eurjchem-169	14	30	with	with	ADP
eurjchem-169	14	31	experimental	experimental	ADJ
eurjchem-169	14	32	results	result	NOUN
eurjchem-169	14	33	.	.	PUNCT
eurjchem-169	15	1	finally	finally	ADV
eurjchem-169	15	2	the	the	DET
eurjchem-169	15	3	results	result	NOUN
eurjchem-169	15	4	of	of	ADP
eurjchem-169	15	5	calculations	calculation	NOUN
eurjchem-169	15	6	were	be	AUX
eurjchem-169	15	7	applied	apply	VERB
eurjchem-169	15	8	to	to	PART
eurjchem-169	15	9	simulate	simulate	VERB
eurjchem-169	15	10	infrared	infrared	NOUN
eurjchem-169	15	11	and	and	CCONJ
eurjchem-169	15	12	raman	raman	ADJ
eurjchem-169	15	13	spectra	spectra	NOUN
eurjchem-169	15	14	of	of	ADP
eurjchem-169	15	15	the	the	DET
eurjchem-169	15	16	title	title	NOUN
eurjchem-169	15	17	compound	compound	NOUN
eurjchem-169	15	18	which	which	PRON
eurjchem-169	15	19	show	show	VERB
eurjchem-169	15	20	good	good	ADJ
eurjchem-169	15	21	agreement	agreement	NOUN
eurjchem-169	15	22	with	with	ADP
eurjchem-169	15	23	observed	observed	ADJ
eurjchem-169	15	24	spectra	spectra	PROPN
eurjchem-169	15	25	.	.	PROPN
eurjchem-169	16	1	vibrational	vibrational	PROPN
eurjchem-169	16	2	spectra	spectra	PROPN
eurjchem-169	16	3	nbo	nbo	PROPN
eurjchem-169	16	4	analysis	analysis	NOUN
eurjchem-169	16	5	td‐dft	td‐dft	PROPN
eurjchem-169	16	6	uv	uv	PROPN
eurjchem-169	16	7	spectra	spectra	PROPN
eurjchem-169	16	8	nmr	nmr	NOUN
eurjchem-169	16	9	metronidazole	metronidazole	NOUN
eurjchem-169	16	10	1	1	NUM
eurjchem-169	16	11	.	.	PUNCT
eurjchem-169	16	12	introduction	introduction	NOUN
eurjchem-169	16	13	metronidazole	metronidazole	NOUN
eurjchem-169	16	14	(	(	PUNCT
eurjchem-169	16	15	mtd	mtd	PROPN
eurjchem-169	16	16	)	)	PUNCT
eurjchem-169	16	17	is	be	AUX
eurjchem-169	16	18	an	an	DET
eurjchem-169	16	19	antibiotic	antibiotic	NOUN
eurjchem-169	16	20	used	use	VERB
eurjchem-169	16	21	to	to	PART
eurjchem-169	16	22	treat	treat	VERB
eurjchem-169	16	23	different	different	ADJ
eurjchem-169	16	24	kinds	kind	NOUN
eurjchem-169	16	25	of	of	ADP
eurjchem-169	16	26	infections	infection	NOUN
eurjchem-169	16	27	.	.	PUNCT
eurjchem-169	17	1	it	it	PRON
eurjchem-169	17	2	is	be	AUX
eurjchem-169	17	3	available	available	ADJ
eurjchem-169	17	4	in	in	ADP
eurjchem-169	17	5	oral	oral	ADJ
eurjchem-169	17	6	,	,	PUNCT
eurjchem-169	17	7	rectal	rectal	ADJ
eurjchem-169	17	8	,	,	PUNCT
eurjchem-169	17	9	vaginal	vaginal	ADJ
eurjchem-169	17	10	and	and	CCONJ
eurjchem-169	17	11	topical	topical	ADJ
eurjchem-169	17	12	preparations	preparation	NOUN
eurjchem-169	17	13	.	.	PUNCT
eurjchem-169	18	1	metronidazole	metronidazole	NOUN
eurjchem-169	18	2	is	be	AUX
eurjchem-169	18	3	commonly	commonly	ADV
eurjchem-169	18	4	used	use	VERB
eurjchem-169	18	5	for	for	ADP
eurjchem-169	18	6	vaginal	vaginal	ADJ
eurjchem-169	18	7	infections	infection	NOUN
eurjchem-169	18	8	for	for	ADP
eurjchem-169	18	9	which	which	PRON
eurjchem-169	18	10	pregnant	pregnant	ADJ
eurjchem-169	18	11	women	woman	NOUN
eurjchem-169	18	12	can	can	AUX
eurjchem-169	18	13	require	require	VERB
eurjchem-169	18	14	treatment	treatment	NOUN
eurjchem-169	18	15	.	.	PUNCT
eurjchem-169	19	1	it	it	PRON
eurjchem-169	19	2	has	have	AUX
eurjchem-169	19	3	been	be	AUX
eurjchem-169	19	4	available	available	ADJ
eurjchem-169	19	5	in	in	ADP
eurjchem-169	19	6	the	the	DET
eurjchem-169	19	7	market	market	NOUN
eurjchem-169	19	8	for	for	ADP
eurjchem-169	19	9	more	more	ADJ
eurjchem-169	19	10	than	than	ADP
eurjchem-169	19	11	40	40	NUM
eurjchem-169	19	12	years	year	NOUN
eurjchem-169	19	13	.	.	PUNCT
eurjchem-169	20	1	another	another	DET
eurjchem-169	20	2	name	name	NOUN
eurjchem-169	20	3	for	for	ADP
eurjchem-169	20	4	metronidazole	metronidazole	NOUN
eurjchem-169	20	5	is	be	AUX
eurjchem-169	20	6	flagyl	flagyl	NOUN
eurjchem-169	20	7	[	[	X
eurjchem-169	20	8	1	1	NUM
eurjchem-169	20	9	]	]	PUNCT
eurjchem-169	20	10	.	.	PUNCT
eurjchem-169	21	1	it	it	PRON
eurjchem-169	21	2	is	be	AUX
eurjchem-169	21	3	a	a	DET
eurjchem-169	21	4	highly	highly	ADV
eurjchem-169	21	5	effective	effective	ADJ
eurjchem-169	21	6	drug	drug	NOUN
eurjchem-169	21	7	for	for	ADP
eurjchem-169	21	8	the	the	DET
eurjchem-169	21	9	treatment	treatment	NOUN
eurjchem-169	21	10	of	of	ADP
eurjchem-169	21	11	intestinal	intestinal	ADJ
eurjchem-169	21	12	amoebiasis	amoebiasis	NOUN
eurjchem-169	21	13	,	,	PUNCT
eurjchem-169	21	14	giardiasis	giardiasis	NOUN
eurjchem-169	21	15	,	,	PUNCT
eurjchem-169	21	16	trichomoniasis	trichomoniasis	NOUN
eurjchem-169	21	17	and	and	CCONJ
eurjchem-169	21	18	for	for	ADP
eurjchem-169	21	19	the	the	DET
eurjchem-169	21	20	prevention	prevention	NOUN
eurjchem-169	21	21	of	of	ADP
eurjchem-169	21	22	other	other	ADJ
eurjchem-169	21	23	mechanism	mechanism	NOUN
eurjchem-169	21	24	of	of	ADP
eurjchem-169	21	25	this	this	DET
eurjchem-169	21	26	drug	drug	NOUN
eurjchem-169	21	27	,	,	PUNCT
eurjchem-169	21	28	it	it	PRON
eurjchem-169	21	29	is	be	AUX
eurjchem-169	21	30	accepted	accept	VERB
eurjchem-169	21	31	that	that	SCONJ
eurjchem-169	21	32	its	its	PRON
eurjchem-169	21	33	reduced	reduce	VERB
eurjchem-169	21	34	form	form	NOUN
eurjchem-169	21	35	is	be	AUX
eurjchem-169	21	36	the	the	DET
eurjchem-169	21	37	one	one	NOUN
eurjchem-169	21	38	that	that	PRON
eurjchem-169	21	39	really	really	ADV
eurjchem-169	21	40	provokes	provoke	VERB
eurjchem-169	21	41	the	the	DET
eurjchem-169	21	42	biochemical	biochemical	ADJ
eurjchem-169	21	43	damages	damage	NOUN
eurjchem-169	21	44	resulting	result	VERB
eurjchem-169	21	45	in	in	ADP
eurjchem-169	21	46	foreign	foreign	ADJ
eurjchem-169	21	47	cell	cell	NOUN
eurjchem-169	21	48	destruction	destruction	NOUN
eurjchem-169	21	49	producing	produce	VERB
eurjchem-169	21	50	selective	selective	ADJ
eurjchem-169	21	51	toxicity	toxicity	NOUN
eurjchem-169	21	52	for	for	ADP
eurjchem-169	21	53	anaerobic	anaerobic	NOUN
eurjchem-169	21	54	or	or	CCONJ
eurjchem-169	21	55	microaerofilic	microaerofilic	ADJ
eurjchem-169	21	56	microorganism	microorganism	NOUN
eurjchem-169	21	57	and	and	CCONJ
eurjchem-169	21	58	hypoix	hypoix	NOUN
eurjchem-169	21	59	cells	cell	NOUN
eurjchem-169	22	1	[	[	X
eurjchem-169	22	2	2	2	NUM
eurjchem-169	22	3	]	]	PUNCT
eurjchem-169	22	4	.	.	PUNCT
eurjchem-169	23	1	it	it	PRON
eurjchem-169	23	2	is	be	AUX
eurjchem-169	23	3	known	know	VERB
eurjchem-169	23	4	that	that	SCONJ
eurjchem-169	23	5	the	the	DET
eurjchem-169	23	6	oral	oral	ADJ
eurjchem-169	23	7	treatment	treatment	NOUN
eurjchem-169	23	8	with	with	ADP
eurjchem-169	23	9	metronidazole	metronidazole	NOUN
eurjchem-169	23	10	may	may	AUX
eurjchem-169	23	11	cause	cause	VERB
eurjchem-169	23	12	a	a	DET
eurjchem-169	23	13	group	group	NOUN
eurjchem-169	23	14	of	of	ADP
eurjchem-169	23	15	side‐effects	side‐effect	NOUN
eurjchem-169	23	16	associated	associate	VERB
eurjchem-169	23	17	with	with	ADP
eurjchem-169	23	18	strong	strong	ADJ
eurjchem-169	23	19	gastrointestinal	gastrointestinal	ADJ
eurjchem-169	23	20	disturbances	disturbance	NOUN
eurjchem-169	23	21	(	(	PUNCT
eurjchem-169	23	22	i.e.	i.e.	X
eurjchem-169	23	23	gastritis	gastritis	NOUN
eurjchem-169	23	24	,	,	PUNCT
eurjchem-169	23	25	nausea	nausea	NOUN
eurjchem-169	23	26	and	and	CCONJ
eurjchem-169	23	27	vomiting	vomiting	NOUN
eurjchem-169	23	28	)	)	PUNCT
eurjchem-169	23	29	.	.	PUNCT
eurjchem-169	24	1	these	these	DET
eurjchem-169	24	2	side	side	NOUN
eurjchem-169	24	3	effects	effect	NOUN
eurjchem-169	24	4	can	can	AUX
eurjchem-169	24	5	eventually	eventually	ADV
eurjchem-169	24	6	be	be	AUX
eurjchem-169	24	7	strong	strong	ADJ
eurjchem-169	24	8	enough	enough	ADV
eurjchem-169	24	9	to	to	PART
eurjchem-169	24	10	have	have	VERB
eurjchem-169	24	11	the	the	DET
eurjchem-169	24	12	treatment	treatment	NOUN
eurjchem-169	24	13	cancelled	cancel	VERB
eurjchem-169	24	14	.	.	PUNCT
eurjchem-169	25	1	due	due	ADP
eurjchem-169	25	2	to	to	ADP
eurjchem-169	25	3	its	its	PRON
eurjchem-169	25	4	effectiveness	effectiveness	NOUN
eurjchem-169	25	5	metronidazole	metronidazole	NOUN
eurjchem-169	25	6	is	be	AUX
eurjchem-169	25	7	considered	consider	VERB
eurjchem-169	25	8	as	as	ADP
eurjchem-169	25	9	an	an	DET
eurjchem-169	25	10	election	election	NOUN
eurjchem-169	25	11	drug	drug	NOUN
eurjchem-169	25	12	for	for	ADP
eurjchem-169	25	13	several	several	ADJ
eurjchem-169	25	14	pathologies	pathology	NOUN
eurjchem-169	25	15	[	[	X
eurjchem-169	25	16	2	2	NUM
eurjchem-169	25	17	]	]	PUNCT
eurjchem-169	25	18	.	.	PUNCT
eurjchem-169	26	1	to	to	ADP
eurjchem-169	26	2	the	the	DET
eurjchem-169	26	3	best	good	ADJ
eurjchem-169	26	4	of	of	ADP
eurjchem-169	26	5	our	our	PRON
eurjchem-169	26	6	knowledge	knowledge	NOUN
eurjchem-169	26	7	neither	neither	CCONJ
eurjchem-169	26	8	ir	ir	PROPN
eurjchem-169	26	9	and	and	CCONJ
eurjchem-169	26	10	raman	raman	ADJ
eurjchem-169	26	11	spectra	spectra	NOUN
eurjchem-169	26	12	nor	nor	CCONJ
eurjchem-169	26	13	the	the	DET
eurjchem-169	26	14	quantum	quantum	ADJ
eurjchem-169	26	15	mechanical	mechanical	ADJ
eurjchem-169	26	16	calculations	calculation	NOUN
eurjchem-169	26	17	for	for	ADP
eurjchem-169	26	18	mtd	mtd	PROPN
eurjchem-169	26	19	molecule	molecule	NOUN
eurjchem-169	26	20	have	have	AUX
eurjchem-169	26	21	been	be	AUX
eurjchem-169	26	22	reported	report	VERB
eurjchem-169	26	23	so	so	ADV
eurjchem-169	26	24	far	far	ADV
eurjchem-169	26	25	,	,	PUNCT
eurjchem-169	26	26	and	and	CCONJ
eurjchem-169	26	27	only	only	ADV
eurjchem-169	26	28	xrd	xrd	NOUN
eurjchem-169	26	29	analysis	analysis	NOUN
eurjchem-169	26	30	has	have	AUX
eurjchem-169	26	31	been	be	AUX
eurjchem-169	26	32	done	do	VERB
eurjchem-169	26	33	by	by	ADP
eurjchem-169	26	34	blaton	blaton	NOUN
eurjchem-169	26	35	et	et	PROPN
eurjchem-169	26	36	al	al	PROPN
eurjchem-169	26	37	.	.	PUNCT
eurjchem-169	27	1	[	[	X
eurjchem-169	27	2	3	3	NUM
eurjchem-169	27	3	]	]	PUNCT
eurjchem-169	27	4	.	.	PUNCT
eurjchem-169	28	1	nir‐ft‐raman	nir‐ft‐raman	ADJ
eurjchem-169	28	2	spectroscopy	spectroscopy	VERB
eurjchem-169	28	3	combined	combine	VERB
eurjchem-169	28	4	with	with	ADP
eurjchem-169	28	5	quantum	quantum	ADJ
eurjchem-169	28	6	chemical	chemical	NOUN
eurjchem-169	28	7	computations	computation	NOUN
eurjchem-169	28	8	has	have	AUX
eurjchem-169	28	9	been	be	AUX
eurjchem-169	28	10	recently	recently	ADV
eurjchem-169	28	11	used	use	VERB
eurjchem-169	28	12	as	as	ADP
eurjchem-169	28	13	an	an	DET
eurjchem-169	28	14	effective	effective	ADJ
eurjchem-169	28	15	tool	tool	NOUN
eurjchem-169	28	16	in	in	ADP
eurjchem-169	28	17	the	the	DET
eurjchem-169	28	18	vibrational	vibrational	ADJ
eurjchem-169	28	19	analysis	analysis	NOUN
eurjchem-169	28	20	of	of	ADP
eurjchem-169	28	21	drug	drug	NOUN
eurjchem-169	28	22	molecules	molecule	NOUN
eurjchem-169	28	23	[	[	X
eurjchem-169	28	24	4	4	NUM
eurjchem-169	28	25	]	]	PUNCT
eurjchem-169	28	26	,	,	PUNCT
eurjchem-169	28	27	biological	biological	ADJ
eurjchem-169	28	28	compounds	compound	NOUN
eurjchem-169	28	29	[	[	X
eurjchem-169	28	30	5	5	NUM
eurjchem-169	28	31	]	]	PUNCT
eurjchem-169	28	32	and	and	CCONJ
eurjchem-169	28	33	natural	natural	ADJ
eurjchem-169	28	34	products	product	NOUN
eurjchem-169	28	35	[	[	X
eurjchem-169	28	36	6	6	NUM
eurjchem-169	28	37	]	]	PUNCT
eurjchem-169	28	38	,	,	PUNCT
eurjchem-169	28	39	since	since	SCONJ
eurjchem-169	28	40	fluorescence‐free	fluorescence‐free	NOUN
eurjchem-169	28	41	raman	raman	NOUN
eurjchem-169	28	42	spectra	spectra	NOUN
eurjchem-169	28	43	and	and	CCONJ
eurjchem-169	28	44	the	the	DET
eurjchem-169	28	45	computed	compute	VERB
eurjchem-169	28	46	results	result	NOUN
eurjchem-169	28	47	can	can	AUX
eurjchem-169	28	48	help	help	VERB
eurjchem-169	28	49	unambiguous	unambiguous	ADJ
eurjchem-169	28	50	identification	identification	NOUN
eurjchem-169	28	51	of	of	ADP
eurjchem-169	28	52	vibrational	vibrational	ADJ
eurjchem-169	28	53	modes	mode	NOUN
eurjchem-169	28	54	as	as	ADV
eurjchem-169	28	55	well	well	ADV
eurjchem-169	28	56	as	as	ADP
eurjchem-169	28	57	the	the	DET
eurjchem-169	28	58	bonding	bonding	NOUN
eurjchem-169	28	59	and	and	CCONJ
eurjchem-169	28	60	structural	structural	ADJ
eurjchem-169	28	61	features	feature	NOUN
eurjchem-169	28	62	of	of	ADP
eurjchem-169	28	63	complex	complex	ADJ
eurjchem-169	28	64	organic	organic	ADJ
eurjchem-169	28	65	molecular	molecular	ADJ
eurjchem-169	28	66	systems	system	NOUN
eurjchem-169	28	67	.	.	PUNCT
eurjchem-169	29	1	in	in	ADP
eurjchem-169	29	2	the	the	DET
eurjchem-169	29	3	present	present	ADJ
eurjchem-169	29	4	study	study	NOUN
eurjchem-169	29	5	,	,	PUNCT
eurjchem-169	29	6	ft‐ir	ft‐ir	NOUN
eurjchem-169	29	7	,	,	PUNCT
eurjchem-169	29	8	ft‐raman	ft‐raman	NOUN
eurjchem-169	29	9	and	and	CCONJ
eurjchem-169	29	10	uv	uv	PROPN
eurjchem-169	29	11	spectral	spectral	ADJ
eurjchem-169	29	12	investigation	investigation	NOUN
eurjchem-169	29	13	of	of	ADP
eurjchem-169	29	14	mtd	mtd	PROPN
eurjchem-169	29	15	,	,	PUNCT
eurjchem-169	29	16	have	have	AUX
eurjchem-169	29	17	been	be	AUX
eurjchem-169	29	18	performed	perform	VERB
eurjchem-169	29	19	using	use	VERB
eurjchem-169	29	20	density	density	NOUN
eurjchem-169	29	21	functional	functional	ADJ
eurjchem-169	29	22	theory	theory	NOUN
eurjchem-169	29	23	(	(	PUNCT
eurjchem-169	29	24	dft	dft	PROPN
eurjchem-169	29	25	)	)	PUNCT
eurjchem-169	29	26	for	for	ADP
eurjchem-169	29	27	the	the	DET
eurjchem-169	29	28	first	first	ADJ
eurjchem-169	29	29	time	time	NOUN
eurjchem-169	29	30	.	.	PUNCT
eurjchem-169	30	1	the	the	DET
eurjchem-169	30	2	redistribution	redistribution	NOUN
eurjchem-169	30	3	of	of	ADP
eurjchem-169	30	4	electron	electron	NOUN
eurjchem-169	30	5	density	density	NOUN
eurjchem-169	30	6	(	(	PUNCT
eurjchem-169	30	7	ed	ed	NOUN
eurjchem-169	30	8	)	)	PUNCT
eurjchem-169	30	9	in	in	ADP
eurjchem-169	30	10	various	various	ADJ
eurjchem-169	30	11	bonding	bonding	NOUN
eurjchem-169	30	12	and	and	CCONJ
eurjchem-169	30	13	antibonding	antibonde	VERB
eurjchem-169	30	14	orbitals	orbital	NOUN
eurjchem-169	30	15	and	and	CCONJ
eurjchem-169	30	16	e2	e2	PROPN
eurjchem-169	30	17	energies	energy	NOUN
eurjchem-169	30	18	have	have	AUX
eurjchem-169	30	19	been	be	AUX
eurjchem-169	30	20	calculated	calculate	VERB
eurjchem-169	30	21	by	by	ADP
eurjchem-169	30	22	natural	natural	ADJ
eurjchem-169	30	23	bond	bond	NOUN
eurjchem-169	30	24	orbital	orbital	NOUN
eurjchem-169	30	25	(	(	PUNCT
eurjchem-169	30	26	nbo	nbo	NOUN
eurjchem-169	30	27	)	)	PUNCT
eurjchem-169	30	28	analysis	analysis	NOUN
eurjchem-169	30	29	using	use	VERB
eurjchem-169	30	30	dft	dft	PROPN
eurjchem-169	30	31	method	method	NOUN
eurjchem-169	30	32	to	to	PART
eurjchem-169	30	33	give	give	VERB
eurjchem-169	30	34	clear	clear	ADJ
eurjchem-169	30	35	evidence	evidence	NOUN
eurjchem-169	30	36	of	of	ADP
eurjchem-169	30	37	stabilization	stabilization	NOUN
eurjchem-169	30	38	originating	originate	VERB
eurjchem-169	30	39	from	from	ADP
eurjchem-169	30	40	the	the	DET
eurjchem-169	30	41	hyperconjugation	hyperconjugation	NOUN
eurjchem-169	30	42	of	of	ADP
eurjchem-169	30	43	various	various	ADJ
eurjchem-169	30	44	intramolecular	intramolecular	ADJ
eurjchem-169	30	45	interactions	interaction	NOUN
eurjchem-169	30	46	.	.	PUNCT
eurjchem-169	31	1	the	the	DET
eurjchem-169	31	2	uv	uv	PROPN
eurjchem-169	31	3	spectroscopic	spectroscopic	NOUN
eurjchem-169	31	4	studies	study	NOUN
eurjchem-169	31	5	along	along	ADP
eurjchem-169	31	6	with	with	ADP
eurjchem-169	31	7	homo	homo	NOUN
eurjchem-169	31	8	,	,	PUNCT
eurjchem-169	31	9	lumo	lumo	ADJ
eurjchem-169	31	10	analysis	analysis	NOUN
eurjchem-169	31	11	have	have	AUX
eurjchem-169	31	12	been	be	AUX
eurjchem-169	31	13	used	use	VERB
eurjchem-169	31	14	to	to	PART
eurjchem-169	31	15	explain	explain	VERB
eurjchem-169	31	16	information	information	NOUN
eurjchem-169	31	17	regarding	regard	VERB
eurjchem-169	31	18	charge	charge	NOUN
eurjchem-169	31	19	transfer	transfer	NOUN
eurjchem-169	31	20	within	within	ADP
eurjchem-169	31	21	the	the	DET
eurjchem-169	31	22	molecule	molecule	NOUN
eurjchem-169	31	23	.	.	PUNCT
eurjchem-169	32	1	2	2	X
eurjchem-169	32	2	.	.	X
eurjchem-169	32	3	experimental	experimental	ADJ
eurjchem-169	32	4	the	the	DET
eurjchem-169	32	5	compound	compound	NOUN
eurjchem-169	32	6	metronidazole	metronidazole	NOUN
eurjchem-169	32	7	was	be	AUX
eurjchem-169	32	8	purchased	purchase	VERB
eurjchem-169	32	9	from	from	ADP
eurjchem-169	32	10	sigma‐	sigma‐	PROPN
eurjchem-169	32	11	aldrich	aldrich	PROPN
eurjchem-169	32	12	chemical	chemical	PROPN
eurjchem-169	32	13	company	company	PROPN
eurjchem-169	32	14	(	(	PUNCT
eurjchem-169	32	15	usa	usa	PROPN
eurjchem-169	32	16	)	)	PUNCT
eurjchem-169	32	17	with	with	ADP
eurjchem-169	32	18	a	a	DET
eurjchem-169	32	19	stated	state	VERB
eurjchem-169	32	20	purity	purity	NOUN
eurjchem-169	32	21	of	of	ADP
eurjchem-169	32	22	greater	great	ADJ
eurjchem-169	32	23	than	than	ADP
eurjchem-169	32	24	97	97	NUM
eurjchem-169	32	25	%	%	NOUN
eurjchem-169	32	26	and	and	CCONJ
eurjchem-169	32	27	it	it	PRON
eurjchem-169	32	28	was	be	AUX
eurjchem-169	32	29	used	use	VERB
eurjchem-169	32	30	as	as	ADP
eurjchem-169	32	31	such	such	ADJ
eurjchem-169	32	32	without	without	ADP
eurjchem-169	32	33	further	further	ADJ
eurjchem-169	32	34	purification	purification	NOUN
eurjchem-169	32	35	.	.	PUNCT
eurjchem-169	33	1	the	the	DET
eurjchem-169	33	2	ft‐ir	ft‐ir	NOUN
eurjchem-169	33	3	spectrum	spectrum	NOUN
eurjchem-169	33	4	of	of	ADP
eurjchem-169	33	5	this	this	DET
eurjchem-169	33	6	solid	solid	ADJ
eurjchem-169	33	7	sample	sample	NOUN
eurjchem-169	33	8	was	be	AUX
eurjchem-169	33	9	recorded	record	VERB
eurjchem-169	33	10	in	in	ADP
eurjchem-169	33	11	the	the	DET
eurjchem-169	33	12	region	region	NOUN
eurjchem-169	33	13	400–4000	400–4000	NUM
eurjchem-169	33	14	cm−1	cm−1	NOUN
eurjchem-169	33	15	on	on	ADP
eurjchem-169	33	16	ifs	ifs	PROPN
eurjchem-169	33	17	66v	66v	PROPN
eurjchem-169	33	18	chamundeeswari	chamundeeswari	X
eurjchem-169	33	19	et	et	PROPN
eurjchem-169	33	20	al	al	PROPN
eurjchem-169	33	21	.	.	PUNCT
eurjchem-169	33	22	/	/	SYM
eurjchem-169	33	23	european	european	PROPN
eurjchem-169	33	24	journal	journal	PROPN
eurjchem-169	33	25	of	of	ADP
eurjchem-169	33	26	chemistry	chemistry	NOUN
eurjchem-169	33	27	2	2	NUM
eurjchem-169	33	28	(	(	PUNCT
eurjchem-169	33	29	2	2	NUM
eurjchem-169	33	30	)	)	PUNCT
eurjchem-169	33	31	(	(	PUNCT
eurjchem-169	33	32	2011	2011	NUM
eurjchem-169	33	33	)	)	PUNCT
eurjchem-169	33	34	136‐145	136‐145	PROPN
eurjchem-169	33	35	137	137	NUM
eurjchem-169	33	36	spectrophotometer	spectrophotometer	NOUN
eurjchem-169	33	37	using	use	VERB
eurjchem-169	33	38	kbr	kbr	PROPN
eurjchem-169	33	39	pellet	pellet	NOUN
eurjchem-169	33	40	technique	technique	NOUN
eurjchem-169	33	41	in	in	ADP
eurjchem-169	33	42	room	room	NOUN
eurjchem-169	33	43	temperature	temperature	NOUN
eurjchem-169	33	44	.	.	PUNCT
eurjchem-169	34	1	the	the	DET
eurjchem-169	34	2	ft‐ir	ft‐ir	ADJ
eurjchem-169	34	3	spectra	spectra	NOUN
eurjchem-169	34	4	of	of	ADP
eurjchem-169	34	5	solution	solution	NOUN
eurjchem-169	34	6	was	be	AUX
eurjchem-169	34	7	also	also	ADV
eurjchem-169	34	8	recorded	record	VERB
eurjchem-169	34	9	in	in	ADP
eurjchem-169	34	10	the	the	DET
eurjchem-169	34	11	range	range	NOUN
eurjchem-169	34	12	400‐4000	400‐4000	NUM
eurjchem-169	34	13	cm−1	cm−1	NOUN
eurjchem-169	34	14	in	in	ADP
eurjchem-169	34	15	the	the	DET
eurjchem-169	34	16	same	same	ADJ
eurjchem-169	34	17	instrument	instrument	NOUN
eurjchem-169	34	18	.	.	PUNCT
eurjchem-169	35	1	chloroform	chloroform	NOUN
eurjchem-169	35	2	was	be	AUX
eurjchem-169	35	3	used	use	VERB
eurjchem-169	35	4	as	as	ADP
eurjchem-169	35	5	solvent	solvent	NOUN
eurjchem-169	35	6	to	to	PART
eurjchem-169	35	7	get	get	VERB
eurjchem-169	35	8	the	the	DET
eurjchem-169	35	9	solution	solution	NOUN
eurjchem-169	35	10	spectra	spectra	NOUN
eurjchem-169	35	11	.	.	PUNCT
eurjchem-169	36	1	the	the	DET
eurjchem-169	36	2	ft‐raman	ft‐raman	PROPN
eurjchem-169	36	3	spectrum	spectrum	PROPN
eurjchem-169	36	4	of	of	ADP
eurjchem-169	36	5	solid	solid	ADJ
eurjchem-169	36	6	mtd	mtd	PROPN
eurjchem-169	36	7	has	have	AUX
eurjchem-169	36	8	been	be	AUX
eurjchem-169	36	9	recorded	record	VERB
eurjchem-169	36	10	using	use	VERB
eurjchem-169	36	11	1064	1064	NUM
eurjchem-169	36	12	nm	nm	PRON
eurjchem-169	36	13	line	line	NOUN
eurjchem-169	36	14	of	of	ADP
eurjchem-169	36	15	nd	nd	ADP
eurjchem-169	36	16	:	:	PUNCT
eurjchem-169	36	17	yag	yag	NOUN
eurjchem-169	36	18	laser	laser	NOUN
eurjchem-169	36	19	as	as	ADP
eurjchem-169	36	20	excitation	excitation	NOUN
eurjchem-169	36	21	wavelength	wavelength	NOUN
eurjchem-169	36	22	in	in	ADP
eurjchem-169	36	23	the	the	DET
eurjchem-169	36	24	region	region	NOUN
eurjchem-169	36	25	50‐3500	50‐3500	PROPN
eurjchem-169	36	26	cm‐1	cm‐1	NOUN
eurjchem-169	36	27	on	on	ADP
eurjchem-169	36	28	a	a	DET
eurjchem-169	36	29	thermo	thermo	NOUN
eurjchem-169	36	30	electron	electron	NOUN
eurjchem-169	36	31	corporation	corporation	PROPN
eurjchem-169	36	32	model	model	PROPN
eurjchem-169	36	33	nexus	nexus	PROPN
eurjchem-169	36	34	670	670	NUM
eurjchem-169	36	35	spectrophotometer	spectrophotometer	NOUN
eurjchem-169	36	36	equipped	equip	VERB
eurjchem-169	36	37	with	with	ADP
eurjchem-169	36	38	ft‐raman	ft‐raman	ADJ
eurjchem-169	36	39	module	module	NOUN
eurjchem-169	36	40	accessory	accessory	NOUN
eurjchem-169	36	41	.	.	PUNCT
eurjchem-169	37	1	the	the	DET
eurjchem-169	37	2	measured	measure	VERB
eurjchem-169	37	3	ft‐ir	ft‐ir	NOUN
eurjchem-169	37	4	and	and	CCONJ
eurjchem-169	37	5	ft‐raman	ft‐raman	PROPN
eurjchem-169	37	6	spectra	spectra	PROPN
eurjchem-169	37	7	along	along	ADP
eurjchem-169	37	8	with	with	ADP
eurjchem-169	37	9	theoretically	theoretically	ADV
eurjchem-169	37	10	constructed	construct	VERB
eurjchem-169	37	11	spectra	spectra	NOUN
eurjchem-169	37	12	are	be	AUX
eurjchem-169	37	13	shown	show	VERB
eurjchem-169	37	14	in	in	ADP
eurjchem-169	37	15	figure	figure	NOUN
eurjchem-169	37	16	1	1	NUM
eurjchem-169	37	17	and	and	CCONJ
eurjchem-169	37	18	2	2	NUM
eurjchem-169	37	19	.	.	X
eurjchem-169	38	1	the	the	DET
eurjchem-169	38	2	13c	13c	NOUN
eurjchem-169	38	3	nmr	nmr	NOUN
eurjchem-169	38	4	and	and	CCONJ
eurjchem-169	38	5	1h	1h	NUM
eurjchem-169	38	6	nmr	nmr	NOUN
eurjchem-169	38	7	spectra	spectra	NOUN
eurjchem-169	38	8	were	be	AUX
eurjchem-169	38	9	recorded	record	VERB
eurjchem-169	38	10	on	on	ADP
eurjchem-169	38	11	bruker	bruker	PROPN
eurjchem-169	38	12	avance	avance	PROPN
eurjchem-169	38	13	300	300	NUM
eurjchem-169	38	14	mhz	mhz	ADJ
eurjchem-169	38	15	ft‐nmr	ft‐nmr	ADJ
eurjchem-169	38	16	spectrometer	spectrometer	NOUN
eurjchem-169	38	17	,	,	PUNCT
eurjchem-169	38	18	cdcl3	cdcl3	NOUN
eurjchem-169	38	19	was	be	AUX
eurjchem-169	38	20	used	use	VERB
eurjchem-169	38	21	as	as	ADP
eurjchem-169	38	22	a	a	DET
eurjchem-169	38	23	solvent	solvent	NOUN
eurjchem-169	38	24	and	and	CCONJ
eurjchem-169	38	25	tms	tms	PROPN
eurjchem-169	38	26	as	as	ADP
eurjchem-169	38	27	an	an	DET
eurjchem-169	38	28	internal	internal	ADJ
eurjchem-169	38	29	standard	standard	NOUN
eurjchem-169	38	30	.	.	PUNCT
eurjchem-169	39	1	the	the	DET
eurjchem-169	39	2	measured	measured	ADJ
eurjchem-169	39	3	1h	1h	NOUN
eurjchem-169	39	4	and	and	CCONJ
eurjchem-169	39	5	13c	13c	NOUN
eurjchem-169	39	6	nmr	nmr	NOUN
eurjchem-169	39	7	spectra	spectra	NOUN
eurjchem-169	39	8	are	be	AUX
eurjchem-169	39	9	shown	show	VERB
eurjchem-169	39	10	in	in	ADP
eurjchem-169	39	11	figure	figure	NOUN
eurjchem-169	39	12	3	3	NUM
eurjchem-169	39	13	and	and	CCONJ
eurjchem-169	39	14	4	4	NUM
eurjchem-169	39	15	.	.	PUNCT
eurjchem-169	40	1	the	the	DET
eurjchem-169	40	2	ultraviolet	ultraviolet	ADJ
eurjchem-169	40	3	absorption	absorption	NOUN
eurjchem-169	40	4	spectra	spectra	NOUN
eurjchem-169	40	5	of	of	ADP
eurjchem-169	40	6	mtd	mtd	PROPN
eurjchem-169	40	7	is	be	AUX
eurjchem-169	40	8	examined	examine	VERB
eurjchem-169	40	9	in	in	ADP
eurjchem-169	40	10	the	the	DET
eurjchem-169	40	11	range	range	NOUN
eurjchem-169	40	12	200‐500	200‐500	NUM
eurjchem-169	40	13	nm	nm	NOUN
eurjchem-169	40	14	using	use	VERB
eurjchem-169	40	15	the	the	DET
eurjchem-169	40	16	shimadzu	shimadzu	PROPN
eurjchem-169	40	17	uv‐2401pc	uv‐2401pc	NOUN
eurjchem-169	40	18	,	,	PUNCT
eurjchem-169	40	19	uv‐vis	uv‐vis	PROPN
eurjchem-169	40	20	recording	recording	NOUN
eurjchem-169	40	21	spectrometer	spectrometer	NOUN
eurjchem-169	40	22	.	.	PUNCT
eurjchem-169	41	1	the	the	DET
eurjchem-169	41	2	uv	uv	NOUN
eurjchem-169	41	3	pattern	pattern	NOUN
eurjchem-169	41	4	is	be	AUX
eurjchem-169	41	5	taken	take	VERB
eurjchem-169	41	6	from	from	ADP
eurjchem-169	41	7	a	a	DET
eurjchem-169	41	8	10‐5	10‐5	NUM
eurjchem-169	41	9	molar	molar	ADJ
eurjchem-169	41	10	solution	solution	NOUN
eurjchem-169	41	11	of	of	ADP
eurjchem-169	41	12	mtd	mtd	PROPN
eurjchem-169	41	13	,	,	PUNCT
eurjchem-169	41	14	dissolved	dissolve	VERB
eurjchem-169	41	15	in	in	ADP
eurjchem-169	41	16	ethanol	ethanol	NOUN
eurjchem-169	41	17	as	as	SCONJ
eurjchem-169	41	18	shown	show	VERB
eurjchem-169	41	19	in	in	ADP
eurjchem-169	41	20	figure	figure	NOUN
eurjchem-169	41	21	5	5	NUM
eurjchem-169	41	22	.	.	PUNCT
eurjchem-169	41	23	figure	figure	NOUN
eurjchem-169	41	24	1	1	NUM
eurjchem-169	41	25	.	.	PUNCT
eurjchem-169	41	26	comparison	comparison	NOUN
eurjchem-169	41	27	of	of	ADP
eurjchem-169	41	28	ft‐ir	ft‐ir	NOUN
eurjchem-169	41	29	spectrum	spectrum	NOUN
eurjchem-169	41	30	(	(	PUNCT
eurjchem-169	41	31	a	a	PRON
eurjchem-169	41	32	)	)	PUNCT
eurjchem-169	41	33	solid	solid	ADJ
eurjchem-169	41	34	(	(	PUNCT
eurjchem-169	41	35	b	b	NOUN
eurjchem-169	41	36	)	)	PUNCT
eurjchem-169	41	37	metronidazole	metronidazole	NOUN
eurjchem-169	41	38	+	+	CCONJ
eurjchem-169	41	39	(	(	PUNCT
eurjchem-169	41	40	ethanol	ethanol	NOUN
eurjchem-169	41	41	)	)	PUNCT
eurjchem-169	41	42	(	(	PUNCT
eurjchem-169	41	43	c	c	X
eurjchem-169	41	44	)	)	PUNCT
eurjchem-169	41	45	theoretical	theoretical	ADJ
eurjchem-169	41	46	ft‐ir	ft‐ir	NOUN
eurjchem-169	41	47	spectrum	spectrum	NOUN
eurjchem-169	41	48	.	.	PUNCT
eurjchem-169	42	1	2.1	2.1	NUM
eurjchem-169	42	2	.	.	PUNCT
eurjchem-169	43	1	computational	computational	ADJ
eurjchem-169	43	2	details	detail	NOUN
eurjchem-169	43	3	to	to	PART
eurjchem-169	43	4	meet	meet	VERB
eurjchem-169	43	5	the	the	DET
eurjchem-169	43	6	requirements	requirement	NOUN
eurjchem-169	43	7	of	of	ADP
eurjchem-169	43	8	both	both	DET
eurjchem-169	43	9	accuracy	accuracy	NOUN
eurjchem-169	43	10	and	and	CCONJ
eurjchem-169	43	11	computing	compute	VERB
eurjchem-169	43	12	economy	economy	NOUN
eurjchem-169	43	13	,	,	PUNCT
eurjchem-169	43	14	theoretical	theoretical	ADJ
eurjchem-169	43	15	methods	method	NOUN
eurjchem-169	43	16	and	and	CCONJ
eurjchem-169	43	17	basis	basis	NOUN
eurjchem-169	43	18	sets	set	NOUN
eurjchem-169	43	19	should	should	AUX
eurjchem-169	43	20	be	be	AUX
eurjchem-169	43	21	considered	consider	VERB
eurjchem-169	43	22	.	.	PUNCT
eurjchem-169	44	1	density	density	NOUN
eurjchem-169	44	2	functional	functional	ADJ
eurjchem-169	44	3	theory	theory	NOUN
eurjchem-169	44	4	(	(	PUNCT
eurjchem-169	44	5	dft	dft	NOUN
eurjchem-169	44	6	)	)	PUNCT
eurjchem-169	44	7	has	have	AUX
eurjchem-169	44	8	been	be	AUX
eurjchem-169	44	9	proved	prove	VERB
eurjchem-169	44	10	to	to	PART
eurjchem-169	44	11	be	be	AUX
eurjchem-169	44	12	extremely	extremely	ADV
eurjchem-169	44	13	useful	useful	ADJ
eurjchem-169	44	14	in	in	ADP
eurjchem-169	44	15	treating	treat	VERB
eurjchem-169	44	16	electronic	electronic	ADJ
eurjchem-169	44	17	structure	structure	NOUN
eurjchem-169	44	18	of	of	ADP
eurjchem-169	44	19	molecules	molecule	NOUN
eurjchem-169	44	20	.	.	PUNCT
eurjchem-169	45	1	the	the	DET
eurjchem-169	45	2	basis	basis	NOUN
eurjchem-169	45	3	set	set	NOUN
eurjchem-169	45	4	6‐311g(d	6‐311g(d	PRON
eurjchem-169	45	5	,	,	PUNCT
eurjchem-169	45	6	p	p	NOUN
eurjchem-169	45	7	)	)	PUNCT
eurjchem-169	45	8	was	be	AUX
eurjchem-169	45	9	used	use	VERB
eurjchem-169	45	10	as	as	ADP
eurjchem-169	45	11	an	an	DET
eurjchem-169	45	12	effective	effective	ADJ
eurjchem-169	45	13	and	and	CCONJ
eurjchem-169	45	14	economical	economical	ADJ
eurjchem-169	45	15	level	level	NOUN
eurjchem-169	45	16	to	to	PART
eurjchem-169	45	17	study	study	VERB
eurjchem-169	45	18	fairly	fairly	ADV
eurjchem-169	45	19	large	large	ADJ
eurjchem-169	45	20	organic	organic	ADJ
eurjchem-169	45	21	molecules	molecule	NOUN
eurjchem-169	45	22	.	.	PUNCT
eurjchem-169	46	1	based	base	VERB
eurjchem-169	46	2	on	on	ADP
eurjchem-169	46	3	the	the	DET
eurjchem-169	46	4	points	point	NOUN
eurjchem-169	46	5	,	,	PUNCT
eurjchem-169	46	6	the	the	DET
eurjchem-169	46	7	density	density	NOUN
eurjchem-169	46	8	functional	functional	ADJ
eurjchem-169	46	9	three‐parameter	three‐parameter	X
eurjchem-169	46	10	hybrid	hybrid	ADJ
eurjchem-169	46	11	model	model	NOUN
eurjchem-169	46	12	(	(	PUNCT
eurjchem-169	46	13	dft	dft	PROPN
eurjchem-169	46	14	/	/	SYM
eurjchem-169	46	15	b3lyp	b3lyp	NOUN
eurjchem-169	46	16	)	)	PUNCT
eurjchem-169	46	17	at	at	ADP
eurjchem-169	46	18	the	the	DET
eurjchem-169	46	19	6‐311g(d	6‐311g(d	PROPN
eurjchem-169	46	20	,	,	PUNCT
eurjchem-169	46	21	p	p	NOUN
eurjchem-169	46	22	)	)	PUNCT
eurjchem-169	46	23	basis	basis	NOUN
eurjchem-169	46	24	set	set	NOUN
eurjchem-169	46	25	level	level	NOUN
eurjchem-169	46	26	was	be	AUX
eurjchem-169	46	27	adopted	adopt	VERB
eurjchem-169	46	28	to	to	PART
eurjchem-169	46	29	calculate	calculate	VERB
eurjchem-169	46	30	the	the	DET
eurjchem-169	46	31	properties	property	NOUN
eurjchem-169	46	32	of	of	ADP
eurjchem-169	46	33	the	the	DET
eurjchem-169	46	34	studied	studied	ADJ
eurjchem-169	46	35	molecule	molecule	NOUN
eurjchem-169	46	36	in	in	ADP
eurjchem-169	46	37	the	the	DET
eurjchem-169	46	38	present	present	ADJ
eurjchem-169	46	39	work	work	NOUN
eurjchem-169	46	40	.	.	PUNCT
eurjchem-169	47	1	all	all	DET
eurjchem-169	47	2	the	the	DET
eurjchem-169	47	3	calculations	calculation	NOUN
eurjchem-169	47	4	were	be	AUX
eurjchem-169	47	5	performed	perform	VERB
eurjchem-169	47	6	using	use	VERB
eurjchem-169	47	7	the	the	DET
eurjchem-169	47	8	gaussian	gaussian	ADJ
eurjchem-169	47	9	03w	03w	NOUN
eurjchem-169	47	10	program	program	NOUN
eurjchem-169	47	11	package	package	NOUN
eurjchem-169	47	12	[	[	X
eurjchem-169	47	13	7	7	X
eurjchem-169	47	14	]	]	PUNCT
eurjchem-169	47	15	with	with	ADP
eurjchem-169	47	16	the	the	DET
eurjchem-169	47	17	default	default	NOUN
eurjchem-169	47	18	convergence	convergence	NOUN
eurjchem-169	47	19	criteria	criterion	NOUN
eurjchem-169	47	20	,	,	PUNCT
eurjchem-169	47	21	without	without	ADP
eurjchem-169	47	22	any	any	DET
eurjchem-169	47	23	constraint	constraint	NOUN
eurjchem-169	47	24	on	on	ADP
eurjchem-169	47	25	the	the	DET
eurjchem-169	47	26	geometry	geometry	NOUN
eurjchem-169	47	27	[	[	X
eurjchem-169	47	28	8	8	NUM
eurjchem-169	47	29	]	]	PUNCT
eurjchem-169	47	30	.	.	PUNCT
eurjchem-169	48	1	geometries	geometry	NOUN
eurjchem-169	48	2	of	of	ADP
eurjchem-169	48	3	the	the	DET
eurjchem-169	48	4	model	model	NOUN
eurjchem-169	48	5	mtd	mtd	PROPN
eurjchem-169	48	6	have	have	AUX
eurjchem-169	48	7	been	be	AUX
eurjchem-169	48	8	first	first	ADV
eurjchem-169	48	9	optimized	optimize	VERB
eurjchem-169	48	10	with	with	ADP
eurjchem-169	48	11	full	full	ADJ
eurjchem-169	48	12	relaxation	relaxation	NOUN
eurjchem-169	48	13	on	on	ADP
eurjchem-169	48	14	the	the	DET
eurjchem-169	48	15	potential	potential	ADJ
eurjchem-169	48	16	energy	energy	NOUN
eurjchem-169	48	17	surfaces	surface	NOUN
eurjchem-169	48	18	at	at	ADP
eurjchem-169	48	19	hf/6‐	hf/6‐	NOUN
eurjchem-169	48	20	311g(d	311g(d	NUM
eurjchem-169	48	21	,	,	PUNCT
eurjchem-169	48	22	p	p	NOUN
eurjchem-169	48	23	)	)	PUNCT
eurjchem-169	48	24	level	level	NOUN
eurjchem-169	48	25	and	and	CCONJ
eurjchem-169	48	26	the	the	DET
eurjchem-169	48	27	resultant	resultant	NOUN
eurjchem-169	48	28	geometries	geometry	NOUN
eurjchem-169	48	29	have	have	AUX
eurjchem-169	48	30	been	be	AUX
eurjchem-169	48	31	used	use	VERB
eurjchem-169	48	32	as	as	ADP
eurjchem-169	48	33	inputs	input	NOUN
eurjchem-169	48	34	for	for	ADP
eurjchem-169	48	35	further	further	ADJ
eurjchem-169	48	36	calculations	calculation	NOUN
eurjchem-169	48	37	at	at	ADP
eurjchem-169	48	38	dft(b3lyp	dft(b3lyp	NOUN
eurjchem-169	48	39	)	)	PUNCT
eurjchem-169	48	40	level	level	NOUN
eurjchem-169	48	41	.	.	PUNCT
eurjchem-169	49	1	the	the	DET
eurjchem-169	49	2	assignments	assignment	NOUN
eurjchem-169	49	3	of	of	ADP
eurjchem-169	49	4	the	the	DET
eurjchem-169	49	5	calculated	calculate	VERB
eurjchem-169	49	6	wavenumbers	wavenumber	NOUN
eurjchem-169	49	7	are	be	AUX
eurjchem-169	49	8	aided	aid	VERB
eurjchem-169	49	9	by	by	ADP
eurjchem-169	49	10	the	the	DET
eurjchem-169	49	11	animation	animation	NOUN
eurjchem-169	49	12	option	option	NOUN
eurjchem-169	49	13	of	of	ADP
eurjchem-169	49	14	gauss	gauss	ADJ
eurjchem-169	49	15	view	view	NOUN
eurjchem-169	49	16	3.0	3.0	NUM
eurjchem-169	49	17	graphical	graphical	ADJ
eurjchem-169	49	18	interface	interface	NOUN
eurjchem-169	49	19	from	from	ADP
eurjchem-169	49	20	the	the	DET
eurjchem-169	49	21	gaussian	gaussian	ADJ
eurjchem-169	49	22	program	program	NOUN
eurjchem-169	49	23	which	which	PRON
eurjchem-169	49	24	gives	give	VERB
eurjchem-169	49	25	a	a	DET
eurjchem-169	49	26	visual	visual	ADJ
eurjchem-169	49	27	presentation	presentation	NOUN
eurjchem-169	49	28	of	of	ADP
eurjchem-169	49	29	the	the	DET
eurjchem-169	49	30	shape	shape	NOUN
eurjchem-169	49	31	of	of	ADP
eurjchem-169	49	32	the	the	DET
eurjchem-169	49	33	vibrational	vibrational	ADJ
eurjchem-169	49	34	modes	mode	NOUN
eurjchem-169	49	35	[	[	X
eurjchem-169	49	36	9	9	NUM
eurjchem-169	49	37	]	]	PUNCT
eurjchem-169	49	38	.	.	PUNCT
eurjchem-169	50	1	figure	figure	NOUN
eurjchem-169	50	2	2	2	NUM
eurjchem-169	50	3	.	.	PUNCT
eurjchem-169	50	4	ft‐raman	ft‐raman	PROPN
eurjchem-169	50	5	spectrum	spectrum	PROPN
eurjchem-169	50	6	(	(	PUNCT
eurjchem-169	50	7	a	a	NOUN
eurjchem-169	50	8	)	)	PUNCT
eurjchem-169	50	9	experimental	experimental	ADJ
eurjchem-169	50	10	(	(	PUNCT
eurjchem-169	50	11	b	b	NOUN
eurjchem-169	50	12	)	)	PUNCT
eurjchem-169	50	13	theoretical	theoretical	ADJ
eurjchem-169	50	14	of	of	ADP
eurjchem-169	50	15	metronidazole	metronidazole	NOUN
eurjchem-169	50	16	.	.	PUNCT
eurjchem-169	51	1	figure	figure	VERB
eurjchem-169	51	2	3	3	NUM
eurjchem-169	51	3	.	.	PROPN
eurjchem-169	51	4	1h	1h	NUM
eurjchem-169	51	5	nmr	nmr	NOUN
eurjchem-169	51	6	spectrum	spectrum	NOUN
eurjchem-169	51	7	of	of	ADP
eurjchem-169	51	8	metronidazole	metronidazole	NOUN
eurjchem-169	51	9	.	.	PUNCT
eurjchem-169	52	1	the	the	DET
eurjchem-169	52	2	natural	natural	ADJ
eurjchem-169	52	3	bonding	bonding	NOUN
eurjchem-169	52	4	orbital	orbital	NOUN
eurjchem-169	52	5	(	(	PUNCT
eurjchem-169	52	6	nbo	nbo	NOUN
eurjchem-169	52	7	)	)	PUNCT
eurjchem-169	52	8	calculations	calculation	NOUN
eurjchem-169	52	9	[	[	X
eurjchem-169	52	10	10	10	NUM
eurjchem-169	52	11	]	]	PUNCT
eurjchem-169	52	12	were	be	AUX
eurjchem-169	52	13	performed	perform	VERB
eurjchem-169	52	14	using	use	VERB
eurjchem-169	52	15	nbo	nbo	PROPN
eurjchem-169	52	16	3.1	3.1	NUM
eurjchem-169	52	17	program	program	NOUN
eurjchem-169	52	18	as	as	SCONJ
eurjchem-169	52	19	implemented	implement	VERB
eurjchem-169	52	20	in	in	ADP
eurjchem-169	52	21	the	the	DET
eurjchem-169	52	22	gaussian	gaussian	NOUN
eurjchem-169	52	23	03w	03w	PUNCT
eurjchem-169	53	1	[	[	X
eurjchem-169	53	2	7	7	NUM
eurjchem-169	53	3	]	]	X
eurjchem-169	53	4	package	package	NOUN
eurjchem-169	53	5	at	at	ADP
eurjchem-169	53	6	the	the	DET
eurjchem-169	53	7	above	above	ADJ
eurjchem-169	53	8	said	say	VERB
eurjchem-169	53	9	level	level	NOUN
eurjchem-169	53	10	in	in	ADP
eurjchem-169	53	11	order	order	NOUN
eurjchem-169	53	12	to	to	PART
eurjchem-169	53	13	understand	understand	VERB
eurjchem-169	53	14	various	various	ADJ
eurjchem-169	53	15	second	second	ADJ
eurjchem-169	53	16	order	order	NOUN
eurjchem-169	53	17	interactions	interaction	NOUN
eurjchem-169	53	18	between	between	ADP
eurjchem-169	53	19	the	the	DET
eurjchem-169	53	20	filled	fill	VERB
eurjchem-169	53	21	orbitals	orbital	NOUN
eurjchem-169	53	22	of	of	ADP
eurjchem-169	53	23	one	one	NUM
eurjchem-169	53	24	subsystem	subsystem	NOUN
eurjchem-169	53	25	and	and	CCONJ
eurjchem-169	53	26	vacant	vacant	ADJ
eurjchem-169	53	27	orbitals	orbital	NOUN
eurjchem-169	53	28	of	of	ADP
eurjchem-169	53	29	another	another	DET
eurjchem-169	53	30	subsystem	subsystem	NOUN
eurjchem-169	53	31	,	,	PUNCT
eurjchem-169	53	32	which	which	PRON
eurjchem-169	53	33	is	be	AUX
eurjchem-169	53	34	a	a	DET
eurjchem-169	53	35	measure	measure	NOUN
eurjchem-169	53	36	of	of	ADP
eurjchem-169	53	37	the	the	DET
eurjchem-169	53	38	intermolecular	intermolecular	ADJ
eurjchem-169	53	39	delocalization	delocalization	NOUN
eurjchem-169	53	40	or	or	CCONJ
eurjchem-169	53	41	hyper	hyper	ADJ
eurjchem-169	53	42	conjugation	conjugation	NOUN
eurjchem-169	53	43	.	.	PUNCT
eurjchem-169	54	1	finally	finally	ADV
eurjchem-169	54	2	the	the	DET
eurjchem-169	54	3	geometry	geometry	NOUN
eurjchem-169	54	4	of	of	ADP
eurjchem-169	54	5	the	the	DET
eurjchem-169	54	6	title	title	NOUN
eurjchem-169	54	7	compound	compound	NOUN
eurjchem-169	54	8	,	,	PUNCT
eurjchem-169	54	9	together	together	ADV
eurjchem-169	54	10	with	with	ADP
eurjchem-169	54	11	that	that	PRON
eurjchem-169	54	12	of	of	ADP
eurjchem-169	54	13	dmso	dmso	NOUN
eurjchem-169	54	14	is	be	AUX
eurjchem-169	54	15	fully	fully	ADV
eurjchem-169	54	16	optimized	optimize	VERB
eurjchem-169	54	17	.	.	PUNCT
eurjchem-169	55	1	1h	1h	NUM
eurjchem-169	55	2	and	and	CCONJ
eurjchem-169	55	3	13c	13c	NOUN
eurjchem-169	55	4	nmr	nmr	NOUN
eurjchem-169	55	5	chemical	chemical	NOUN
eurjchem-169	55	6	shifts	shift	NOUN
eurjchem-169	55	7	are	be	AUX
eurjchem-169	55	8	calculated	calculate	VERB
eurjchem-169	55	9	with	with	ADP
eurjchem-169	55	10	giao	giao	NOUN
eurjchem-169	55	11	approach	approach	NOUN
eurjchem-169	55	12	[	[	X
eurjchem-169	55	13	11,12	11,12	NOUN
eurjchem-169	55	14	]	]	PUNCT
eurjchem-169	55	15	by	by	ADP
eurjchem-169	55	16	applying	apply	VERB
eurjchem-169	55	17	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-169	55	18	,	,	PUNCT
eurjchem-169	55	19	p	p	NOUN
eurjchem-169	55	20	)	)	PUNCT
eurjchem-169	55	21	method	method	NOUN
eurjchem-169	55	22	.	.	PUNCT
eurjchem-169	56	1	the	the	DET
eurjchem-169	56	2	theoretical	theoretical	ADJ
eurjchem-169	56	3	nmr	nmr	NOUN
eurjchem-169	56	4	1h	1h	NOUN
eurjchem-169	56	5	and	and	CCONJ
eurjchem-169	56	6	13c	13c	NOUN
eurjchem-169	56	7	138	138	NUM
eurjchem-169	56	8	chamundeeswari	chamundeeswari	X
eurjchem-169	56	9	et	et	PROPN
eurjchem-169	56	10	al	al	PROPN
eurjchem-169	56	11	.	.	PUNCT
eurjchem-169	56	12	/	/	SYM
eurjchem-169	56	13	european	european	PROPN
eurjchem-169	56	14	journal	journal	PROPN
eurjchem-169	56	15	of	of	ADP
eurjchem-169	56	16	chemistry	chemistry	NOUN
eurjchem-169	56	17	2	2	NUM
eurjchem-169	56	18	(	(	PUNCT
eurjchem-169	56	19	2	2	NUM
eurjchem-169	56	20	)	)	PUNCT
eurjchem-169	56	21	(	(	PUNCT
eurjchem-169	56	22	2011	2011	NUM
eurjchem-169	56	23	)	)	PUNCT
eurjchem-169	56	24	136‐145	136‐145	PROPN
eurjchem-169	56	25	chemical	chemical	NOUN
eurjchem-169	56	26	shift	shift	NOUN
eurjchem-169	56	27	values	value	NOUN
eurjchem-169	56	28	were	be	AUX
eurjchem-169	56	29	obtained	obtain	VERB
eurjchem-169	56	30	by	by	ADP
eurjchem-169	56	31	subtracting	subtract	VERB
eurjchem-169	56	32	the	the	DET
eurjchem-169	56	33	giao	giao	NOUN
eurjchem-169	56	34	calculation	calculation	NOUN
eurjchem-169	56	35	[	[	X
eurjchem-169	56	36	13,14	13,14	NUM
eurjchem-169	56	37	]	]	PUNCT
eurjchem-169	56	38	.	.	PUNCT
eurjchem-169	56	39	13c	13c	NOUN
eurjchem-169	56	40	and	and	CCONJ
eurjchem-169	56	41	1h	1h	NUM
eurjchem-169	56	42	isotropic	isotropic	ADJ
eurjchem-169	56	43	magnetic	magnetic	ADJ
eurjchem-169	56	44	shielding	shielding	NOUN
eurjchem-169	56	45	(	(	PUNCT
eurjchem-169	56	46	ims	im	NOUN
eurjchem-169	56	47	)	)	PUNCT
eurjchem-169	56	48	of	of	ADP
eurjchem-169	56	49	any	any	DET
eurjchem-169	56	50	x	x	SYM
eurjchem-169	56	51	atom	atom	NOUN
eurjchem-169	56	52	(	(	PUNCT
eurjchem-169	56	53	carbon	carbon	NOUN
eurjchem-169	56	54	or	or	CCONJ
eurjchem-169	56	55	hydrogen	hydrogen	NOUN
eurjchem-169	56	56	)	)	PUNCT
eurjchem-169	56	57	were	be	AUX
eurjchem-169	56	58	made	make	VERB
eurjchem-169	56	59	according	accord	VERB
eurjchem-169	56	60	to	to	ADP
eurjchem-169	56	61	the	the	DET
eurjchem-169	56	62	value	value	NOUN
eurjchem-169	56	63	tms	tms	PROPN
eurjchem-169	56	64	.	.	PUNCT
eurjchem-169	57	1	csx	csx	PROPN
eurjchem-169	57	2	=	=	SYM
eurjchem-169	57	3	ims	ims	PROPN
eurjchem-169	57	4	tms	tms	PROPN
eurjchem-169	57	5	‐	‐	NOUN
eurjchem-169	57	6	imsx	imsx	NOUN
eurjchem-169	57	7	.	.	PUNCT
eurjchem-169	58	1	figure	figure	VERB
eurjchem-169	58	2	4	4	NUM
eurjchem-169	58	3	.	.	NOUN
eurjchem-169	58	4	13	13	NUM
eurjchem-169	58	5	c	c	PROPN
eurjchem-169	58	6	nmr	nmr	NOUN
eurjchem-169	58	7	spectrum	spectrum	NOUN
eurjchem-169	58	8	of	of	ADP
eurjchem-169	58	9	metronidazole	metronidazole	NOUN
eurjchem-169	58	10	.	.	PUNCT
eurjchem-169	59	1	figure	figure	VERB
eurjchem-169	59	2	5	5	NUM
eurjchem-169	59	3	.	.	PUNCT
eurjchem-169	60	1	uv‐visible	uv‐visible	ADJ
eurjchem-169	60	2	spectrum	spectrum	NOUN
eurjchem-169	60	3	of	of	ADP
eurjchem-169	60	4	metronidazole	metronidazole	NOUN
eurjchem-169	60	5	.	.	PUNCT
eurjchem-169	61	1	2.2	2.2	NUM
eurjchem-169	61	2	.	.	PUNCT
eurjchem-169	61	3	prediction	prediction	NOUN
eurjchem-169	61	4	of	of	ADP
eurjchem-169	61	5	raman	raman	NOUN
eurjchem-169	61	6	intensities	intensity	NOUN
eurjchem-169	61	7	the	the	DET
eurjchem-169	61	8	raman	raman	NOUN
eurjchem-169	61	9	activities	activity	NOUN
eurjchem-169	61	10	(	(	PUNCT
eurjchem-169	61	11	si	si	X
eurjchem-169	61	12	)	)	PUNCT
eurjchem-169	61	13	calculated	calculate	VERB
eurjchem-169	61	14	with	with	ADP
eurjchem-169	61	15	the	the	DET
eurjchem-169	61	16	gaussian	gaussian	ADJ
eurjchem-169	61	17	03	03	NUM
eurjchem-169	61	18	program	program	NOUN
eurjchem-169	62	1	[	[	X
eurjchem-169	62	2	7	7	NUM
eurjchem-169	62	3	]	]	PUNCT
eurjchem-169	62	4	are	be	AUX
eurjchem-169	62	5	converted	convert	VERB
eurjchem-169	62	6	to	to	ADP
eurjchem-169	62	7	relative	relative	ADJ
eurjchem-169	62	8	raman	raman	NOUN
eurjchem-169	62	9	intensities	intensity	NOUN
eurjchem-169	62	10	(	(	PUNCT
eurjchem-169	62	11	ii	ii	NOUN
eurjchem-169	62	12	)	)	PUNCT
eurjchem-169	62	13	using	use	VERB
eurjchem-169	62	14	the	the	DET
eurjchem-169	62	15	following	follow	VERB
eurjchem-169	62	16	relationship	relationship	NOUN
eurjchem-169	62	17	derived	derive	VERB
eurjchem-169	62	18	from	from	ADP
eurjchem-169	62	19	the	the	DET
eurjchem-169	62	20	intensity	intensity	NOUN
eurjchem-169	62	21	theory	theory	NOUN
eurjchem-169	62	22	of	of	ADP
eurjchem-169	62	23	raman	raman	NOUN
eurjchem-169	62	24	scattering	scattering	NOUN
eurjchem-169	62	25	[	[	X
eurjchem-169	62	26	15,16	15,16	NUM
eurjchem-169	62	27	]	]	PUNCT
eurjchem-169	62	28	.	.	PUNCT
eurjchem-169	62	29	)	)	PUNCT
eurjchem-169	63	1	]	]	PUNCT
eurjchem-169	63	2	/exp(1	/exp(1	NOUN
eurjchem-169	63	3	[	[	PUNCT
eurjchem-169	63	4	)	)	PUNCT
eurjchem-169	63	5	(	(	PUNCT
eurjchem-169	63	6	4	4	NUM
eurjchem-169	63	7	kthcvv	kthcvv	NOUN
eurjchem-169	63	8	svvf	svvf	NOUN
eurjchem-169	63	9	i	i	PRON
eurjchem-169	63	10	ii	ii	PROPN
eurjchem-169	63	11	iio	iio	VERB
eurjchem-169	63	12	i	i	PRON
eurjchem-169	63	13			PUNCT
eurjchem-169	63	14			VERB
eurjchem-169	63	15			PRON
eurjchem-169	63	16	(	(	PUNCT
eurjchem-169	63	17	1	1	NUM
eurjchem-169	63	18	)	)	PUNCT
eurjchem-169	63	19	where	where	SCONJ
eurjchem-169	63	20	νo	νo	NOUN
eurjchem-169	63	21	is	be	AUX
eurjchem-169	63	22	the	the	DET
eurjchem-169	63	23	exciting	exciting	ADJ
eurjchem-169	63	24	frequency	frequency	NOUN
eurjchem-169	63	25	in	in	ADP
eurjchem-169	63	26	cm−1	cm−1	NOUN
eurjchem-169	63	27	,	,	PUNCT
eurjchem-169	63	28	νi	νi	PRON
eurjchem-169	63	29	the	the	DET
eurjchem-169	63	30	vibrational	vibrational	ADJ
eurjchem-169	63	31	wavenumber	wavenumber	NOUN
eurjchem-169	63	32	of	of	ADP
eurjchem-169	63	33	the	the	DET
eurjchem-169	63	34	ith	ith	PROPN
eurjchem-169	63	35	normal	normal	ADJ
eurjchem-169	63	36	mode	mode	NOUN
eurjchem-169	63	37	,	,	PUNCT
eurjchem-169	63	38	h	h	NOUN
eurjchem-169	63	39	,	,	PUNCT
eurjchem-169	63	40	c	c	PROPN
eurjchem-169	63	41	and	and	CCONJ
eurjchem-169	63	42	k	k	PROPN
eurjchem-169	63	43	are	be	AUX
eurjchem-169	63	44	fundamental	fundamental	ADJ
eurjchem-169	63	45	constants	constant	NOUN
eurjchem-169	63	46	,	,	PUNCT
eurjchem-169	63	47	and	and	CCONJ
eurjchem-169	63	48	f	f	PROPN
eurjchem-169	63	49	is	be	AUX
eurjchem-169	63	50	a	a	DET
eurjchem-169	63	51	suitably	suitably	ADV
eurjchem-169	63	52	chosen	choose	VERB
eurjchem-169	63	53	common	common	ADJ
eurjchem-169	63	54	normalization	normalization	NOUN
eurjchem-169	63	55	factor	factor	NOUN
eurjchem-169	63	56	for	for	ADP
eurjchem-169	63	57	all	all	DET
eurjchem-169	63	58	peak	peak	NOUN
eurjchem-169	63	59	intensities	intensity	NOUN
eurjchem-169	63	60	.	.	PUNCT
eurjchem-169	64	1	for	for	ADP
eurjchem-169	64	2	the	the	DET
eurjchem-169	64	3	simulation	simulation	NOUN
eurjchem-169	64	4	of	of	ADP
eurjchem-169	64	5	calculated	calculate	VERB
eurjchem-169	64	6	ft‐raman	ft‐raman	PROPN
eurjchem-169	64	7	spectra	spectra	NOUN
eurjchem-169	64	8	have	have	AUX
eurjchem-169	64	9	been	be	AUX
eurjchem-169	64	10	plotted	plot	VERB
eurjchem-169	64	11	using	use	VERB
eurjchem-169	64	12	pure	pure	ADJ
eurjchem-169	64	13	lorentzian	lorentzian	ADJ
eurjchem-169	64	14	band	band	NOUN
eurjchem-169	64	15	shape	shape	NOUN
eurjchem-169	64	16	with	with	ADP
eurjchem-169	64	17	a	a	DET
eurjchem-169	64	18	bandwidth	bandwidth	NOUN
eurjchem-169	64	19	of	of	ADP
eurjchem-169	64	20	full	full	ADJ
eurjchem-169	64	21	width	width	NOUN
eurjchem-169	64	22	and	and	CCONJ
eurjchem-169	64	23	half	half	ADJ
eurjchem-169	64	24	maximum	maximum	ADJ
eurjchem-169	64	25	(	(	PUNCT
eurjchem-169	64	26	fwhm	fwhm	NOUN
eurjchem-169	64	27	)	)	PUNCT
eurjchem-169	64	28	of	of	ADP
eurjchem-169	64	29	10	10	NUM
eurjchem-169	64	30	cm‐1	cm‐1	NOUN
eurjchem-169	64	31	as	as	SCONJ
eurjchem-169	64	32	shown	show	VERB
eurjchem-169	64	33	in	in	ADP
eurjchem-169	64	34	figure	figure	NOUN
eurjchem-169	64	35	2	2	NUM
eurjchem-169	64	36	.	.	NOUN
eurjchem-169	64	37	3	3	NUM
eurjchem-169	64	38	.	.	NOUN
eurjchem-169	64	39	results	result	NOUN
eurjchem-169	64	40	and	and	CCONJ
eurjchem-169	64	41	discussions	discussion	NOUN
eurjchem-169	64	42	3.1	3.1	NUM
eurjchem-169	64	43	.	.	PUNCT
eurjchem-169	65	1	geometric	geometric	ADJ
eurjchem-169	65	2	structure	structure	NOUN
eurjchem-169	65	3	the	the	DET
eurjchem-169	65	4	optimized	optimize	VERB
eurjchem-169	65	5	structure	structure	NOUN
eurjchem-169	65	6	parameters	parameter	NOUN
eurjchem-169	65	7	of	of	ADP
eurjchem-169	65	8	mtd	mtd	PROPN
eurjchem-169	65	9	calculated	calculate	VERB
eurjchem-169	65	10	by	by	ADP
eurjchem-169	65	11	dft	dft	NOUN
eurjchem-169	65	12	level	level	NOUN
eurjchem-169	65	13	show	show	VERB
eurjchem-169	65	14	strong	strong	ADJ
eurjchem-169	65	15	hydrogen	hydrogen	NOUN
eurjchem-169	65	16	bonding	bonding	NOUN
eurjchem-169	65	17	,	,	PUNCT
eurjchem-169	65	18	which	which	PRON
eurjchem-169	65	19	is	be	AUX
eurjchem-169	65	20	in	in	ADP
eurjchem-169	65	21	table	table	NOUN
eurjchem-169	65	22	1	1	NUM
eurjchem-169	65	23	in	in	ADP
eurjchem-169	65	24	accordance	accordance	NOUN
eurjchem-169	65	25	with	with	ADP
eurjchem-169	65	26	the	the	DET
eurjchem-169	65	27	atom	atom	NOUN
eurjchem-169	65	28	numbering	numbering	NOUN
eurjchem-169	65	29	scheme	scheme	NOUN
eurjchem-169	65	30	given	give	VERB
eurjchem-169	65	31	in	in	ADP
eurjchem-169	65	32	figure	figure	NOUN
eurjchem-169	65	33	6a	6a	NOUN
eurjchem-169	65	34	.	.	PUNCT
eurjchem-169	66	1	from	from	ADP
eurjchem-169	66	2	table	table	NOUN
eurjchem-169	66	3	1	1	NUM
eurjchem-169	66	4	,	,	PUNCT
eurjchem-169	66	5	it	it	PRON
eurjchem-169	66	6	can	can	AUX
eurjchem-169	66	7	be	be	AUX
eurjchem-169	66	8	noted	note	VERB
eurjchem-169	66	9	that	that	SCONJ
eurjchem-169	66	10	there	there	PRON
eurjchem-169	66	11	are	be	VERB
eurjchem-169	66	12	some	some	DET
eurjchem-169	66	13	deviations	deviation	NOUN
eurjchem-169	66	14	when	when	SCONJ
eurjchem-169	66	15	compared	compare	VERB
eurjchem-169	66	16	to	to	ADP
eurjchem-169	66	17	the	the	DET
eurjchem-169	66	18	single	single	ADJ
eurjchem-169	66	19	crystal	crystal	PROPN
eurjchem-169	66	20	xrd	xrd	PROPN
eurjchem-169	66	21	data	data	PROPN
eurjchem-169	67	1	[	[	X
eurjchem-169	67	2	3	3	NUM
eurjchem-169	67	3	]	]	PUNCT
eurjchem-169	67	4	,	,	PUNCT
eurjchem-169	67	5	and	and	CCONJ
eurjchem-169	67	6	these	these	DET
eurjchem-169	67	7	differences	difference	NOUN
eurjchem-169	67	8	are	be	AUX
eurjchem-169	67	9	probably	probably	ADV
eurjchem-169	67	10	due	due	ADJ
eurjchem-169	67	11	to	to	ADP
eurjchem-169	67	12	the	the	DET
eurjchem-169	67	13	intermolecular	intermolecular	ADJ
eurjchem-169	67	14	interactions	interaction	NOUN
eurjchem-169	67	15	in	in	ADP
eurjchem-169	67	16	the	the	DET
eurjchem-169	67	17	crystalline	crystalline	ADJ
eurjchem-169	67	18	state	state	NOUN
eurjchem-169	67	19	.	.	PUNCT
eurjchem-169	68	1	the	the	DET
eurjchem-169	68	2	computed	computed	ADJ
eurjchem-169	68	3	bond	bond	NOUN
eurjchem-169	68	4	lengths	length	NOUN
eurjchem-169	68	5	,	,	PUNCT
eurjchem-169	68	6	bond	bond	NOUN
eurjchem-169	68	7	angles	angle	NOUN
eurjchem-169	68	8	and	and	CCONJ
eurjchem-169	68	9	torsional	torsional	ADJ
eurjchem-169	68	10	angles	angle	NOUN
eurjchem-169	68	11	are	be	AUX
eurjchem-169	68	12	in	in	ADP
eurjchem-169	68	13	reasonable	reasonable	ADJ
eurjchem-169	68	14	agreement	agreement	NOUN
eurjchem-169	68	15	with	with	ADP
eurjchem-169	68	16	the	the	DET
eurjchem-169	68	17	corresponding	corresponding	ADJ
eurjchem-169	68	18	experimental	experimental	ADJ
eurjchem-169	68	19	values	value	NOUN
eurjchem-169	68	20	.	.	PUNCT
eurjchem-169	69	1	metronidazole	metronidazole	NOUN
eurjchem-169	69	2	crystallizes	crystallize	NOUN
eurjchem-169	69	3	in	in	ADP
eurjchem-169	69	4	space	space	NOUN
eurjchem-169	69	5	group	group	NOUN
eurjchem-169	69	6	p21	p21	PROPN
eurjchem-169	69	7	/	/	SYM
eurjchem-169	69	8	c	c	PROPN
eurjchem-169	69	9	,	,	PUNCT
eurjchem-169	69	10	with	with	ADP
eurjchem-169	69	11	four	four	NUM
eurjchem-169	69	12	molecules	molecule	NOUN
eurjchem-169	69	13	per	per	ADP
eurjchem-169	69	14	unit	unit	NOUN
eurjchem-169	69	15	cell	cell	NOUN
eurjchem-169	69	16	(	(	PUNCT
eurjchem-169	69	17	z	z	NOUN
eurjchem-169	69	18	=	=	NOUN
eurjchem-169	69	19	4	4	NUM
eurjchem-169	69	20	)	)	PUNCT
eurjchem-169	69	21	.	.	PUNCT
eurjchem-169	70	1	from	from	ADP
eurjchem-169	70	2	the	the	DET
eurjchem-169	70	3	single	single	ADJ
eurjchem-169	70	4	crystal	crystal	NOUN
eurjchem-169	70	5	xrd	xrd	PROPN
eurjchem-169	70	6	data	data	PROPN
eurjchem-169	70	7	[	[	X
eurjchem-169	70	8	3	3	X
eurjchem-169	70	9	]	]	PUNCT
eurjchem-169	70	10	it	it	PRON
eurjchem-169	70	11	is	be	AUX
eurjchem-169	70	12	observed	observe	VERB
eurjchem-169	70	13	that	that	SCONJ
eurjchem-169	70	14	the	the	DET
eurjchem-169	70	15	crystal	crystal	NOUN
eurjchem-169	70	16	belongs	belong	VERB
eurjchem-169	70	17	to	to	ADP
eurjchem-169	70	18	monoclinic	monoclinic	ADJ
eurjchem-169	70	19	system	system	NOUN
eurjchem-169	70	20	with	with	ADP
eurjchem-169	70	21	the	the	DET
eurjchem-169	70	22	following	follow	VERB
eurjchem-169	70	23	cell	cell	NOUN
eurjchem-169	70	24	dimensions	dimension	NOUN
eurjchem-169	70	25	:	:	PUNCT
eurjchem-169	70	26	a	a	DET
eurjchem-169	70	27	=	=	NOUN
eurjchem-169	70	28	7.034(2	7.034(2	NUM
eurjchem-169	70	29	)	)	PUNCT
eurjchem-169	70	30	å	å	PROPN
eurjchem-169	70	31	,	,	PUNCT
eurjchem-169	70	32	b	b	X
eurjchem-169	70	33	=	=	SYM
eurjchem-169	70	34	8.725(3	8.725(3	NUM
eurjchem-169	70	35	)	)	PUNCT
eurjchem-169	70	36	å	å	PROPN
eurjchem-169	70	37	and	and	CCONJ
eurjchem-169	70	38	c	c	NOUN
eurjchem-169	70	39	=	=	SYM
eurjchem-169	70	40	12.818(3	12.818(3	NUM
eurjchem-169	70	41	)	)	PUNCT
eurjchem-169	71	1	å	å	NOUN
eurjchem-169	71	2	.	.	PUNCT
eurjchem-169	72	1	according	accord	VERB
eurjchem-169	72	2	to	to	ADP
eurjchem-169	72	3	the	the	DET
eurjchem-169	72	4	crystal	crystal	NOUN
eurjchem-169	72	5	data	data	PROPN
eurjchem-169	72	6	,	,	PUNCT
eurjchem-169	72	7	the	the	DET
eurjchem-169	72	8	c(1)‐no2	c(1)‐no2	NOUN
eurjchem-169	72	9	group	group	NOUN
eurjchem-169	72	10	is	be	AUX
eurjchem-169	72	11	planar	planar	ADJ
eurjchem-169	72	12	and	and	CCONJ
eurjchem-169	72	13	makes	make	VERB
eurjchem-169	72	14	an	an	DET
eurjchem-169	72	15	angle	angle	NOUN
eurjchem-169	72	16	of	of	ADP
eurjchem-169	72	17	4.3o	4.3o	NOUN
eurjchem-169	72	18	with	with	ADP
eurjchem-169	72	19	the	the	DET
eurjchem-169	72	20	imidazole	imidazole	NOUN
eurjchem-169	72	21	plane	plane	NOUN
eurjchem-169	72	22	.	.	PUNCT
eurjchem-169	73	1	our	our	PRON
eurjchem-169	73	2	theoretical	theoretical	ADJ
eurjchem-169	73	3	calculation	calculation	NOUN
eurjchem-169	73	4	by	by	ADP
eurjchem-169	73	5	b3lyp	b3lyp	NOUN
eurjchem-169	73	6	method	method	NOUN
eurjchem-169	73	7	also	also	ADV
eurjchem-169	73	8	predicted	predict	VERB
eurjchem-169	73	9	the	the	DET
eurjchem-169	73	10	same	same	ADJ
eurjchem-169	73	11	behavior	behavior	NOUN
eurjchem-169	73	12	as	as	ADP
eurjchem-169	73	13	evident	evident	ADJ
eurjchem-169	73	14	from	from	ADP
eurjchem-169	73	15	the	the	DET
eurjchem-169	73	16	torsional	torsional	ADJ
eurjchem-169	73	17	angle	angle	NOUN
eurjchem-169	73	18	of	of	ADP
eurjchem-169	73	19	n4‐c1‐n11‐o13	n4‐c1‐n11‐o13	NOUN
eurjchem-169	73	20	=	=	SYM
eurjchem-169	73	21	‐168.58o	‐168.58o	PROPN
eurjchem-169	73	22	.	.	PUNCT
eurjchem-169	74	1	molecules	molecule	NOUN
eurjchem-169	74	2	are	be	AUX
eurjchem-169	74	3	strongly	strongly	ADV
eurjchem-169	74	4	hydrogen	hydrogen	NOUN
eurjchem-169	74	5	bonded	bond	VERB
eurjchem-169	74	6	with	with	ADP
eurjchem-169	74	7	a	a	DET
eurjchem-169	74	8	symmetrically	symmetrically	ADV
eurjchem-169	74	9	related	relate	VERB
eurjchem-169	74	10	neighbor	neighbor	NOUN
eurjchem-169	74	11	o(42)‐	o(42)‐	NOUN
eurjchem-169	74	12	h(43)	h(43)	NUM
eurjchem-169	74	13	…	…	PUNCT
eurjchem-169	74	14	.n(6	.n(6	NUM
eurjchem-169	74	15	)	)	PUNCT
eurjchem-169	74	16	;	;	PUNCT
eurjchem-169	74	17	o(20)‐n(6)=2.816(2	o(20)‐n(6)=2.816(2	PROPN
eurjchem-169	74	18	)	)	PUNCT
eurjchem-169	74	19	å	å	PROPN
eurjchem-169	74	20	,	,	PUNCT
eurjchem-169	74	21	h(21)	h(21)	NUM
eurjchem-169	74	22	…	…	SYM
eurjchem-169	74	23	.n(6)=1.98(2	.n(6)=1.98(2	PUNCT
eurjchem-169	74	24	)	)	PUNCT
eurjchem-169	75	1	å	å	X
eurjchem-169	75	2	.	.	PUNCT
eurjchem-169	76	1	the	the	DET
eurjchem-169	76	2	computed	compute	VERB
eurjchem-169	76	3	dimer	dimer	NOUN
eurjchem-169	76	4	parameters	parameter	NOUN
eurjchem-169	76	5	(	(	PUNCT
eurjchem-169	76	6	intermolecular	intermolecular	ADJ
eurjchem-169	76	7	hydrogen	hydrogen	NOUN
eurjchem-169	76	8	bonding	bonding	NOUN
eurjchem-169	76	9	)	)	PUNCT
eurjchem-169	76	10	by	by	ADP
eurjchem-169	76	11	b3lyp	b3lyp	NUM
eurjchem-169	76	12	method	method	NOUN
eurjchem-169	76	13	shows	show	VERB
eurjchem-169	76	14	good	good	ADJ
eurjchem-169	76	15	agreement	agreement	NOUN
eurjchem-169	76	16	with	with	ADP
eurjchem-169	76	17	x‐ray	x‐ray	PROPN
eurjchem-169	76	18	data	data	PROPN
eurjchem-169	76	19	.	.	PUNCT
eurjchem-169	77	1	from	from	ADP
eurjchem-169	77	2	the	the	DET
eurjchem-169	77	3	theoretical	theoretical	ADJ
eurjchem-169	77	4	values	value	NOUN
eurjchem-169	77	5	we	we	PRON
eurjchem-169	77	6	can	can	AUX
eurjchem-169	77	7	find	find	VERB
eurjchem-169	77	8	that	that	SCONJ
eurjchem-169	77	9	most	most	ADJ
eurjchem-169	77	10	of	of	ADP
eurjchem-169	77	11	the	the	DET
eurjchem-169	77	12	optimized	optimize	VERB
eurjchem-169	77	13	bond	bond	NOUN
eurjchem-169	77	14	lengths	length	NOUN
eurjchem-169	77	15	are	be	AUX
eurjchem-169	77	16	slightly	slightly	ADV
eurjchem-169	77	17	smaller	small	ADJ
eurjchem-169	77	18	than	than	ADP
eurjchem-169	77	19	the	the	DET
eurjchem-169	77	20	experimental	experimental	ADJ
eurjchem-169	77	21	values	value	NOUN
eurjchem-169	77	22	.	.	PUNCT
eurjchem-169	78	1	figure	figure	VERB
eurjchem-169	78	2	6	6	NUM
eurjchem-169	78	3	.	.	PUNCT
eurjchem-169	79	1	(	(	PUNCT
eurjchem-169	79	2	a	a	X
eurjchem-169	79	3	)	)	PUNCT
eurjchem-169	79	4	molecular	molecular	ADJ
eurjchem-169	79	5	structure	structure	NOUN
eurjchem-169	79	6	and	and	CCONJ
eurjchem-169	79	7	atom	atom	NOUN
eurjchem-169	79	8	numbering	numbering	NOUN
eurjchem-169	79	9	scheme	scheme	NOUN
eurjchem-169	79	10	adopted	adopt	VERB
eurjchem-169	79	11	in	in	ADP
eurjchem-169	79	12	this	this	DET
eurjchem-169	79	13	study	study	NOUN
eurjchem-169	79	14	for	for	ADP
eurjchem-169	79	15	metronidazole	metronidazole	NOUN
eurjchem-169	79	16	(	(	PUNCT
eurjchem-169	79	17	b	b	NOUN
eurjchem-169	79	18	)	)	PUNCT
eurjchem-169	79	19	dimer	dimer	ADJ
eurjchem-169	79	20	structure	structure	NOUN
eurjchem-169	79	21	of	of	ADP
eurjchem-169	79	22	metronidazole	metronidazole	NOUN
eurjchem-169	79	23	.	.	PUNCT
eurjchem-169	80	1	the	the	DET
eurjchem-169	80	2	bond	bond	NOUN
eurjchem-169	80	3	lengths	length	NOUN
eurjchem-169	80	4	in	in	ADP
eurjchem-169	80	5	the	the	DET
eurjchem-169	80	6	heterocyclic	heterocyclic	ADJ
eurjchem-169	80	7	five	five	NUM
eurjchem-169	80	8	membered	membere	VERB
eurjchem-169	80	9	ring	ring	NOUN
eurjchem-169	80	10	are	be	AUX
eurjchem-169	80	11	comparable	comparable	ADJ
eurjchem-169	80	12	with	with	ADP
eurjchem-169	80	13	the	the	DET
eurjchem-169	80	14	x‐ray	x‐ray	PROPN
eurjchem-169	80	15	data	datum	NOUN
eurjchem-169	80	16	of	of	ADP
eurjchem-169	80	17	metronidazole	metronidazole	NOUN
eurjchem-169	80	18	[	[	X
eurjchem-169	80	19	3	3	NUM
eurjchem-169	80	20	]	]	PUNCT
eurjchem-169	80	21	.	.	PUNCT
eurjchem-169	81	1	the	the	DET
eurjchem-169	81	2	c(1)‐n(11	c(1)‐n(11	NOUN
eurjchem-169	81	3	)	)	PUNCT
eurjchem-169	81	4	bond	bond	NOUN
eurjchem-169	81	5	distance	distance	NOUN
eurjchem-169	81	6	of	of	ADP
eurjchem-169	81	7	1.43	1.43	NUM
eurjchem-169	81	8	å	å	NOUN
eurjchem-169	81	9	calculated	calculate	VERB
eurjchem-169	81	10	by	by	ADP
eurjchem-169	81	11	b3lyp	b3lyp	SYM
eurjchem-169	81	12	method	method	NOUN
eurjchem-169	81	13	is	be	AUX
eurjchem-169	81	14	just	just	ADV
eurjchem-169	81	15	0.16	0.16	NUM
eurjchem-169	81	16	å	å	NOUN
eurjchem-169	81	17	lower	low	ADJ
eurjchem-169	81	18	than	than	ADP
eurjchem-169	81	19	the	the	DET
eurjchem-169	81	20	x‐ray	x‐ray	PROPN
eurjchem-169	81	21	data	datum	NOUN
eurjchem-169	81	22	[	[	X
eurjchem-169	81	23	3	3	NUM
eurjchem-169	81	24	]	]	PUNCT
eurjchem-169	81	25	.	.	PUNCT
eurjchem-169	82	1	it	it	PRON
eurjchem-169	82	2	is	be	AUX
eurjchem-169	82	3	interesting	interesting	ADJ
eurjchem-169	82	4	to	to	PART
eurjchem-169	82	5	note	note	VERB
eurjchem-169	82	6	that	that	SCONJ
eurjchem-169	82	7	nitro	nitro	NOUN
eurjchem-169	82	8	groups	group	NOUN
eurjchem-169	82	9	in	in	ADP
eurjchem-169	82	10	5‐bromo‐2‐	5‐bromo‐2‐	NUM
eurjchem-169	82	11	nitropyridine	nitropyridine	NOUN
eurjchem-169	82	12	and	and	CCONJ
eurjchem-169	82	13	2‐nitropyridine	2‐nitropyridine	NUM
eurjchem-169	83	1	[	[	X
eurjchem-169	83	2	17	17	NUM
eurjchem-169	83	3	]	]	X
eurjchem-169	83	4	molecule	molecule	NOUN
eurjchem-169	83	5	,	,	PUNCT
eurjchem-169	83	6	one	one	NUM
eurjchem-169	83	7	n‐o	n‐o	PROPN
eurjchem-169	83	8	bond	bond	NOUN
eurjchem-169	83	9	length	length	NOUN
eurjchem-169	83	10	(	(	PUNCT
eurjchem-169	83	11	1.227	1.227	NUM
eurjchem-169	83	12	å	å	NOUN
eurjchem-169	83	13	)	)	PUNCT
eurjchem-169	83	14	was	be	AUX
eurjchem-169	83	15	longer	long	ADJ
eurjchem-169	83	16	than	than	ADP
eurjchem-169	83	17	the	the	DET
eurjchem-169	83	18	other	other	ADJ
eurjchem-169	83	19	n‐o	n‐o	PROPN
eurjchem-169	83	20	bond	bond	NOUN
eurjchem-169	83	21	length	length	NOUN
eurjchem-169	83	22	(	(	PUNCT
eurjchem-169	83	23	1.213	1.213	NUM
eurjchem-169	83	24	å	å	NOUN
eurjchem-169	83	25	)	)	PUNCT
eurjchem-169	83	26	.	.	PUNCT
eurjchem-169	84	1	this	this	DET
eurjchem-169	84	2	effect	effect	NOUN
eurjchem-169	84	3	can	can	AUX
eurjchem-169	84	4	be	be	AUX
eurjchem-169	84	5	attributed	attribute	VERB
eurjchem-169	84	6	to	to	ADP
eurjchem-169	84	7	the	the	DET
eurjchem-169	84	8	repulsion	repulsion	NOUN
eurjchem-169	84	9	between	between	ADP
eurjchem-169	84	10	the	the	DET
eurjchem-169	84	11	lone	lone	ADJ
eurjchem-169	84	12	pair	pair	NOUN
eurjchem-169	84	13	on	on	ADP
eurjchem-169	84	14	the	the	DET
eurjchem-169	84	15	oxygen	oxygen	NOUN
eurjchem-169	84	16	atom	atom	NOUN
eurjchem-169	84	17	and	and	CCONJ
eurjchem-169	84	18	the	the	DET
eurjchem-169	84	19	electron	electron	NOUN
eurjchem-169	84	20	pair	pair	NOUN
eurjchem-169	84	21	on	on	ADP
eurjchem-169	84	22	the	the	DET
eurjchem-169	84	23	nitrogen	nitrogen	NOUN
eurjchem-169	84	24	atom	atom	NOUN
eurjchem-169	84	25	.	.	PUNCT
eurjchem-169	85	1	similar	similar	ADJ
eurjchem-169	85	2	trend	trend	NOUN
eurjchem-169	85	3	is	be	AUX
eurjchem-169	85	4	not	not	PART
eurjchem-169	85	5	observed	observe	VERB
eurjchem-169	85	6	in	in	ADP
eurjchem-169	85	7	our	our	PRON
eurjchem-169	85	8	title	title	NOUN
eurjchem-169	85	9	molecule	molecule	NOUN
eurjchem-169	85	10	of	of	ADP
eurjchem-169	85	11	no2	no2	PROPN
eurjchem-169	85	12	group	group	NOUN
eurjchem-169	85	13	.	.	PUNCT
eurjchem-169	86	1	the	the	DET
eurjchem-169	86	2	calculated	calculate	VERB
eurjchem-169	86	3	bond	bond	NOUN
eurjchem-169	86	4	length	length	NOUN
eurjchem-169	86	5	of	of	ADP
eurjchem-169	86	6	n(11)‐	n(11)‐	PROPN
eurjchem-169	86	7	o(12	o(12	ADJ
eurjchem-169	86	8	)	)	PUNCT
eurjchem-169	86	9	and	and	CCONJ
eurjchem-169	86	10	n(11)‐o(13	n(11)‐o(13	NOUN
eurjchem-169	86	11	)	)	PUNCT
eurjchem-169	86	12	is	be	AUX
eurjchem-169	86	13	equal	equal	ADJ
eurjchem-169	86	14	and	and	CCONJ
eurjchem-169	86	15	is	be	AUX
eurjchem-169	86	16	1.23	1.23	NUM
eurjchem-169	86	17	å	å	PROPN
eurjchem-169	86	18	by	by	ADP
eurjchem-169	86	19	b3lyp	b3lyp	NUM
eurjchem-169	86	20	method	method	NOUN
eurjchem-169	86	21	.	.	PUNCT
eurjchem-169	87	1	3.2	3.2	NUM
eurjchem-169	87	2	.	.	PUNCT
eurjchem-169	88	1	hydrogen	hydrogen	NOUN
eurjchem-169	88	2	bonding	bond	VERB
eurjchem-169	88	3	the	the	DET
eurjchem-169	88	4	crystal	crystal	NOUN
eurjchem-169	88	5	structure	structure	NOUN
eurjchem-169	88	6	shows	show	VERB
eurjchem-169	88	7	the	the	DET
eurjchem-169	88	8	presence	presence	NOUN
eurjchem-169	88	9	of	of	ADP
eurjchem-169	88	10	intermolecular	intermolecular	ADJ
eurjchem-169	88	11	hydrogen	hydrogen	NOUN
eurjchem-169	88	12	bond	bond	NOUN
eurjchem-169	88	13	interaction	interaction	NOUN
eurjchem-169	88	14	in	in	ADP
eurjchem-169	88	15	mtd	mtd	PROPN
eurjchem-169	88	16	as	as	SCONJ
eurjchem-169	88	17	shown	show	VERB
eurjchem-169	88	18	in	in	ADP
eurjchem-169	88	19	figure	figure	NOUN
eurjchem-169	88	20	6b	6b	NOUN
eurjchem-169	88	21	.	.	PUNCT
eurjchem-169	89	1	in	in	ADP
eurjchem-169	89	2	our	our	PRON
eurjchem-169	89	3	present	present	ADJ
eurjchem-169	89	4	study	study	NOUN
eurjchem-169	89	5	the	the	DET
eurjchem-169	89	6	hydrogen	hydrogen	NOUN
eurjchem-169	89	7	bond	bond	NOUN
eurjchem-169	89	8	analysis	analysis	NOUN
eurjchem-169	89	9	is	be	AUX
eurjchem-169	89	10	carried	carry	VERB
eurjchem-169	89	11	out	out	ADP
eurjchem-169	89	12	by	by	ADP
eurjchem-169	89	13	b3lyp	b3lyp	NOUN
eurjchem-169	89	14	method	method	NOUN
eurjchem-169	89	15	.	.	PUNCT
eurjchem-169	90	1	the	the	DET
eurjchem-169	90	2	weak	weak	ADJ
eurjchem-169	90	3	hydrogen	hydrogen	NOUN
eurjchem-169	90	4	bond	bond	NOUN
eurjchem-169	90	5	type	type	NOUN
eurjchem-169	90	6	of	of	ADP
eurjchem-169	90	7	interaction	interaction	NOUN
eurjchem-169	90	8	between	between	ADP
eurjchem-169	90	9	o42‐h43	o42‐h43	PROPN
eurjchem-169	90	10	…	…	SYM
eurjchem-169	90	11	…	…	PUNCT
eurjchem-169	90	12	n6	n6	PROPN
eurjchem-169	90	13	is	be	AUX
eurjchem-169	90	14	calculated	calculate	VERB
eurjchem-169	90	15	,	,	PUNCT
eurjchem-169	90	16	the	the	DET
eurjchem-169	90	17	distance	distance	NOUN
eurjchem-169	90	18	between	between	ADP
eurjchem-169	90	19	o42	o42	ADJ
eurjchem-169	90	20	…	…	NUM
eurjchem-169	90	21	..	..	PUNCT
eurjchem-169	90	22	n6	n6	PROPN
eurjchem-169	90	23	is	be	AUX
eurjchem-169	90	24	about	about	ADV
eurjchem-169	90	25	3.071	3.071	NUM
eurjchem-169	90	26	å	å	NOUN
eurjchem-169	90	27	,	,	PUNCT
eurjchem-169	90	28	respectively	respectively	ADV
eurjchem-169	90	29	and	and	CCONJ
eurjchem-169	90	30	are	be	AUX
eurjchem-169	90	31	well	well	ADV
eurjchem-169	90	32	within	within	ADP
eurjchem-169	90	33	the	the	DET
eurjchem-169	90	34	range	range	NOUN
eurjchem-169	90	35	<	<	X
eurjchem-169	90	36	3.0	3.0	NUM
eurjchem-169	90	37	å	å	NOUN
eurjchem-169	90	38	for	for	ADP
eurjchem-169	90	39	hydrogen	hydrogen	NOUN
eurjchem-169	90	40	interaction	interaction	NOUN
eurjchem-169	90	41	[	[	X
eurjchem-169	90	42	18	18	NUM
eurjchem-169	90	43	]	]	SYM
eurjchem-169	90	44	.	.	PUNCT
eurjchem-169	91	1	3.3	3.3	NUM
eurjchem-169	91	2	.	.	PUNCT
eurjchem-169	92	1	nbo	nbo	PROPN
eurjchem-169	92	2	analysis	analysis	NOUN
eurjchem-169	92	3	nbo	nbo	PROPN
eurjchem-169	92	4	analysis	analysis	NOUN
eurjchem-169	92	5	provides	provide	VERB
eurjchem-169	92	6	the	the	DET
eurjchem-169	92	7	most	most	ADV
eurjchem-169	92	8	accurate	accurate	ADJ
eurjchem-169	92	9	possible	possible	ADJ
eurjchem-169	92	10	‘	'	PUNCT
eurjchem-169	92	11	natural	natural	ADJ
eurjchem-169	92	12	lewis	lewis	PROPN
eurjchem-169	92	13	structure	structure	NOUN
eurjchem-169	92	14	’	'	PUNCT
eurjchem-169	92	15	picture	picture	NOUN
eurjchem-169	92	16	of	of	ADP
eurjchem-169	92	17	ø	ø	PROPN
eurjchem-169	92	18	,	,	PUNCT
eurjchem-169	92	19	because	because	SCONJ
eurjchem-169	92	20	all	all	DET
eurjchem-169	92	21	orbital	orbital	ADJ
eurjchem-169	92	22	details	detail	NOUN
eurjchem-169	92	23	are	be	AUX
eurjchem-169	92	24	mathematically	mathematically	ADV
eurjchem-169	92	25	chosen	choose	VERB
eurjchem-169	92	26	to	to	PART
eurjchem-169	92	27	include	include	VERB
eurjchem-169	92	28	the	the	DET
eurjchem-169	92	29	highest	high	ADJ
eurjchem-169	92	30	possible	possible	ADJ
eurjchem-169	92	31	percentage	percentage	NOUN
eurjchem-169	92	32	of	of	ADP
eurjchem-169	92	33	the	the	DET
eurjchem-169	92	34	electron	electron	NOUN
eurjchem-169	92	35	density	density	NOUN
eurjchem-169	92	36	.	.	PUNCT
eurjchem-169	93	1	chamundeeswari	chamundeeswari	PROPN
eurjchem-169	93	2	et	et	PROPN
eurjchem-169	93	3	al	al	PROPN
eurjchem-169	93	4	.	.	PUNCT
eurjchem-169	93	5	/	/	SYM
eurjchem-169	93	6	european	european	PROPN
eurjchem-169	93	7	journal	journal	PROPN
eurjchem-169	93	8	of	of	ADP
eurjchem-169	93	9	chemistry	chemistry	NOUN
eurjchem-169	93	10	2	2	NUM
eurjchem-169	93	11	(	(	PUNCT
eurjchem-169	93	12	2	2	NUM
eurjchem-169	93	13	)	)	PUNCT
eurjchem-169	93	14	(	(	PUNCT
eurjchem-169	93	15	2011	2011	NUM
eurjchem-169	93	16	)	)	PUNCT
eurjchem-169	93	17	136‐145	136‐145	PROPN
eurjchem-169	93	18	139	139	NUM
eurjchem-169	93	19	table1.geometrical	table1.geometrical	ADJ
eurjchem-169	93	20	parameters	parameter	NOUN
eurjchem-169	93	21	optimized	optimize	VERB
eurjchem-169	93	22	in	in	ADP
eurjchem-169	93	23	mtd	mtd	PROPN
eurjchem-169	93	24	.	.	PUNCT
eurjchem-169	94	1	parameters	parameter	NOUN
eurjchem-169	94	2	b3lyp/	b3lyp/	VERB
eurjchem-169	94	3	6‐311g(d	6‐311g(d	PROPN
eurjchem-169	94	4	,	,	PUNCT
eurjchem-169	94	5	p	p	NOUN
eurjchem-169	94	6	)	)	PUNCT
eurjchem-169	94	7	experimental	experimental	ADJ
eurjchem-169	94	8	xrd	xrd	NOUN
eurjchem-169	95	1	a	a	DET
eurjchem-169	95	2	parameters	parameter	NOUN
eurjchem-169	95	3	b3lyp/	b3lyp/	VERB
eurjchem-169	95	4	6‐311g(d	6‐311g(d	NOUN
eurjchem-169	95	5	,	,	PUNCT
eurjchem-169	95	6	p	p	NOUN
eurjchem-169	95	7	)	)	PUNCT
eurjchem-169	95	8	experimental	experimental	ADJ
eurjchem-169	95	9	xrd	xrd	NOUN
eurjchem-169	95	10	a	a	DET
eurjchem-169	95	11	bond	bond	NOUN
eurjchem-169	95	12	length	length	NOUN
eurjchem-169	95	13	(	(	PUNCT
eurjchem-169	95	14	å	å	NOUN
eurjchem-169	95	15	)	)	PUNCT
eurjchem-169	95	16	bond	bond	NOUN
eurjchem-169	95	17	angle	angle	NOUN
eurjchem-169	95	18	(	(	PUNCT
eurjchem-169	95	19	o	o	NOUN
eurjchem-169	95	20	)	)	PUNCT
eurjchem-169	95	21	c1‐c2	c1‐c2	NOUN
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eurjchem-169	95	23	1.356(2	1.356(2	NUM
eurjchem-169	95	24	)	)	PUNCT
eurjchem-169	96	1	c2‐n6‐c3	c2‐n6‐c3	PROPN
eurjchem-169	96	2	106.06	106.06	NUM
eurjchem-169	96	3	106.2(1	106.2(1	NUM
eurjchem-169	96	4	)	)	PUNCT
eurjchem-169	96	5	c1‐n4	c1‐n4	NOUN
eurjchem-169	96	6	1.39	1.39	NUM
eurjchem-169	96	7	1.383(2	1.383(2	NUM
eurjchem-169	96	8	)	)	PUNCT
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eurjchem-169	96	10	111.90	111.90	NUM
eurjchem-169	96	11	c1‐n11	c1‐n11	NOUN
eurjchem-169	96	12	1.43	1.43	NUM
eurjchem-169	96	13	1.414(2	1.414(2	NUM
eurjchem-169	96	14	)	)	PUNCT
eurjchem-169	97	1	c3‐c7‐h9	c3‐c7‐h9	PROPN
eurjchem-169	97	2	112.32	112.32	NUM
eurjchem-169	97	3	c2‐h5	c2‐h5	NOUN
eurjchem-169	97	4	1.08	1.08	NUM
eurjchem-169	97	5	0.94(2	0.94(2	NUM
eurjchem-169	97	6	)	)	PUNCT
eurjchem-169	97	7	c3‐c7‐h10	c3‐c7‐h10	ADP
eurjchem-169	97	8	107.72	107.72	NUM
eurjchem-169	97	9	c2‐n6	c2‐n6	NOUN
eurjchem-169	97	10	1.36	1.36	NUM
eurjchem-169	97	11	1.359(2	1.359(2	NUM
eurjchem-169	97	12	)	)	PUNCT
eurjchem-169	97	13	h8‐c7‐h9	h8‐c7‐h9	PROPN
eurjchem-169	97	14	107.79	107.79	NUM
eurjchem-169	97	15	113.0(1	113.0(1	NUM
eurjchem-169	97	16	)	)	PUNCT
eurjchem-169	97	17	c3‐n4	c3‐n4	VERB
eurjchem-169	97	18	1.37	1.37	NUM
eurjchem-169	97	19	1.351(2	1.351(2	NUM
eurjchem-169	97	20	)	)	PUNCT
eurjchem-169	97	21	h8‐c7‐h10	h8‐c7‐h10	X
eurjchem-169	97	22	108.57	108.57	NUM
eurjchem-169	97	23	105.2(1	105.2(1	NUM
eurjchem-169	97	24	)	)	PUNCT
eurjchem-169	97	25	c3‐n6	c3‐n6	VERB
eurjchem-169	97	26	1.33	1.33	NUM
eurjchem-169	97	27	1.334(2	1.334(2	NUM
eurjchem-169	97	28	)	)	PUNCT
eurjchem-169	97	29	c1‐n11‐o12	c1‐n11‐o12	VERB
eurjchem-169	97	30	118.89	118.89	NUM
eurjchem-169	97	31	c3‐c7	c3‐c7	NOUN
eurjchem-169	97	32	1.49	1.49	NUM
eurjchem-169	97	33	1.476(2	1.476(2	NUM
eurjchem-169	97	34	)	)	PUNCT
eurjchem-169	97	35	c1‐n11‐o13	c1‐n11‐o13	VERB
eurjchem-169	97	36	116.36	116.36	NUM
eurjchem-169	97	37	n4‐c14	n4‐c14	NUM
eurjchem-169	97	38	1.47	1.47	NUM
eurjchem-169	97	39	1.475(2	1.475(2	NUM
eurjchem-169	97	40	)	)	PUNCT
eurjchem-169	97	41	o12‐n11‐o13	o12‐n11‐o13	NUM
eurjchem-169	98	1	124.72	124.72	NUM
eurjchem-169	98	2	c7‐h8	c7‐h8	VERB
eurjchem-169	98	3	1.09	1.09	NUM
eurjchem-169	98	4	0.99(2	0.99(2	NUM
eurjchem-169	98	5	)	)	PUNCT
eurjchem-169	98	6	n4‐c14‐h15	n4‐c14‐h15	NOUN
eurjchem-169	98	7	107.89	107.89	NUM
eurjchem-169	98	8	c7‐h9	c7‐h9	NOUN
eurjchem-169	98	9	1.09	1.09	NUM
eurjchem-169	98	10	0.95(2	0.95(2	NUM
eurjchem-169	98	11	)	)	PUNCT
eurjchem-169	98	12	n4‐c14‐h16	n4‐c14‐h16	CCONJ
eurjchem-169	98	13	107.83	107.83	NUM
eurjchem-169	98	14	c7‐h10	c7‐h10	NOUN
eurjchem-169	98	15	1.09	1.09	NUM
eurjchem-169	98	16	0.95(2	0.95(2	NUM
eurjchem-169	98	17	)	)	PUNCT
eurjchem-169	98	18	n4‐c14‐c17	n4‐c14‐c17	NOUN
eurjchem-169	98	19	112.41	112.41	NUM
eurjchem-169	98	20	n11‐o12	n11‐o12	PROPN
eurjchem-169	98	21	1.23	1.23	NUM
eurjchem-169	98	22	1.226(2	1.226(2	NUM
eurjchem-169	98	23	)	)	PUNCT
eurjchem-169	98	24	h15‐c14‐h16	h15‐c14‐h16	NOUN
eurjchem-169	98	25	109.04	109.04	NUM
eurjchem-169	98	26	107.0(1	107.0(1	NUM
eurjchem-169	98	27	)	)	PUNCT
eurjchem-169	98	28	n11‐o13	n11‐o13	PROPN
eurjchem-169	98	29	1.23	1.23	NUM
eurjchem-169	98	30	1.221(2	1.221(2	NUM
eurjchem-169	98	31	)	)	PUNCT
eurjchem-169	98	32	h15‐c14‐c17	h15‐c14‐c17	ADP
eurjchem-169	98	33	109.85	109.85	NUM
eurjchem-169	98	34	111.0(1	111.0(1	NUM
eurjchem-169	98	35	)	)	PUNCT
eurjchem-169	98	36	c14‐h15	c14‐h15	PROPN
eurjchem-169	98	37	1.09	1.09	NUM
eurjchem-169	98	38	0.99(2	0.99(2	NOUN
eurjchem-169	98	39	)	)	PUNCT
eurjchem-169	98	40	h16‐c14‐c17	h16‐c14‐c17	ADP
eurjchem-169	98	41	109.74	109.74	NUM
eurjchem-169	98	42	112.0(1	112.0(1	NUM
eurjchem-169	98	43	)	)	PUNCT
eurjchem-169	98	44	c14‐h16	c14‐h16	PROPN
eurjchem-169	98	45	1.09	1.09	NUM
eurjchem-169	98	46	0.99(2	0.99(2	NOUN
eurjchem-169	98	47	)	)	PUNCT
eurjchem-169	98	48	c14‐c17‐h18	c14‐c17‐h18	NUM
eurjchem-169	98	49	107.78	107.78	NUM
eurjchem-169	98	50	111.0(1	111.0(1	NUM
eurjchem-169	98	51	)	)	PUNCT
eurjchem-169	98	52	c14‐c17	c14‐c17	PROPN
eurjchem-169	98	53	1.53	1.53	NUM
eurjchem-169	98	54	1.510(2	1.510(2	NUM
eurjchem-169	98	55	)	)	PUNCT
eurjchem-169	98	56	c14‐c17‐h19	c14‐c17‐h19	VERB
eurjchem-169	98	57	109.86	109.86	NUM
eurjchem-169	98	58	111.5(1	111.5(1	NUM
eurjchem-169	98	59	)	)	PUNCT
eurjchem-169	98	60	c17‐h18	c17‐h18	PROPN
eurjchem-169	98	61	1.10	1.10	NUM
eurjchem-169	98	62	0.99(2	0.99(2	NOUN
eurjchem-169	98	63	)	)	PUNCT
eurjchem-169	98	64	c14‐c17‐o20	c14‐c17‐o20	NOUN
eurjchem-169	98	65	107.89	107.89	NUM
eurjchem-169	98	66	c17‐h19	c17‐h19	PROPN
eurjchem-169	98	67	1.10	1.10	NUM
eurjchem-169	98	68	0.99(2	0.99(2	NOUN
eurjchem-169	98	69	)	)	PUNCT
eurjchem-169	98	70	h18‐c17‐h19	h18‐c17‐h19	PRON
eurjchem-169	98	71	108.10	108.10	NUM
eurjchem-169	98	72	108.0(1	108.0(1	NUM
eurjchem-169	98	73	)	)	PUNCT
eurjchem-169	98	74	c17‐o20	c17‐o20	NOUN
eurjchem-169	99	1	1.42	1.42	NUM
eurjchem-169	99	2	1.410(2	1.410(2	NUM
eurjchem-169	99	3	)	)	PUNCT
eurjchem-169	99	4	h18‐c17‐o20	h18‐c17‐o20	PROPN
eurjchem-169	99	5	111.74	111.74	NUM
eurjchem-169	99	6	113.0(1	113.0(1	NUM
eurjchem-169	99	7	)	)	PUNCT
eurjchem-169	100	1	o20‐h21	o20‐h21	NOUN
eurjchem-169	100	2	0.96	0.96	NUM
eurjchem-169	100	3	0.84(2	0.84(2	NUM
eurjchem-169	100	4	)	)	PUNCT
eurjchem-169	100	5	h19‐c17‐o20	h19‐c17‐o20	NOUN
eurjchem-169	100	6	111.40	111.40	NUM
eurjchem-169	100	7	107.0(1	107.0(1	NUM
eurjchem-169	100	8	)	)	PUNCT
eurjchem-169	100	9	bond	bond	NOUN
eurjchem-169	100	10	angle	angle	NOUN
eurjchem-169	100	11	(	(	PUNCT
eurjchem-169	100	12	o	o	NOUN
eurjchem-169	100	13	)	)	PUNCT
eurjchem-169	100	14	c17‐o20‐h21	c17‐o20‐h21	NOUN
eurjchem-169	100	15	108.94	108.94	NUM
eurjchem-169	100	16	110.0(1	110.0(1	NUM
eurjchem-169	100	17	)	)	PUNCT
eurjchem-169	100	18	c2‐c1‐n4	c2‐c1‐n4	PROPN
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eurjchem-169	100	20	107.6(1	107.6(1	NUM
eurjchem-169	100	21	)	)	PUNCT
eurjchem-169	100	22	dihedral	dihedral	ADJ
eurjchem-169	100	23	angle	angle	NOUN
eurjchem-169	100	24	(	(	PUNCT
eurjchem-169	100	25	o	o	NOUN
eurjchem-169	100	26	)	)	PUNCT
eurjchem-169	100	27	c2‐c1‐n11	c2‐c1‐n11	PRON
eurjchem-169	101	1	127.10	127.10	NUM
eurjchem-169	101	2	126.9(1	126.9(1	NUM
eurjchem-169	101	3	)	)	PUNCT
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eurjchem-169	101	5	13.45	13.45	NUM
eurjchem-169	101	6	‐3.4(3	‐3.4(3	NUM
eurjchem-169	101	7	)	)	PUNCT
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eurjchem-169	102	5	)	)	PUNCT
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eurjchem-169	102	9	)	)	PUNCT
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eurjchem-169	103	2	c1‐c2‐n6	c1‐c2‐n6	PROPN
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eurjchem-169	103	4	109.1(1	109.1(1	NUM
eurjchem-169	103	5	)	)	PUNCT
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eurjchem-169	103	10	125.0(1	125.0(1	NUM
eurjchem-169	103	11	)	)	PUNCT
eurjchem-169	103	12	c7‐c3‐n4‐c14	c7‐c3‐n4‐c14	NOUN
eurjchem-169	103	13	‐9.47	‐9.47	NUM
eurjchem-169	104	1	n4‐c3‐n6	n4‐c3‐n6	PROPN
eurjchem-169	104	2	112.17	112.17	NUM
eurjchem-169	104	3	111.5(1	111.5(1	NUM
eurjchem-169	104	4	)	)	PUNCT
eurjchem-169	104	5	n4‐c3‐n6‐c2	n4‐c3‐n6‐c2	NOUN
eurjchem-169	104	6	‐1.01	‐1.01	ADJ
eurjchem-169	104	7	n4‐c3‐c7	n4‐c3‐c7	PROPN
eurjchem-169	104	8	123.88	123.88	NUM
eurjchem-169	104	9	124.4(1	124.4(1	NOUN
eurjchem-169	104	10	)	)	PUNCT
eurjchem-169	104	11	c7‐c3‐n6‐c2	c7‐c3‐n6‐c2	PROPN
eurjchem-169	104	12	179.63	179.63	NUM
eurjchem-169	104	13	n6‐c3‐c7	n6‐c3‐c7	PROPN
eurjchem-169	104	14	123.95	123.95	NUM
eurjchem-169	104	15	124.0(1	124.0(1	NUM
eurjchem-169	104	16	)	)	PUNCT
eurjchem-169	104	17	c4‐c3‐c7‐h8	c4‐c3‐c7‐h8	NOUN
eurjchem-169	104	18	‐58.06	‐58.06	ADP
eurjchem-169	104	19	c1‐n4‐c3	c1‐n4‐c3	PROPN
eurjchem-169	104	20	105.15	105.15	NUM
eurjchem-169	104	21	105.5(1	105.5(1	NUM
eurjchem-169	104	22	)	)	PUNCT
eurjchem-169	104	23	c4‐c3‐c7‐h9	c4‐c3‐c7‐h9	NOUN
eurjchem-169	104	24	63.35	63.35	NUM
eurjchem-169	104	25	c1‐n4‐c14	c1‐n4‐c14	PROPN
eurjchem-169	104	26	128.36	128.36	NUM
eurjchem-169	104	27	c1‐n4‐c14‐c17	c1‐n4‐c14‐c17	NOUN
eurjchem-169	104	28	82.85	82.85	NUM
eurjchem-169	104	29	82.6(2	82.6(2	NUM
eurjchem-169	104	30	)	)	PUNCT
eurjchem-169	104	31	c3‐c4‐c14	c3‐c4‐c14	PART
eurjchem-169	105	1	125.60	125.60	NUM
eurjchem-169	105	2	125.5(1	125.5(1	NUM
eurjchem-169	105	3	)	)	PUNCT
eurjchem-169	105	4	n4‐c14‐c17‐o20	n4‐c14‐c17‐o20	PROPN
eurjchem-169	105	5	‐62.75	‐62.75	PROPN
eurjchem-169	105	6	61.2(2	61.2(2	PROPN
eurjchem-169	105	7	)	)	PUNCT
eurjchem-169	105	8	a	a	DET
eurjchem-169	105	9	x‐ray	x‐ray	PROPN
eurjchem-169	105	10	data	datum	NOUN
eurjchem-169	105	11	taken	take	VERB
eurjchem-169	105	12	from	from	ADP
eurjchem-169	105	13	ref	ref	NOUN
eurjchem-169	105	14	.	.	PUNCT
eurjchem-169	106	1	[	[	X
eurjchem-169	106	2	10	10	NUM
eurjchem-169	106	3	]	]	PUNCT
eurjchem-169	106	4	.	.	PUNCT
eurjchem-169	107	1	a	a	DET
eurjchem-169	107	2	useful	useful	ADJ
eurjchem-169	107	3	aspect	aspect	NOUN
eurjchem-169	107	4	of	of	ADP
eurjchem-169	107	5	the	the	DET
eurjchem-169	107	6	nbo	nbo	PROPN
eurjchem-169	107	7	method	method	NOUN
eurjchem-169	107	8	is	be	AUX
eurjchem-169	107	9	that	that	SCONJ
eurjchem-169	107	10	it	it	PRON
eurjchem-169	107	11	gives	give	VERB
eurjchem-169	107	12	information	information	NOUN
eurjchem-169	107	13	about	about	ADP
eurjchem-169	107	14	interactions	interaction	NOUN
eurjchem-169	107	15	in	in	ADP
eurjchem-169	107	16	both	both	CCONJ
eurjchem-169	107	17	filled	fill	VERB
eurjchem-169	107	18	and	and	CCONJ
eurjchem-169	107	19	virtual	virtual	ADJ
eurjchem-169	107	20	orbital	orbital	ADJ
eurjchem-169	107	21	spaces	space	NOUN
eurjchem-169	107	22	that	that	PRON
eurjchem-169	107	23	could	could	AUX
eurjchem-169	107	24	enhance	enhance	VERB
eurjchem-169	107	25	the	the	DET
eurjchem-169	107	26	analysis	analysis	NOUN
eurjchem-169	107	27	of	of	ADP
eurjchem-169	107	28	intra‐	intra‐	PRON
eurjchem-169	107	29	and	and	CCONJ
eurjchem-169	107	30	intermolecular	intermolecular	ADJ
eurjchem-169	107	31	interactions	interaction	NOUN
eurjchem-169	107	32	.	.	PUNCT
eurjchem-169	108	1	the	the	DET
eurjchem-169	108	2	second	second	ADJ
eurjchem-169	108	3	order	order	NOUN
eurjchem-169	108	4	fock	fock	ADJ
eurjchem-169	108	5	matrix	matrix	NOUN
eurjchem-169	108	6	was	be	AUX
eurjchem-169	108	7	carried	carry	VERB
eurjchem-169	108	8	out	out	ADP
eurjchem-169	108	9	to	to	PART
eurjchem-169	108	10	evaluate	evaluate	VERB
eurjchem-169	108	11	the	the	DET
eurjchem-169	108	12	donor	donor	NOUN
eurjchem-169	108	13	–	–	PUNCT
eurjchem-169	108	14	acceptor	acceptor	NOUN
eurjchem-169	108	15	interactions	interaction	NOUN
eurjchem-169	108	16	in	in	ADP
eurjchem-169	108	17	the	the	DET
eurjchem-169	108	18	nbo	nbo	PROPN
eurjchem-169	108	19	analysis	analysis	NOUN
eurjchem-169	108	20	[	[	X
eurjchem-169	108	21	19	19	NUM
eurjchem-169	108	22	]	]	PUNCT
eurjchem-169	108	23	.	.	PUNCT
eurjchem-169	109	1	the	the	DET
eurjchem-169	109	2	interactions	interaction	NOUN
eurjchem-169	109	3	result	result	VERB
eurjchem-169	109	4	is	be	AUX
eurjchem-169	109	5	a	a	DET
eurjchem-169	109	6	loss	loss	NOUN
eurjchem-169	109	7	of	of	ADP
eurjchem-169	109	8	occupancy	occupancy	NOUN
eurjchem-169	109	9	from	from	ADP
eurjchem-169	109	10	the	the	DET
eurjchem-169	109	11	localized	localize	VERB
eurjchem-169	109	12	nbo	nbo	NOUN
eurjchem-169	109	13	of	of	ADP
eurjchem-169	109	14	the	the	DET
eurjchem-169	109	15	idealized	idealize	VERB
eurjchem-169	109	16	lewis	lewis	PROPN
eurjchem-169	109	17	structure	structure	NOUN
eurjchem-169	109	18	into	into	ADP
eurjchem-169	109	19	an	an	DET
eurjchem-169	109	20	empty	empty	ADJ
eurjchem-169	109	21	non‐lewis	non‐lewis	NUM
eurjchem-169	109	22	orbital	orbital	NOUN
eurjchem-169	109	23	.	.	PUNCT
eurjchem-169	110	1	for	for	ADP
eurjchem-169	110	2	each	each	DET
eurjchem-169	110	3	donor	donor	NOUN
eurjchem-169	110	4	(	(	PUNCT
eurjchem-169	110	5	i	i	NOUN
eurjchem-169	110	6	)	)	PUNCT
eurjchem-169	110	7	and	and	CCONJ
eurjchem-169	110	8	acceptor	acceptor	NOUN
eurjchem-169	110	9	(	(	PUNCT
eurjchem-169	110	10	j	j	PROPN
eurjchem-169	110	11	)	)	PUNCT
eurjchem-169	110	12	,	,	PUNCT
eurjchem-169	110	13	the	the	DET
eurjchem-169	110	14	stabilization	stabilization	NOUN
eurjchem-169	110	15	energy	energy	NOUN
eurjchem-169	110	16	e(2	e(2	NOUN
eurjchem-169	110	17	)	)	PUNCT
eurjchem-169	110	18	associated	associate	VERB
eurjchem-169	110	19	with	with	ADP
eurjchem-169	110	20	the	the	DET
eurjchem-169	110	21	delocalization	delocalization	NOUN
eurjchem-169	110	22	i	i	PRON
eurjchem-169	110	23	→	→	SYM
eurjchem-169	110	24	j	j	PROPN
eurjchem-169	110	25	is	be	AUX
eurjchem-169	110	26	estimated	estimate	VERB
eurjchem-169	110	27	as	as	SCONJ
eurjchem-169	110	28	ij	ij	INTJ
eurjchem-169	110	29	jif	jif	PROPN
eurjchem-169	110	30	iij	iij	PROPN
eurjchem-169	110	31	qee	qee	VERB
eurjchem-169	110	32			PROPN
eurjchem-169	110	33			PROPN
eurjchem-169	110	34	2	2	NUM
eurjchem-169	110	35	)	)	PUNCT
eurjchem-169	110	36	,	,	PUNCT
eurjchem-169	110	37	(	(	PUNCT
eurjchem-169	110	38	2	2	NUM
eurjchem-169	110	39	(	(	PUNCT
eurjchem-169	110	40	2	2	NUM
eurjchem-169	110	41	)	)	PUNCT
eurjchem-169	110	42	where	where	SCONJ
eurjchem-169	110	43	qi	qi	PROPN
eurjchem-169	110	44	is	be	AUX
eurjchem-169	110	45	the	the	DET
eurjchem-169	110	46	donor	donor	NOUN
eurjchem-169	110	47	orbital	orbital	ADJ
eurjchem-169	110	48	occupancy	occupancy	NOUN
eurjchem-169	110	49	,	,	PUNCT
eurjchem-169	110	50	εi	εi	NOUN
eurjchem-169	110	51	and	and	CCONJ
eurjchem-169	110	52	εj	εj	NOUN
eurjchem-169	110	53	are	be	AUX
eurjchem-169	110	54	diagonal	diagonal	ADJ
eurjchem-169	110	55	elements	element	NOUN
eurjchem-169	110	56	and	and	CCONJ
eurjchem-169	110	57	f(i	f(i	PROPN
eurjchem-169	110	58	,	,	PUNCT
eurjchem-169	110	59	j	j	NOUN
eurjchem-169	110	60	)	)	PUNCT
eurjchem-169	110	61	is	be	AUX
eurjchem-169	110	62	the	the	DET
eurjchem-169	110	63	off	off	ADJ
eurjchem-169	110	64	diagonal	diagonal	PROPN
eurjchem-169	110	65	nbo	nbo	PROPN
eurjchem-169	110	66	fock	fock	ADJ
eurjchem-169	110	67	matrix	matrix	NOUN
eurjchem-169	110	68	element	element	NOUN
eurjchem-169	110	69	.	.	PUNCT
eurjchem-169	111	1	natural	natural	ADJ
eurjchem-169	111	2	bond	bond	NOUN
eurjchem-169	111	3	orbital	orbital	ADJ
eurjchem-169	111	4	analysis	analysis	NOUN
eurjchem-169	111	5	provides	provide	VERB
eurjchem-169	111	6	an	an	DET
eurjchem-169	111	7	efficient	efficient	ADJ
eurjchem-169	111	8	method	method	NOUN
eurjchem-169	111	9	for	for	ADP
eurjchem-169	111	10	studying	study	VERB
eurjchem-169	111	11	intra‐	intra‐	PRON
eurjchem-169	111	12	and	and	CCONJ
eurjchem-169	111	13	intermolecular	intermolecular	ADJ
eurjchem-169	111	14	bonding	bonding	NOUN
eurjchem-169	111	15	and	and	CCONJ
eurjchem-169	111	16	interaction	interaction	NOUN
eurjchem-169	111	17	among	among	ADP
eurjchem-169	111	18	bonds	bond	NOUN
eurjchem-169	111	19	and	and	CCONJ
eurjchem-169	111	20	also	also	ADV
eurjchem-169	111	21	provides	provide	VERB
eurjchem-169	111	22	a	a	DET
eurjchem-169	111	23	convenient	convenient	ADJ
eurjchem-169	111	24	basis	basis	NOUN
eurjchem-169	111	25	for	for	ADP
eurjchem-169	111	26	investigating	investigate	VERB
eurjchem-169	111	27	charge	charge	NOUN
eurjchem-169	111	28	transfer	transfer	NOUN
eurjchem-169	111	29	or	or	CCONJ
eurjchem-169	111	30	conjugative	conjugative	VERB
eurjchem-169	111	31	interaction	interaction	NOUN
eurjchem-169	111	32	in	in	ADP
eurjchem-169	111	33	molecular	molecular	ADJ
eurjchem-169	111	34	systems	system	NOUN
eurjchem-169	111	35	.	.	PUNCT
eurjchem-169	112	1	some	some	DET
eurjchem-169	112	2	electron	electron	NOUN
eurjchem-169	112	3	donor	donor	NOUN
eurjchem-169	112	4	orbital	orbital	NOUN
eurjchem-169	112	5	,	,	PUNCT
eurjchem-169	112	6	acceptor	acceptor	NOUN
eurjchem-169	112	7	orbital	orbital	NOUN
eurjchem-169	112	8	and	and	CCONJ
eurjchem-169	112	9	the	the	DET
eurjchem-169	112	10	interacting	interact	VERB
eurjchem-169	112	11	stabilization	stabilization	NOUN
eurjchem-169	112	12	energy	energy	NOUN
eurjchem-169	112	13	resulting	result	VERB
eurjchem-169	112	14	from	from	ADP
eurjchem-169	112	15	the	the	DET
eurjchem-169	112	16	second‐order	second‐ord	ADJ
eurjchem-169	112	17	micro‐disturbance	micro‐disturbance	NOUN
eurjchem-169	112	18	theory	theory	NOUN
eurjchem-169	112	19	are	be	AUX
eurjchem-169	112	20	reported	report	VERB
eurjchem-169	112	21	[	[	X
eurjchem-169	112	22	20,21	20,21	NUM
eurjchem-169	112	23	]	]	PUNCT
eurjchem-169	112	24	.	.	PUNCT
eurjchem-169	113	1	the	the	PRON
eurjchem-169	113	2	larger	large	ADJ
eurjchem-169	113	3	the	the	DET
eurjchem-169	113	4	e(2	e(2	NOUN
eurjchem-169	113	5	)	)	PUNCT
eurjchem-169	113	6	value	value	NOUN
eurjchem-169	113	7	,	,	PUNCT
eurjchem-169	113	8	the	the	DET
eurjchem-169	113	9	more	more	ADV
eurjchem-169	113	10	intensive	intensive	ADJ
eurjchem-169	113	11	is	be	AUX
eurjchem-169	113	12	the	the	DET
eurjchem-169	113	13	interaction	interaction	NOUN
eurjchem-169	113	14	between	between	ADP
eurjchem-169	113	15	electron	electron	NOUN
eurjchem-169	113	16	donors	donor	NOUN
eurjchem-169	113	17	and	and	CCONJ
eurjchem-169	113	18	electron	electron	NOUN
eurjchem-169	113	19	acceptors	acceptor	NOUN
eurjchem-169	113	20	,	,	PUNCT
eurjchem-169	113	21	i.e.	i.e.	X
eurjchem-169	113	22	the	the	DET
eurjchem-169	113	23	more	more	ADV
eurjchem-169	113	24	donating	donating	NOUN
eurjchem-169	113	25	tendency	tendency	NOUN
eurjchem-169	113	26	from	from	ADP
eurjchem-169	113	27	electron	electron	NOUN
eurjchem-169	113	28	donors	donor	NOUN
eurjchem-169	113	29	to	to	PART
eurjchem-169	113	30	electron	electron	VERB
eurjchem-169	113	31	acceptors	acceptor	NOUN
eurjchem-169	113	32	the	the	PRON
eurjchem-169	113	33	greater	great	ADJ
eurjchem-169	113	34	the	the	DET
eurjchem-169	113	35	extent	extent	NOUN
eurjchem-169	113	36	of	of	ADP
eurjchem-169	113	37	conjugation	conjugation	NOUN
eurjchem-169	113	38	of	of	ADP
eurjchem-169	113	39	the	the	DET
eurjchem-169	113	40	whole	whole	ADJ
eurjchem-169	113	41	system	system	NOUN
eurjchem-169	113	42	.	.	PUNCT
eurjchem-169	114	1	delocalization	delocalization	NOUN
eurjchem-169	114	2	of	of	ADP
eurjchem-169	114	3	electron	electron	NOUN
eurjchem-169	114	4	density	density	NOUN
eurjchem-169	114	5	between	between	ADP
eurjchem-169	114	6	occupied	occupy	VERB
eurjchem-169	114	7	lewis‐type	lewis‐type	NOUN
eurjchem-169	114	8	(	(	PUNCT
eurjchem-169	114	9	bond	bond	NOUN
eurjchem-169	114	10	or	or	CCONJ
eurjchem-169	114	11	lone	lone	ADJ
eurjchem-169	114	12	pair	pair	NOUN
eurjchem-169	114	13	)	)	PUNCT
eurjchem-169	114	14	nbo	nbo	NOUN
eurjchem-169	114	15	orbitals	orbital	NOUN
eurjchem-169	114	16	and	and	CCONJ
eurjchem-169	114	17	formally	formally	ADV
eurjchem-169	114	18	unoccupied	unoccupied	ADJ
eurjchem-169	114	19	(	(	PUNCT
eurjchem-169	114	20	antibond	antibond	NOUN
eurjchem-169	114	21	or	or	CCONJ
eurjchem-169	114	22	rydgberg	rydgberg	NOUN
eurjchem-169	114	23	)	)	PUNCT
eurjchem-169	114	24	non‐lewis	non‐lewis	NUM
eurjchem-169	114	25	nbo	nbo	PROPN
eurjchem-169	114	26	orbitals	orbital	NOUN
eurjchem-169	114	27	correspond	correspond	VERB
eurjchem-169	114	28	to	to	ADP
eurjchem-169	114	29	a	a	DET
eurjchem-169	114	30	stabilizing	stabilize	VERB
eurjchem-169	114	31	donor	donor	NOUN
eurjchem-169	114	32	–	–	PUNCT
eurjchem-169	114	33	acceptor	acceptor	NOUN
eurjchem-169	114	34	interaction	interaction	NOUN
eurjchem-169	114	35	.	.	PUNCT
eurjchem-169	115	1	nbo	nbo	PROPN
eurjchem-169	115	2	analysis	analysis	NOUN
eurjchem-169	115	3	has	have	AUX
eurjchem-169	115	4	been	be	AUX
eurjchem-169	115	5	performed	perform	VERB
eurjchem-169	115	6	on	on	ADP
eurjchem-169	115	7	the	the	DET
eurjchem-169	115	8	molecule	molecule	NOUN
eurjchem-169	115	9	at	at	ADP
eurjchem-169	115	10	the	the	DET
eurjchem-169	115	11	dft	dft	NOUN
eurjchem-169	115	12	level	level	NOUN
eurjchem-169	115	13	in	in	ADP
eurjchem-169	115	14	order	order	NOUN
eurjchem-169	115	15	to	to	PART
eurjchem-169	115	16	elucidate	elucidate	VERB
eurjchem-169	115	17	the	the	DET
eurjchem-169	115	18	intramolecular	intramolecular	ADJ
eurjchem-169	115	19	,	,	PUNCT
eurjchem-169	115	20	rehybridization	rehybridization	NOUN
eurjchem-169	115	21	and	and	CCONJ
eurjchem-169	115	22	delocalization	delocalization	NOUN
eurjchem-169	115	23	of	of	ADP
eurjchem-169	115	24	electron	electron	NOUN
eurjchem-169	115	25	density	density	NOUN
eurjchem-169	115	26	within	within	ADP
eurjchem-169	115	27	the	the	DET
eurjchem-169	115	28	molecule	molecule	NOUN
eurjchem-169	115	29	.	.	PUNCT
eurjchem-169	116	1	the	the	DET
eurjchem-169	116	2	intramolecular	intramolecular	ADJ
eurjchem-169	116	3	interaction	interaction	NOUN
eurjchem-169	116	4	is	be	AUX
eurjchem-169	116	5	formed	form	VERB
eurjchem-169	116	6	by	by	ADP
eurjchem-169	116	7	the	the	DET
eurjchem-169	116	8	orbital	orbital	ADJ
eurjchem-169	116	9	overlap	overlap	NOUN
eurjchem-169	116	10	between	between	ADP
eurjchem-169	116	11	bonding	bonding	NOUN
eurjchem-169	116	12	(	(	PUNCT
eurjchem-169	116	13	c‐c	c‐c	PROPN
eurjchem-169	116	14	)	)	PUNCT
eurjchem-169	116	15	,	,	PUNCT
eurjchem-169	116	16	(	(	PUNCT
eurjchem-169	116	17	c‐n	c‐n	X
eurjchem-169	116	18	)	)	PUNCT
eurjchem-169	116	19	and	and	CCONJ
eurjchem-169	116	20	(	(	PUNCT
eurjchem-169	116	21	c‐c	c‐c	PROPN
eurjchem-169	116	22	)	)	PUNCT
eurjchem-169	116	23	,	,	PUNCT
eurjchem-169	116	24	(	(	PUNCT
eurjchem-169	116	25	c‐n	c‐n	X
eurjchem-169	116	26	)	)	PUNCT
eurjchem-169	116	27	antibond	antibond	NOUN
eurjchem-169	116	28	orbital	orbital	NOUN
eurjchem-169	116	29	which	which	PRON
eurjchem-169	116	30	results	result	VERB
eurjchem-169	116	31	in	in	ADP
eurjchem-169	116	32	intramolecular	intramolecular	ADJ
eurjchem-169	116	33	charge	charge	NOUN
eurjchem-169	116	34	transfer	transfer	NOUN
eurjchem-169	116	35	(	(	PUNCT
eurjchem-169	116	36	ict	ict	PROPN
eurjchem-169	116	37	)	)	PUNCT
eurjchem-169	116	38	causing	cause	VERB
eurjchem-169	116	39	stabilization	stabilization	NOUN
eurjchem-169	116	40	of	of	ADP
eurjchem-169	116	41	the	the	DET
eurjchem-169	116	42	system	system	NOUN
eurjchem-169	116	43	.	.	PUNCT
eurjchem-169	117	1	these	these	DET
eurjchem-169	117	2	interactions	interaction	NOUN
eurjchem-169	117	3	are	be	AUX
eurjchem-169	117	4	observed	observe	VERB
eurjchem-169	117	5	as	as	ADP
eurjchem-169	117	6	increase	increase	NOUN
eurjchem-169	117	7	in	in	ADP
eurjchem-169	117	8	electron	electron	NOUN
eurjchem-169	117	9	density	density	NOUN
eurjchem-169	117	10	(	(	PUNCT
eurjchem-169	117	11	ed	ed	NOUN
eurjchem-169	117	12	)	)	PUNCT
eurjchem-169	117	13	in	in	ADP
eurjchem-169	117	14	c‐c	c‐c	PROPN
eurjchem-169	117	15	,	,	PUNCT
eurjchem-169	117	16	c‐n	c‐n	VERB
eurjchem-169	117	17	antibonding	antibonde	VERB
eurjchem-169	117	18	orbital	orbital	NOUN
eurjchem-169	117	19	that	that	PRON
eurjchem-169	117	20	weakens	weaken	VERB
eurjchem-169	117	21	the	the	DET
eurjchem-169	117	22	respective	respective	ADJ
eurjchem-169	117	23	bonds	bond	NOUN
eurjchem-169	117	24	.	.	PUNCT
eurjchem-169	118	1	the	the	DET
eurjchem-169	118	2	electron	electron	NOUN
eurjchem-169	118	3	density	density	NOUN
eurjchem-169	118	4	of	of	ADP
eurjchem-169	118	5	five	five	NUM
eurjchem-169	118	6	conjugated	conjugate	VERB
eurjchem-169	118	7	single	single	ADJ
eurjchem-169	118	8	as	as	ADV
eurjchem-169	118	9	well	well	ADV
eurjchem-169	118	10	as	as	ADP
eurjchem-169	118	11	double	double	ADJ
eurjchem-169	118	12	bond	bond	NOUN
eurjchem-169	118	13	of	of	ADP
eurjchem-169	118	14	imidazole	imidazole	NOUN
eurjchem-169	118	15	ring	ring	NOUN
eurjchem-169	118	16	(	(	PUNCT
eurjchem-169	118	17	~1.9	~1.9	PUNCT
eurjchem-169	118	18	e	e	X
eurjchem-169	118	19	)	)	PUNCT
eurjchem-169	118	20	clearly	clearly	ADV
eurjchem-169	118	21	demonstrates	demonstrate	VERB
eurjchem-169	118	22	a	a	DET
eurjchem-169	118	23	strong	strong	ADJ
eurjchem-169	118	24	delocalization	delocalization	NOUN
eurjchem-169	118	25	for	for	ADP
eurjchem-169	118	26	mtd	mtd	NOUN
eurjchem-169	118	27	molecules	molecule	NOUN
eurjchem-169	118	28	.	.	PUNCT
eurjchem-169	119	1	the	the	DET
eurjchem-169	119	2	strong	strong	ADJ
eurjchem-169	119	3	intramolecular	intramolecular	ADJ
eurjchem-169	119	4	hyperconjugative	hyperconjugative	ADJ
eurjchem-169	119	5	interaction	interaction	NOUN
eurjchem-169	119	6	of	of	ADP
eurjchem-169	119	7	the	the	DET
eurjchem-169	119	8	σ	σ	PROPN
eurjchem-169	119	9	and	and	CCONJ
eurjchem-169	119	10	π	π	PROPN
eurjchem-169	119	11	electrons	electron	NOUN
eurjchem-169	119	12	of	of	ADP
eurjchem-169	119	13	c‐c	c‐c	PROPN
eurjchem-169	119	14	and	and	CCONJ
eurjchem-169	119	15	c‐n	c‐n	NOUN
eurjchem-169	119	16	to	to	ADP
eurjchem-169	119	17	the	the	DET
eurjchem-169	119	18	anti	anti	PROPN
eurjchem-169	119	19	c‐c	c‐c	PROPN
eurjchem-169	119	20	,	,	PUNCT
eurjchem-169	119	21	c‐n	c‐n	VERB
eurjchem-169	119	22	bond	bond	NOUN
eurjchem-169	119	23	of	of	ADP
eurjchem-169	119	24	the	the	DET
eurjchem-169	119	25	ring	ring	NOUN
eurjchem-169	119	26	leads	lead	VERB
eurjchem-169	119	27	to	to	ADP
eurjchem-169	119	28	stabilization	stabilization	NOUN
eurjchem-169	119	29	of	of	ADP
eurjchem-169	119	30	some	some	DET
eurjchem-169	119	31	part	part	NOUN
eurjchem-169	119	32	of	of	ADP
eurjchem-169	119	33	the	the	DET
eurjchem-169	119	34	ring	ring	NOUN
eurjchem-169	119	35	as	as	ADP
eurjchem-169	119	36	evident	evident	ADJ
eurjchem-169	119	37	from	from	ADP
eurjchem-169	119	38	table	table	NOUN
eurjchem-169	119	39	2	2	NUM
eurjchem-169	119	40	.	.	PUNCT
eurjchem-169	120	1	the	the	DET
eurjchem-169	120	2	intramolecular	intramolecular	ADJ
eurjchem-169	120	3	hyperconjugative	hyperconjugative	ADJ
eurjchem-169	120	4	interaction	interaction	NOUN
eurjchem-169	120	5	of	of	ADP
eurjchem-169	120	6	the	the	DET
eurjchem-169	120	7	σ	σ	PROPN
eurjchem-169	120	8	(	(	PUNCT
eurjchem-169	120	9	c1‐c2	c1‐c2	NOUN
eurjchem-169	120	10	)	)	PUNCT
eurjchem-169	120	11	distributes	distribute	VERB
eurjchem-169	120	12	to	to	ADP
eurjchem-169	120	13	σ	σ	PROPN
eurjchem-169	120	14	*	*	PROPN
eurjchem-169	120	15	(	(	PUNCT
eurjchem-169	120	16	c1‐n11	c1‐n11	NOUN
eurjchem-169	120	17	)	)	PUNCT
eurjchem-169	120	18	,	,	PUNCT
eurjchem-169	120	19	(	(	PUNCT
eurjchem-169	120	20	n4‐c14	n4‐c14	X
eurjchem-169	120	21	)	)	PUNCT
eurjchem-169	120	22	leading	lead	VERB
eurjchem-169	120	23	to	to	ADP
eurjchem-169	120	24	stabilization	stabilization	NOUN
eurjchem-169	120	25	of	of	ADP
eurjchem-169	120	26	4	4	NUM
eurjchem-169	120	27	kj	kj	PROPN
eurjchem-169	120	28	/	/	SYM
eurjchem-169	120	29	mol	mol	PROPN
eurjchem-169	120	30	.	.	PUNCT
eurjchem-169	121	1	this	this	PRON
eurjchem-169	121	2	enhances	enhance	VERB
eurjchem-169	121	3	further	further	ADJ
eurjchem-169	121	4	conjugation	conjugation	NOUN
eurjchem-169	121	5	with	with	ADP
eurjchem-169	121	6	antibonding	antibonde	VERB
eurjchem-169	121	7	orbital	orbital	NOUN
eurjchem-169	121	8	of	of	ADP
eurjchem-169	121	9	π	π	PROPN
eurjchem-169	121	10	*	*	PROPN
eurjchem-169	121	11	(	(	PUNCT
eurjchem-169	121	12	c3‐n6	c3‐n6	NOUN
eurjchem-169	121	13	)	)	PUNCT
eurjchem-169	121	14	which	which	PRON
eurjchem-169	121	15	leads	lead	VERB
eurjchem-169	121	16	to	to	ADP
eurjchem-169	121	17	strong	strong	ADJ
eurjchem-169	121	18	delocalization	delocalization	NOUN
eurjchem-169	121	19	of	of	ADP
eurjchem-169	121	20	12.61	12.61	NUM
eurjchem-169	121	21	kj	kj	PROPN
eurjchem-169	121	22	/	/	SYM
eurjchem-169	121	23	mol	mol	PROPN
eurjchem-169	121	24	,	,	PUNCT
eurjchem-169	121	25	respectively	respectively	ADV
eurjchem-169	121	26	.	.	PUNCT
eurjchem-169	122	1	the	the	DET
eurjchem-169	122	2	same	same	ADJ
eurjchem-169	122	3	kind	kind	NOUN
eurjchem-169	122	4	of	of	ADP
eurjchem-169	122	5	interaction	interaction	NOUN
eurjchem-169	122	6	is	be	AUX
eurjchem-169	122	7	calculated	calculate	VERB
eurjchem-169	122	8	in	in	ADP
eurjchem-169	122	9	the	the	DET
eurjchem-169	122	10	c3‐n6	c3‐n6	NOUN
eurjchem-169	122	11	,	,	PUNCT
eurjchem-169	122	12	n11‐o12	n11‐o12	PROPN
eurjchem-169	122	13	,	,	PUNCT
eurjchem-169	122	14	and	and	CCONJ
eurjchem-169	122	15	n11‐o13	n11‐o13	PROPN
eurjchem-169	122	16	bond	bond	NOUN
eurjchem-169	122	17	as	as	SCONJ
eurjchem-169	122	18	shown	show	VERB
eurjchem-169	122	19	in	in	ADP
eurjchem-169	122	20	table	table	NOUN
eurjchem-169	122	21	2	2	NUM
eurjchem-169	122	22	.	.	PUNCT
eurjchem-169	123	1	the	the	DET
eurjchem-169	123	2	most	most	ADJ
eurjchem-169	123	3	interaction	interaction	NOUN
eurjchem-169	123	4	energy	energy	NOUN
eurjchem-169	123	5	,	,	PUNCT
eurjchem-169	123	6	related	relate	VERB
eurjchem-169	123	7	to	to	ADP
eurjchem-169	123	8	the	the	DET
eurjchem-169	123	9	resonance	resonance	NOUN
eurjchem-169	123	10	in	in	ADP
eurjchem-169	123	11	the	the	DET
eurjchem-169	123	12	molecule	molecule	NOUN
eurjchem-169	123	13	,	,	PUNCT
eurjchem-169	123	14	is	be	AUX
eurjchem-169	123	15	electron	electron	NOUN
eurjchem-169	123	16	donating	donate	VERB
eurjchem-169	123	17	from	from	ADP
eurjchem-169	123	18	the	the	DET
eurjchem-169	123	19	lp(1)n4	lp(1)n4	NOUN
eurjchem-169	123	20	to	to	ADP
eurjchem-169	123	21	the	the	DET
eurjchem-169	123	22	anti‐bonding	anti‐bonde	VERB
eurjchem-169	123	23	acceptor	acceptor	NOUN
eurjchem-169	123	24	π	π	PROPN
eurjchem-169	123	25	*	*	PROPN
eurjchem-169	123	26	(	(	PUNCT
eurjchem-169	123	27	c1‐c2	c1‐c2	NOUN
eurjchem-169	123	28	)	)	PUNCT
eurjchem-169	123	29	,	,	PUNCT
eurjchem-169	123	30	(	(	PUNCT
eurjchem-169	123	31	c3‐n6	c3‐n6	NOUN
eurjchem-169	123	32	)	)	PUNCT
eurjchem-169	123	33	of	of	ADP
eurjchem-169	123	34	the	the	DET
eurjchem-169	123	35	imidazole	imidazole	NOUN
eurjchem-169	123	36	ring	ring	NOUN
eurjchem-169	123	37	which	which	PRON
eurjchem-169	123	38	leads	lead	VERB
eurjchem-169	123	39	to	to	ADP
eurjchem-169	123	40	moderate	moderate	ADJ
eurjchem-169	123	41	stabilization	stabilization	NOUN
eurjchem-169	123	42	energy	energy	NOUN
eurjchem-169	123	43	of	of	ADP
eurjchem-169	123	44	~	~	PUNCT
eurjchem-169	123	45	40	40	NUM
eurjchem-169	123	46	kj	kj	PROPN
eurjchem-169	123	47	/	/	SYM
eurjchem-169	123	48	mol	mol	PROPN
eurjchem-169	123	49	as	as	SCONJ
eurjchem-169	123	50	shown	show	VERB
eurjchem-169	123	51	in	in	ADP
eurjchem-169	123	52	table	table	NOUN
eurjchem-169	123	53	2	2	NUM
eurjchem-169	123	54	.	.	PUNCT
eurjchem-169	124	1	the	the	DET
eurjchem-169	124	2	σ	σ	PROPN
eurjchem-169	124	3	*	*	PROPN
eurjchem-169	124	4	(	(	PUNCT
eurjchem-169	124	5	n11‐o12	n11‐o12	PROPN
eurjchem-169	124	6	)	)	PUNCT
eurjchem-169	124	7	of	of	ADP
eurjchem-169	124	8	the	the	DET
eurjchem-169	124	9	nbo	nbo	PROPN
eurjchem-169	124	10	conjugated	conjugate	VERB
eurjchem-169	124	11	with	with	ADP
eurjchem-169	124	12	π	π	PROPN
eurjchem-169	124	13	*	*	PROPN
eurjchem-169	124	14	(	(	PUNCT
eurjchem-169	124	15	n11‐o13	n11‐o13	PROPN
eurjchem-169	124	16	)	)	PUNCT
eurjchem-169	124	17	,	,	PUNCT
eurjchem-169	124	18	π	π	PROPN
eurjchem-169	124	19	*	*	PUNCT
eurjchem-169	124	20	(	(	PUNCT
eurjchem-169	124	21	n11‐o12	n11‐o12	PROPN
eurjchem-169	124	22	)	)	PUNCT
eurjchem-169	124	23	resulting	result	VERB
eurjchem-169	124	24	in	in	ADP
eurjchem-169	124	25	a	a	DET
eurjchem-169	124	26	stabilization	stabilization	NOUN
eurjchem-169	124	27	of	of	ADP
eurjchem-169	124	28	69.21	69.21	NUM
eurjchem-169	124	29	and	and	CCONJ
eurjchem-169	124	30	60.85	60.85	NUM
eurjchem-169	124	31	kj	kj	PROPN
eurjchem-169	124	32	/	/	SYM
eurjchem-169	124	33	mol	mol	NOUN
eurjchem-169	124	34	respectively	respectively	ADV
eurjchem-169	124	35	as	as	SCONJ
eurjchem-169	124	36	shown	show	VERB
eurjchem-169	124	37	in	in	ADP
eurjchem-169	124	38	table	table	NOUN
eurjchem-169	124	39	2	2	NUM
eurjchem-169	124	40	.	.	PUNCT
eurjchem-169	125	1	the	the	DET
eurjchem-169	125	2	π	π	PROPN
eurjchem-169	125	3	*	*	PROPN
eurjchem-169	125	4	(	(	PUNCT
eurjchem-169	125	5	n11‐o12	n11‐o12	PROPN
eurjchem-169	125	6	)	)	PUNCT
eurjchem-169	125	7	of	of	ADP
eurjchem-169	125	8	the	the	DET
eurjchem-169	125	9	nbo	nbo	PROPN
eurjchem-169	125	10	orbital	orbital	PROPN
eurjchem-169	125	11	further	further	ADJ
eurjchem-169	125	12	conjugate	conjugate	NOUN
eurjchem-169	125	13	with	with	ADP
eurjchem-169	125	14	π	π	PROPN
eurjchem-169	125	15	*	*	PROPN
eurjchem-169	125	16	(	(	PUNCT
eurjchem-169	125	17	n11‐o13	n11‐o13	PROPN
eurjchem-169	125	18	)	)	PUNCT
eurjchem-169	125	19	resulting	result	VERB
eurjchem-169	125	20	in	in	ADP
eurjchem-169	125	21	an	an	DET
eurjchem-169	125	22	enormous	enormous	ADJ
eurjchem-169	125	23	stabilization	stabilization	NOUN
eurjchem-169	125	24	of	of	ADP
eurjchem-169	125	25	15787.09	15787.09	NUM
eurjchem-169	125	26	kj	kj	PROPN
eurjchem-169	125	27	/	/	SYM
eurjchem-169	125	28	mol	mol	PROPN
eurjchem-169	125	29	,	,	PUNCT
eurjchem-169	125	30	respectively	respectively	ADV
eurjchem-169	125	31	.	.	PUNCT
eurjchem-169	126	1	140	140	NUM
eurjchem-169	126	2	chamundeeswari	chamundeeswari	X
eurjchem-169	126	3	et	et	PROPN
eurjchem-169	126	4	al	al	PROPN
eurjchem-169	126	5	.	.	PUNCT
eurjchem-169	126	6	/	/	SYM
eurjchem-169	126	7	european	european	PROPN
eurjchem-169	126	8	journal	journal	PROPN
eurjchem-169	126	9	of	of	ADP
eurjchem-169	126	10	chemistry	chemistry	NOUN
eurjchem-169	126	11	2	2	NUM
eurjchem-169	126	12	(	(	PUNCT
eurjchem-169	126	13	2	2	NUM
eurjchem-169	126	14	)	)	PUNCT
eurjchem-169	126	15	(	(	PUNCT
eurjchem-169	126	16	2011	2011	NUM
eurjchem-169	126	17	)	)	PUNCT
eurjchem-169	126	18	136‐145	136‐145	PROPN
eurjchem-169	126	19	table	table	NOUN
eurjchem-169	126	20	2	2	NUM
eurjchem-169	126	21	.	.	PUNCT
eurjchem-169	126	22	second	second	ADJ
eurjchem-169	126	23	order	order	NOUN
eurjchem-169	126	24	perturbation	perturbation	NOUN
eurjchem-169	126	25	theory	theory	NOUN
eurjchem-169	126	26	analysis	analysis	NOUN
eurjchem-169	126	27	of	of	ADP
eurjchem-169	126	28	fock	fock	ADJ
eurjchem-169	126	29	matrix	matrix	NOUN
eurjchem-169	126	30	in	in	ADP
eurjchem-169	126	31	nbo	nbo	PROPN
eurjchem-169	126	32	basis	basis	NOUN
eurjchem-169	126	33	for	for	ADP
eurjchem-169	126	34	mtd	mtd	PROPN
eurjchem-169	126	35	.	.	PUNCT
eurjchem-169	127	1	donor	donor	NOUN
eurjchem-169	127	2	(	(	PUNCT
eurjchem-169	127	3	i	i	NOUN
eurjchem-169	127	4	)	)	PUNCT
eurjchem-169	127	5	type	type	NOUN
eurjchem-169	127	6	ed	ed	NOUN
eurjchem-169	127	7	/	/	SYM
eurjchem-169	127	8	e	e	NOUN
eurjchem-169	127	9	acceptor	acceptor	NOUN
eurjchem-169	127	10	(	(	PUNCT
eurjchem-169	127	11	j	j	NOUN
eurjchem-169	127	12	)	)	PUNCT
eurjchem-169	127	13	type	type	NOUN
eurjchem-169	127	14	ed	ed	NOUN
eurjchem-169	127	15	/	/	SYM
eurjchem-169	127	16	e	e	NOUN
eurjchem-169	127	17	e(2)a(kj	e(2)a(kj	PROPN
eurjchem-169	127	18	/	/	SYM
eurjchem-169	127	19	mol	mol	NOUN
eurjchem-169	127	20	)	)	PUNCT
eurjchem-169	127	21	e(j)‐e(i)b(a.u	e(j)‐e(i)b(a.u	NOUN
eurjchem-169	127	22	)	)	PUNCT
eurjchem-169	127	23	f(i	f(i	PROPN
eurjchem-169	127	24	,	,	PUNCT
eurjchem-169	127	25	j)c	j)c	X
eurjchem-169	127	26	(	(	PUNCT
eurjchem-169	127	27	a.u	a.u	PROPN
eurjchem-169	127	28	)	)	PUNCT
eurjchem-169	127	29	c1‐c2	c1‐c2	NOUN
eurjchem-169	127	30	σ	σ	PROPN
eurjchem-169	127	31	1.968	1.968	NUM
eurjchem-169	127	32	c1‐n11	c1‐n11	NOUN
eurjchem-169	127	33	σ	σ	PROPN
eurjchem-169	127	34	*	*	PROPN
eurjchem-169	127	35	0.07	0.07	NUM
eurjchem-169	127	36	2.48	2.48	NUM
eurjchem-169	127	37	0.98	0.98	NUM
eurjchem-169	127	38	0.04	0.04	NUM
eurjchem-169	127	39	n4‐c14	n4‐c14	NOUN
eurjchem-169	127	40	σ	σ	PROPN
eurjchem-169	127	41	*	*	PROPN
eurjchem-169	127	42	0.03	0.03	NUM
eurjchem-169	127	43	4.91	4.91	NUM
eurjchem-169	127	44	1.01	1.01	NUM
eurjchem-169	127	45	0.06	0.06	NUM
eurjchem-169	127	46	π	π	PROPN
eurjchem-169	127	47	1.845	1.845	NUM
eurjchem-169	127	48	c3‐n6	c3‐n6	NOUN
eurjchem-169	127	49	π	π	X
eurjchem-169	127	50	*	*	PUNCT
eurjchem-169	127	51	0.02	0.02	NUM
eurjchem-169	127	52	12.61	12.61	NUM
eurjchem-169	127	53	0.26	0.26	NUM
eurjchem-169	127	54	0.06	0.06	NUM
eurjchem-169	127	55	c1‐n4	c1‐n4	NOUN
eurjchem-169	127	56	σ	σ	PROPN
eurjchem-169	127	57	1.982	1.982	NUM
eurjchem-169	127	58	c3‐n4	c3‐n4	NOUN
eurjchem-169	127	59	σ	σ	PROPN
eurjchem-169	127	60	*	*	PROPN
eurjchem-169	127	61	0.04	0.04	NUM
eurjchem-169	127	62	2.27	2.27	NUM
eurjchem-169	127	63	1.23	1.23	NUM
eurjchem-169	127	64	0.05	0.05	NUM
eurjchem-169	127	65	c3‐c7	c3‐c7	X
eurjchem-169	127	66	σ	σ	X
eurjchem-169	127	67	*	*	PROPN
eurjchem-169	127	68	0.02	0.02	NUM
eurjchem-169	127	69	3.20	3.20	NUM
eurjchem-169	127	70	1.17	1.17	NUM
eurjchem-169	127	71	0.06	0.06	NUM
eurjchem-169	127	72	n4‐c14	n4‐c14	PROPN
eurjchem-169	127	73	σ	σ	PROPN
eurjchem-169	127	74	*	*	PROPN
eurjchem-169	127	75	0.03	0.03	NUM
eurjchem-169	127	76	1.59	1.59	NUM
eurjchem-169	127	77	1.11	1.11	NUM
eurjchem-169	127	78	0.04	0.04	NUM
eurjchem-169	127	79	c2‐h5	c2‐h5	PROPN
eurjchem-169	127	80	σ	σ	PROPN
eurjchem-169	127	81	1.984	1.984	NUM
eurjchem-169	127	82	c1‐n4	c1‐n4	NOUN
eurjchem-169	127	83	σ	σ	X
eurjchem-169	127	84	*	*	PROPN
eurjchem-169	127	85	0.04	0.04	NUM
eurjchem-169	127	86	2.71	2.71	NUM
eurjchem-169	127	87	0.95	0.95	NUM
eurjchem-169	127	88	0.05	0.05	NUM
eurjchem-169	127	89	c2‐n6	c2‐n6	NOUN
eurjchem-169	127	90	σ	σ	PROPN
eurjchem-169	127	91	1.965	1.965	NUM
eurjchem-169	127	92	c1‐n11	c1‐n11	NOUN
eurjchem-169	127	93	σ	σ	PROPN
eurjchem-169	127	94	*	*	PROPN
eurjchem-169	127	95	0.07	0.07	NUM
eurjchem-169	127	96	8.11	8.11	NUM
eurjchem-169	127	97	0.98	0.98	NUM
eurjchem-169	127	98	0.08	0.08	NUM
eurjchem-169	127	99	c3‐c7	c3‐c7	X
eurjchem-169	127	100	σ	σ	X
eurjchem-169	127	101	*	*	PROPN
eurjchem-169	127	102	0.02	0.02	NUM
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eurjchem-169	127	105	0.07	0.07	NUM
eurjchem-169	127	106	c3‐n4	c3‐n4	NOUN
eurjchem-169	127	107	σ	σ	NOUN
eurjchem-169	127	108	*	*	PROPN
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eurjchem-169	127	112	0.05	0.05	NUM
eurjchem-169	127	113	c1‐n11	c1‐n11	NOUN
eurjchem-169	127	114	σ	σ	PROPN
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eurjchem-169	127	119	0.06	0.06	NUM
eurjchem-169	127	120	c3‐n6	c3‐n6	NOUN
eurjchem-169	127	121	σ	σ	X
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eurjchem-169	127	124	σ	σ	PROPN
eurjchem-169	127	125	*	*	PROPN
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eurjchem-169	127	129	0.06	0.06	NUM
eurjchem-169	127	130	π	π	PROPN
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eurjchem-169	127	132	c1‐c2	c1‐c2	NOUN
eurjchem-169	127	133	π	π	PROPN
eurjchem-169	127	134	*	*	PUNCT
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eurjchem-169	128	4	c3‐c7	c3‐c7	NOUN
eurjchem-169	128	5	σ	σ	NUM
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eurjchem-169	128	7	c1‐n4	c1‐n4	NOUN
eurjchem-169	128	8	σ	σ	X
eurjchem-169	128	9	*	*	PROPN
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eurjchem-169	128	13	0.05	0.05	NUM
eurjchem-169	128	14	c7‐h8	c7‐h8	ADP
eurjchem-169	128	15	σ	σ	PROPN
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eurjchem-169	128	17	c3‐n6	c3‐n6	NOUN
eurjchem-169	128	18	σ	σ	X
eurjchem-169	128	19	*	*	PROPN
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eurjchem-169	128	22	0.52	0.52	NUM
eurjchem-169	128	23	0.04	0.04	NUM
eurjchem-169	128	24	c7‐h9	c7‐h9	NOUN
eurjchem-169	128	25	σ	σ	PROPN
eurjchem-169	128	26	1.979	1.979	NUM
eurjchem-169	128	27	c3‐n6	c3‐n6	NOUN
eurjchem-169	128	28	σ	σ	X
eurjchem-169	128	29	*	*	PROPN
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eurjchem-169	128	34	c7‐h10	c7‐h10	PROPN
eurjchem-169	128	35	σ	σ	PROPN
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eurjchem-169	128	37	c3‐n4	c3‐n4	NOUN
eurjchem-169	128	38	σ	σ	NOUN
eurjchem-169	128	39	*	*	PROPN
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eurjchem-169	128	43	0.07	0.07	NUM
eurjchem-169	128	44	n11‐o12	n11‐o12	PROPN
eurjchem-169	128	45	σ	σ	NUM
eurjchem-169	128	46	1.699	1.699	NUM
eurjchem-169	128	47	n11‐o12	n11‐o12	PROPN
eurjchem-169	128	48	σ	σ	PROPN
eurjchem-169	128	49	*	*	PROPN
eurjchem-169	128	50	0.14	0.14	NUM
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eurjchem-169	128	52	0.90	0.90	NUM
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eurjchem-169	128	54	n11‐o12	n11‐o12	PROPN
eurjchem-169	128	55	π	π	PROPN
eurjchem-169	128	56	*	*	PUNCT
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eurjchem-169	128	61	n11‐o13	n11‐o13	PROPN
eurjchem-169	128	62	σ	σ	X
eurjchem-169	128	63	*	*	PROPN
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eurjchem-169	128	67	0.14	0.14	NUM
eurjchem-169	129	1	n11‐o13	n11‐o13	PROPN
eurjchem-169	129	2	π	π	X
eurjchem-169	129	3	*	*	PUNCT
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eurjchem-169	129	8	n11‐o12	n11‐o12	PROPN
eurjchem-169	129	9	σ	σ	PROPN
eurjchem-169	129	10	*	*	PROPN
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eurjchem-169	129	12	79.23	79.23	NUM
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eurjchem-169	129	14	0.19	0.19	NUM
eurjchem-169	130	1	n11‐o12	n11‐o12	PROPN
eurjchem-169	130	2	π	π	X
eurjchem-169	130	3	*	*	PUNCT
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eurjchem-169	130	8	n11‐o13	n11‐o13	PROPN
eurjchem-169	130	9	σ	σ	X
eurjchem-169	130	10	*	*	PROPN
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eurjchem-169	130	12	50.42	50.42	NUM
eurjchem-169	130	13	0.50	0.50	NUM
eurjchem-169	130	14	0.15	0.15	NUM
eurjchem-169	131	1	n11‐o13	n11‐o13	PROPN
eurjchem-169	132	1	π	π	X
eurjchem-169	132	2	*	*	PUNCT
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eurjchem-169	132	7	n11‐o13	n11‐o13	PROPN
eurjchem-169	132	8	σ	σ	PROPN
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eurjchem-169	132	11	σ	σ	PROPN
eurjchem-169	132	12	*	*	PROPN
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eurjchem-169	132	17	n11‐o12	n11‐o12	PROPN
eurjchem-169	132	18	π	π	X
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eurjchem-169	132	24	n11‐o13	n11‐o13	PROPN
eurjchem-169	132	25	σ	σ	X
eurjchem-169	132	26	*	*	PROPN
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eurjchem-169	132	30	0.29	0.29	NUM
eurjchem-169	132	31	n11‐o12	n11‐o12	PROPN
eurjchem-169	132	32	σ	σ	PROPN
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eurjchem-169	132	38	n11‐o12	n11‐o12	PROPN
eurjchem-169	132	39	π	π	PROPN
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eurjchem-169	132	45	n11‐o13	n11‐o13	PROPN
eurjchem-169	132	46	σ	σ	X
eurjchem-169	132	47	*	*	PROPN
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eurjchem-169	133	1	n11‐o13	n11‐o13	PROPN
eurjchem-169	134	1	π	π	X
eurjchem-169	134	2	*	*	PUNCT
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eurjchem-169	134	4	123.71	123.71	NUM
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eurjchem-169	134	8	lp(1	lp(1	PROPN
eurjchem-169	134	9	)	)	PUNCT
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eurjchem-169	134	12	π	π	PROPN
eurjchem-169	134	13	*	*	PUNCT
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eurjchem-169	134	16	0.28	0.28	NUM
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eurjchem-169	134	19	π	π	X
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eurjchem-169	134	25	c3‐n6	c3‐n6	NOUN
eurjchem-169	134	26	π	π	X
eurjchem-169	134	27	*	*	PUNCT
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eurjchem-169	134	30	π	π	X
eurjchem-169	134	31	*	*	PUNCT
eurjchem-169	134	32	0.02	0.02	NUM
eurjchem-169	134	33	65.73	65.73	NUM
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eurjchem-169	134	36	n11‐o12	n11‐o12	PROPN
eurjchem-169	134	37	π	π	NOUN
eurjchem-169	134	38	*	*	PUNCT
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eurjchem-169	134	41	π	π	X
eurjchem-169	134	42	*	*	PUNCT
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eurjchem-169	134	44	69.21	69.21	NUM
eurjchem-169	134	45	0.35	0.35	NUM
eurjchem-169	134	46	0.28	0.28	NUM
eurjchem-169	135	1	n11‐o13	n11‐o13	PROPN
eurjchem-169	135	2	π	π	X
eurjchem-169	135	3	*	*	PUNCT
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eurjchem-169	135	5	15787.09	15787.09	NUM
eurjchem-169	135	6	0.01	0.01	NUM
eurjchem-169	135	7	0.65	0.65	NUM
eurjchem-169	135	8	σ	σ	PROPN
eurjchem-169	135	9	*	*	PUNCT
eurjchem-169	135	10	n11‐o12	n11‐o12	PROPN
eurjchem-169	135	11	π	π	PROPN
eurjchem-169	135	12	*	*	PUNCT
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eurjchem-169	135	14	60.85	60.85	NUM
eurjchem-169	135	15	0.35	0.35	NUM
eurjchem-169	135	16	0.26	0.26	NUM
eurjchem-169	135	17	a	a	DET
eurjchem-169	135	18	e(2	e(2	NOUN
eurjchem-169	135	19	)	)	PUNCT
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eurjchem-169	135	23	hyper	hyper	ADJ
eurjchem-169	135	24	conjugative	conjugative	NOUN
eurjchem-169	135	25	interaction	interaction	NOUN
eurjchem-169	135	26	(	(	PUNCT
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eurjchem-169	135	28	energy	energy	NOUN
eurjchem-169	135	29	)	)	PUNCT
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eurjchem-169	135	33	difference	difference	NOUN
eurjchem-169	135	34	between	between	ADP
eurjchem-169	135	35	donor	donor	NOUN
eurjchem-169	135	36	and	and	CCONJ
eurjchem-169	135	37	acceptor	acceptor	NOUN
eurjchem-169	135	38	i	i	PRON
eurjchem-169	135	39	and	and	CCONJ
eurjchem-169	135	40	j	j	PROPN
eurjchem-169	135	41	nbo	nbo	PROPN
eurjchem-169	135	42	orbitals	orbital	NOUN
eurjchem-169	135	43	;	;	PUNCT
eurjchem-169	135	44	c	c	PROPN
eurjchem-169	135	45	f(i	f(i	PROPN
eurjchem-169	135	46	,	,	PUNCT
eurjchem-169	135	47	j	j	PROPN
eurjchem-169	135	48	)	)	PUNCT
eurjchem-169	135	49	is	be	AUX
eurjchem-169	135	50	the	the	DET
eurjchem-169	135	51	fock	fock	ADJ
eurjchem-169	135	52	matrix	matrix	NOUN
eurjchem-169	135	53	element	element	NOUN
eurjchem-169	135	54	between	between	ADP
eurjchem-169	135	55	i	i	PROPN
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eurjchem-169	135	57	j	j	PROPN
eurjchem-169	135	58	nbo	nbo	PROPN
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eurjchem-169	136	1	3.4	3.4	NUM
eurjchem-169	136	2	.	.	PUNCT
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eurjchem-169	137	3	we	we	PRON
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eurjchem-169	137	5	a	a	DET
eurjchem-169	137	6	frequency	frequency	NOUN
eurjchem-169	137	7	calculation	calculation	NOUN
eurjchem-169	137	8	analysis	analysis	NOUN
eurjchem-169	137	9	and	and	CCONJ
eurjchem-169	137	10	also	also	ADV
eurjchem-169	137	11	recorded	record	VERB
eurjchem-169	137	12	ft‐ir	ft‐ir	NOUN
eurjchem-169	137	13	and	and	CCONJ
eurjchem-169	137	14	ft‐raman	ft‐raman	PROPN
eurjchem-169	137	15	spectra	spectra	PROPN
eurjchem-169	137	16	based	base	VERB
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eurjchem-169	137	18	the	the	DET
eurjchem-169	137	19	theoretically	theoretically	ADV
eurjchem-169	137	20	predicted	predict	VERB
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eurjchem-169	137	22	by	by	ADP
eurjchem-169	137	23	dft	dft	PROPN
eurjchem-169	137	24	(	(	PUNCT
eurjchem-169	137	25	b3lyp	b3lyp	NOUN
eurjchem-169	137	26	)	)	PUNCT
eurjchem-169	137	27	method	method	NOUN
eurjchem-169	137	28	which	which	PRON
eurjchem-169	137	29	have	have	AUX
eurjchem-169	137	30	been	be	AUX
eurjchem-169	137	31	collected	collect	VERB
eurjchem-169	137	32	in	in	ADP
eurjchem-169	137	33	table	table	NOUN
eurjchem-169	137	34	3	3	NUM
eurjchem-169	137	35	,	,	PUNCT
eurjchem-169	137	36	in	in	ADP
eurjchem-169	137	37	order	order	NOUN
eurjchem-169	137	38	to	to	PART
eurjchem-169	137	39	obtain	obtain	VERB
eurjchem-169	137	40	the	the	DET
eurjchem-169	137	41	spectroscopic	spectroscopic	ADJ
eurjchem-169	137	42	signature	signature	NOUN
eurjchem-169	137	43	of	of	ADP
eurjchem-169	137	44	the	the	DET
eurjchem-169	137	45	mtd	mtd	PROPN
eurjchem-169	137	46	molecule	molecule	NOUN
eurjchem-169	137	47	.	.	PUNCT
eurjchem-169	138	1	none	none	NOUN
eurjchem-169	138	2	of	of	ADP
eurjchem-169	138	3	the	the	DET
eurjchem-169	138	4	predicted	predict	VERB
eurjchem-169	138	5	vibrational	vibrational	ADJ
eurjchem-169	138	6	spectra	spectra	NOUN
eurjchem-169	138	7	has	have	VERB
eurjchem-169	138	8	any	any	DET
eurjchem-169	138	9	imaginary	imaginary	ADJ
eurjchem-169	138	10	frequency	frequency	NOUN
eurjchem-169	138	11	,	,	PUNCT
eurjchem-169	138	12	implying	imply	VERB
eurjchem-169	138	13	that	that	SCONJ
eurjchem-169	138	14	the	the	DET
eurjchem-169	138	15	optimized	optimize	VERB
eurjchem-169	138	16	geometry	geometry	NOUN
eurjchem-169	138	17	is	be	AUX
eurjchem-169	138	18	located	locate	VERB
eurjchem-169	138	19	at	at	ADP
eurjchem-169	138	20	the	the	DET
eurjchem-169	138	21	minimum	minimum	NOUN
eurjchem-169	138	22	on	on	ADP
eurjchem-169	138	23	the	the	DET
eurjchem-169	138	24	potential	potential	ADJ
eurjchem-169	138	25	energy	energy	NOUN
eurjchem-169	138	26	surface	surface	NOUN
eurjchem-169	138	27	.	.	PUNCT
eurjchem-169	139	1	we	we	PRON
eurjchem-169	139	2	know	know	VERB
eurjchem-169	139	3	that	that	SCONJ
eurjchem-169	139	4	ab	ab	PROPN
eurjchem-169	139	5	inito	inito	PROPN
eurjchem-169	139	6	hf	hf	PROPN
eurjchem-169	139	7	and	and	CCONJ
eurjchem-169	139	8	dft	dft	PROPN
eurjchem-169	139	9	potentials	potential	NOUN
eurjchem-169	139	10	systematically	systematically	ADV
eurjchem-169	139	11	overestimate	overestimate	VERB
eurjchem-169	139	12	the	the	DET
eurjchem-169	139	13	vibrational	vibrational	ADJ
eurjchem-169	139	14	wavenumbers	wavenumber	NOUN
eurjchem-169	139	15	.	.	PUNCT
eurjchem-169	140	1	these	these	DET
eurjchem-169	140	2	discrepancies	discrepancy	NOUN
eurjchem-169	140	3	are	be	AUX
eurjchem-169	140	4	corrected	correct	VERB
eurjchem-169	140	5	either	either	CCONJ
eurjchem-169	140	6	by	by	ADP
eurjchem-169	140	7	computing	compute	VERB
eurjchem-169	140	8	anharmonic	anharmonic	ADJ
eurjchem-169	140	9	corrections	correction	NOUN
eurjchem-169	140	10	explicitly	explicitly	ADV
eurjchem-169	140	11	or	or	CCONJ
eurjchem-169	140	12	by	by	ADP
eurjchem-169	140	13	introducing	introduce	VERB
eurjchem-169	140	14	scaled	scale	VERB
eurjchem-169	140	15	field	field	NOUN
eurjchem-169	141	1	[	[	X
eurjchem-169	141	2	22	22	NUM
eurjchem-169	141	3	]	]	PUNCT
eurjchem-169	141	4	or	or	CCONJ
eurjchem-169	141	5	directly	directly	ADV
eurjchem-169	141	6	scaling	scale	VERB
eurjchem-169	141	7	the	the	DET
eurjchem-169	141	8	calculated	calculate	VERB
eurjchem-169	141	9	wavenumber	wavenumber	NOUN
eurjchem-169	141	10	with	with	ADP
eurjchem-169	141	11	the	the	DET
eurjchem-169	141	12	proper	proper	ADJ
eurjchem-169	141	13	scale	scale	NOUN
eurjchem-169	141	14	factor	factor	NOUN
eurjchem-169	142	1	[	[	X
eurjchem-169	142	2	23	23	NUM
eurjchem-169	142	3	]	]	PUNCT
eurjchem-169	142	4	.	.	PUNCT
eurjchem-169	143	1	in	in	ADP
eurjchem-169	143	2	the	the	DET
eurjchem-169	143	3	study	study	NOUN
eurjchem-169	143	4	,	,	PUNCT
eurjchem-169	143	5	we	we	PRON
eurjchem-169	143	6	have	have	AUX
eurjchem-169	143	7	used	use	VERB
eurjchem-169	143	8	scaling	scale	VERB
eurjchem-169	143	9	factor	factor	NOUN
eurjchem-169	143	10	of	of	ADP
eurjchem-169	143	11	0.967	0.967	NUM
eurjchem-169	143	12	for	for	ADP
eurjchem-169	143	13	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-169	143	14	,	,	PUNCT
eurjchem-169	143	15	p	p	NOUN
eurjchem-169	143	16	)	)	PUNCT
eurjchem-169	143	17	method	method	NOUN
eurjchem-169	143	18	.	.	PUNCT
eurjchem-169	144	1	after	after	ADP
eurjchem-169	144	2	scaling	scale	VERB
eurjchem-169	144	3	with	with	ADP
eurjchem-169	144	4	the	the	DET
eurjchem-169	144	5	scaling	scale	VERB
eurjchem-169	144	6	factor	factor	NOUN
eurjchem-169	144	7	,	,	PUNCT
eurjchem-169	144	8	the	the	DET
eurjchem-169	144	9	deviation	deviation	NOUN
eurjchem-169	144	10	from	from	ADP
eurjchem-169	144	11	the	the	DET
eurjchem-169	144	12	experimental	experimental	NOUN
eurjchem-169	144	13	is	be	AUX
eurjchem-169	144	14	less	less	ADJ
eurjchem-169	144	15	than	than	ADP
eurjchem-169	144	16	10	10	NUM
eurjchem-169	144	17	cm‐1	cm‐1	NOUN
eurjchem-169	144	18	with	with	ADP
eurjchem-169	144	19	few	few	ADJ
eurjchem-169	144	20	exceptions	exception	NOUN
eurjchem-169	144	21	.	.	PUNCT
eurjchem-169	145	1	as	as	ADP
eurjchem-169	145	2	per	per	ADP
eurjchem-169	145	3	the	the	DET
eurjchem-169	145	4	theoretical	theoretical	ADJ
eurjchem-169	145	5	calculations	calculation	NOUN
eurjchem-169	145	6	,	,	PUNCT
eurjchem-169	145	7	studied	study	VERB
eurjchem-169	145	8	mtd	mtd	PROPN
eurjchem-169	145	9	has	have	AUX
eurjchem-169	145	10	assumed	assume	VERB
eurjchem-169	145	11	to	to	PART
eurjchem-169	145	12	possess	possess	VERB
eurjchem-169	145	13	a	a	DET
eurjchem-169	145	14	planar	planar	ADJ
eurjchem-169	145	15	structure	structure	NOUN
eurjchem-169	145	16	of	of	ADP
eurjchem-169	145	17	cs	cs	PROPN
eurjchem-169	145	18	point	point	PROPN
eurjchem-169	145	19	group	group	NOUN
eurjchem-169	145	20	symmetry	symmetry	NOUN
eurjchem-169	145	21	.	.	PUNCT
eurjchem-169	146	1	on	on	ADP
eurjchem-169	146	2	the	the	DET
eurjchem-169	146	3	basis	basis	NOUN
eurjchem-169	146	4	of	of	ADP
eurjchem-169	146	5	cs	cs	PROPN
eurjchem-169	146	6	symmetry	symmetry	NOUN
eurjchem-169	146	7	the	the	DET
eurjchem-169	146	8	57	57	NUM
eurjchem-169	146	9	fundamental	fundamental	ADJ
eurjchem-169	146	10	vibrations	vibration	NOUN
eurjchem-169	146	11	of	of	ADP
eurjchem-169	146	12	mtd	mtd	PROPN
eurjchem-169	146	13	can	can	AUX
eurjchem-169	146	14	be	be	AUX
eurjchem-169	146	15	distributed	distribute	VERB
eurjchem-169	146	16	as	as	ADP
eurjchem-169	146	17	39	39	NUM
eurjchem-169	146	18	a	a	PRON
eurjchem-169	146	19	’	'	PUNCT
eurjchem-169	146	20	+	+	PROPN
eurjchem-169	146	21	18	18	NUM
eurjchem-169	146	22	a	a	DET
eurjchem-169	146	23	’’	’’	NOUN
eurjchem-169	146	24	.	.	PUNCT
eurjchem-169	147	1	all	all	DET
eurjchem-169	147	2	the	the	DET
eurjchem-169	147	3	vibrations	vibration	NOUN
eurjchem-169	147	4	are	be	AUX
eurjchem-169	147	5	active	active	ADJ
eurjchem-169	147	6	in	in	ADP
eurjchem-169	147	7	both	both	CCONJ
eurjchem-169	147	8	ir	ir	PROPN
eurjchem-169	147	9	and	and	CCONJ
eurjchem-169	147	10	raman	raman	NOUN
eurjchem-169	147	11	.	.	PUNCT
eurjchem-169	148	1	3.4.1	3.4.1	X
eurjchem-169	148	2	.	.	PUNCT
eurjchem-169	149	1	o‐h	o‐h	ADJ
eurjchem-169	149	2	vibrations	vibration	NOUN
eurjchem-169	149	3	the	the	DET
eurjchem-169	149	4	o‐h	o‐h	PROPN
eurjchem-169	149	5	group	group	NOUN
eurjchem-169	149	6	gives	give	VERB
eurjchem-169	149	7	rise	rise	NOUN
eurjchem-169	149	8	to	to	ADP
eurjchem-169	149	9	three	three	NUM
eurjchem-169	149	10	vibrations	vibration	NOUN
eurjchem-169	149	11	namely	namely	ADV
eurjchem-169	149	12	stretching	stretch	VERB
eurjchem-169	149	13	,	,	PUNCT
eurjchem-169	149	14	in‐plane	in‐plane	ADJ
eurjchem-169	149	15	and	and	CCONJ
eurjchem-169	149	16	out‐of	out‐of	ADV
eurjchem-169	149	17	plane	plane	NOUN
eurjchem-169	149	18	bending	bend	VERB
eurjchem-169	149	19	vibrations	vibration	NOUN
eurjchem-169	149	20	.	.	PUNCT
eurjchem-169	150	1	the	the	DET
eurjchem-169	150	2	o‐	o‐	PROPN
eurjchem-169	150	3	h	h	PROPN
eurjchem-169	150	4	group	group	NOUN
eurjchem-169	150	5	vibrations	vibration	NOUN
eurjchem-169	150	6	are	be	AUX
eurjchem-169	150	7	likely	likely	ADJ
eurjchem-169	150	8	to	to	PART
eurjchem-169	150	9	be	be	AUX
eurjchem-169	150	10	the	the	DET
eurjchem-169	150	11	most	most	ADV
eurjchem-169	150	12	sensitive	sensitive	ADJ
eurjchem-169	150	13	to	to	ADP
eurjchem-169	150	14	the	the	DET
eurjchem-169	150	15	environment	environment	NOUN
eurjchem-169	150	16	,	,	PUNCT
eurjchem-169	150	17	so	so	ADV
eurjchem-169	150	18	they	they	PRON
eurjchem-169	150	19	show	show	VERB
eurjchem-169	150	20	pronounced	pronounce	VERB
eurjchem-169	150	21	shifts	shift	NOUN
eurjchem-169	150	22	in	in	ADP
eurjchem-169	150	23	the	the	DET
eurjchem-169	150	24	spectra	spectra	NOUN
eurjchem-169	150	25	of	of	ADP
eurjchem-169	150	26	the	the	DET
eurjchem-169	150	27	hydrogen	hydrogen	NOUN
eurjchem-169	150	28	bonded	bond	VERB
eurjchem-169	150	29	species	specie	NOUN
eurjchem-169	150	30	.	.	PUNCT
eurjchem-169	151	1	the	the	DET
eurjchem-169	151	2	hydroxyl	hydroxyl	NOUN
eurjchem-169	151	3	stretching	stretch	VERB
eurjchem-169	151	4	vibrations	vibration	NOUN
eurjchem-169	151	5	are	be	AUX
eurjchem-169	151	6	generally	generally	ADV
eurjchem-169	151	7	[	[	X
eurjchem-169	151	8	24	24	NUM
eurjchem-169	151	9	]	]	PUNCT
eurjchem-169	151	10	observed	observe	VERB
eurjchem-169	151	11	in	in	ADP
eurjchem-169	151	12	the	the	DET
eurjchem-169	151	13	region	region	NOUN
eurjchem-169	151	14	around	around	ADP
eurjchem-169	151	15	3500	3500	NUM
eurjchem-169	151	16	cm‐1	cm‐1	NOUN
eurjchem-169	151	17	.	.	PUNCT
eurjchem-169	152	1	in	in	ADP
eurjchem-169	152	2	the	the	DET
eurjchem-169	152	3	case	case	NOUN
eurjchem-169	152	4	of	of	ADP
eurjchem-169	152	5	the	the	DET
eurjchem-169	152	6	un‐substituted	un‐substituted	ADJ
eurjchem-169	152	7	phenols	phenol	NOUN
eurjchem-169	152	8	it	it	PRON
eurjchem-169	152	9	has	have	AUX
eurjchem-169	152	10	been	be	AUX
eurjchem-169	152	11	shown	show	VERB
eurjchem-169	152	12	that	that	SCONJ
eurjchem-169	152	13	the	the	DET
eurjchem-169	152	14	frequency	frequency	NOUN
eurjchem-169	152	15	of	of	ADP
eurjchem-169	152	16	o‐h	o‐h	NOUN
eurjchem-169	152	17	stretching	stretching	NOUN
eurjchem-169	152	18	vibration	vibration	NOUN
eurjchem-169	152	19	in	in	ADP
eurjchem-169	152	20	the	the	DET
eurjchem-169	152	21	gas	gas	NOUN
eurjchem-169	152	22	phase	phase	NOUN
eurjchem-169	152	23	is	be	AUX
eurjchem-169	152	24	3657	3657	NUM
eurjchem-169	152	25	cm‐1	cm‐1	NOUN
eurjchem-169	152	26	.	.	PUNCT
eurjchem-169	153	1	bands	band	NOUN
eurjchem-169	153	2	due	due	ADP
eurjchem-169	153	3	to	to	ADP
eurjchem-169	153	4	the	the	DET
eurjchem-169	153	5	o‐h	o‐h	PROPN
eurjchem-169	153	6	stretching	stretching	NOUN
eurjchem-169	153	7	are	be	AUX
eurjchem-169	153	8	of	of	ADP
eurjchem-169	153	9	medium	medium	NOUN
eurjchem-169	153	10	to	to	ADP
eurjchem-169	153	11	strong	strong	ADJ
eurjchem-169	153	12	intensity	intensity	NOUN
eurjchem-169	153	13	in	in	ADP
eurjchem-169	153	14	the	the	DET
eurjchem-169	153	15	infrared	infrared	ADJ
eurjchem-169	153	16	spectrum	spectrum	NOUN
eurjchem-169	153	17	,	,	PUNCT
eurjchem-169	153	18	although	although	SCONJ
eurjchem-169	153	19	it	it	PRON
eurjchem-169	153	20	may	may	AUX
eurjchem-169	153	21	be	be	AUX
eurjchem-169	153	22	broad	broad	ADJ
eurjchem-169	153	23	.	.	PUNCT
eurjchem-169	154	1	in	in	ADP
eurjchem-169	154	2	raman	raman	ADJ
eurjchem-169	154	3	spectra	spectra	NOUN
eurjchem-169	154	4	the	the	DET
eurjchem-169	154	5	band	band	NOUN
eurjchem-169	154	6	is	be	AUX
eurjchem-169	154	7	generally	generally	ADV
eurjchem-169	154	8	weak	weak	ADJ
eurjchem-169	154	9	.	.	PUNCT
eurjchem-169	155	1	unassociated	unassociated	ADJ
eurjchem-169	155	2	hydroxyl	hydroxyl	NOUN
eurjchem-169	155	3	groups	group	NOUN
eurjchem-169	155	4	absorb	absorb	VERB
eurjchem-169	155	5	strongly	strongly	ADV
eurjchem-169	155	6	in	in	ADP
eurjchem-169	155	7	the	the	DET
eurjchem-169	155	8	region	region	NOUN
eurjchem-169	155	9	3670‐3580	3670‐3580	NUM
eurjchem-169	155	10	cm‐1	cm‐1	NOUN
eurjchem-169	155	11	.	.	PUNCT
eurjchem-169	156	1	the	the	DET
eurjchem-169	156	2	band	band	NOUN
eurjchem-169	156	3	due	due	ADP
eurjchem-169	156	4	to	to	ADP
eurjchem-169	156	5	the	the	DET
eurjchem-169	156	6	free	free	ADJ
eurjchem-169	156	7	hydroxyl	hydroxyl	NOUN
eurjchem-169	156	8	group	group	NOUN
eurjchem-169	156	9	is	be	AUX
eurjchem-169	156	10	sharp	sharp	ADJ
eurjchem-169	156	11	and	and	CCONJ
eurjchem-169	156	12	it	it	PRON
eurjchem-169	156	13	is	be	AUX
eurjchem-169	156	14	having	have	VERB
eurjchem-169	156	15	strong	strong	ADJ
eurjchem-169	156	16	intensity	intensity	NOUN
eurjchem-169	156	17	.	.	PUNCT
eurjchem-169	157	1	for	for	ADP
eurjchem-169	157	2	solid	solid	ADJ
eurjchem-169	157	3	,	,	PUNCT
eurjchem-169	157	4	liquids	liquid	NOUN
eurjchem-169	157	5	and	and	CCONJ
eurjchem-169	157	6	concentrated	concentrated	ADJ
eurjchem-169	157	7	solutions	solution	NOUN
eurjchem-169	157	8	,	,	PUNCT
eurjchem-169	157	9	a	a	DET
eurjchem-169	157	10	broad	broad	ADJ
eurjchem-169	157	11	band	band	NOUN
eurjchem-169	157	12	of	of	ADP
eurjchem-169	157	13	less	less	ADJ
eurjchem-169	157	14	intensity	intensity	NOUN
eurjchem-169	157	15	is	be	AUX
eurjchem-169	157	16	normally	normally	ADV
eurjchem-169	157	17	observed	observe	VERB
eurjchem-169	157	18	[	[	X
eurjchem-169	157	19	25,26	25,26	NUM
eurjchem-169	157	20	]	]	X
eurjchem-169	157	21	.	.	PUNCT
eurjchem-169	158	1	in	in	ADP
eurjchem-169	158	2	our	our	PRON
eurjchem-169	158	3	present	present	ADJ
eurjchem-169	158	4	study	study	NOUN
eurjchem-169	158	5	the	the	DET
eurjchem-169	158	6	medium	medium	ADJ
eurjchem-169	158	7	band	band	NOUN
eurjchem-169	158	8	observed	observe	VERB
eurjchem-169	158	9	in	in	ADP
eurjchem-169	158	10	ft‐ir	ft‐ir	NOUN
eurjchem-169	158	11	(	(	PUNCT
eurjchem-169	158	12	solid	solid	ADJ
eurjchem-169	158	13	)	)	PUNCT
eurjchem-169	158	14	at	at	ADP
eurjchem-169	158	15	3219	3219	NUM
eurjchem-169	158	16	cm‐1	cm‐1	NOUN
eurjchem-169	158	17	is	be	AUX
eurjchem-169	158	18	assigned	assign	VERB
eurjchem-169	158	19	to	to	ADP
eurjchem-169	158	20	o‐h	o‐h	PRON
eurjchem-169	158	21	stretching	stretching	NOUN
eurjchem-169	158	22	vibrations	vibration	NOUN
eurjchem-169	158	23	.	.	PUNCT
eurjchem-169	159	1	the	the	DET
eurjchem-169	159	2	spectrum	spectrum	NOUN
eurjchem-169	159	3	of	of	ADP
eurjchem-169	159	4	dilute	dilute	NOUN
eurjchem-169	159	5	solution	solution	NOUN
eurjchem-169	159	6	(	(	PUNCT
eurjchem-169	159	7	chloroform	chloroform	NOUN
eurjchem-169	159	8	)	)	PUNCT
eurjchem-169	159	9	give	give	VERB
eurjchem-169	159	10	the	the	DET
eurjchem-169	159	11	wavenumber	wavenumber	NOUN
eurjchem-169	159	12	at	at	ADP
eurjchem-169	159	13	3684	3684	NUM
eurjchem-169	159	14	cm‐1	cm‐1	NOUN
eurjchem-169	159	15	corresponds	correspond	VERB
eurjchem-169	159	16	to	to	ADP
eurjchem-169	159	17	o‐h	o‐h	PROPN
eurjchem-169	159	18	vibration	vibration	NOUN
eurjchem-169	159	19	suggesting	suggest	VERB
eurjchem-169	159	20	hydrogen	hydrogen	NOUN
eurjchem-169	159	21	bonding	bonding	NOUN
eurjchem-169	159	22	is	be	AUX
eurjchem-169	159	23	absent	absent	ADJ
eurjchem-169	159	24	in	in	ADP
eurjchem-169	159	25	solution	solution	NOUN
eurjchem-169	159	26	spectrum	spectrum	NOUN
eurjchem-169	159	27	.	.	PUNCT
eurjchem-169	160	1	a	a	DET
eurjchem-169	160	2	comparison	comparison	NOUN
eurjchem-169	160	3	of	of	ADP
eurjchem-169	160	4	this	this	DET
eurjchem-169	160	5	band	band	NOUN
eurjchem-169	160	6	at	at	ADP
eurjchem-169	160	7	3219	3219	NUM
eurjchem-169	160	8	cm‐1	cm‐1	NOUN
eurjchem-169	160	9	in	in	ADP
eurjchem-169	160	10	ft‐ir	ft‐ir	NOUN
eurjchem-169	160	11	solid	solid	ADJ
eurjchem-169	160	12	phase	phase	NOUN
eurjchem-169	160	13	with	with	ADP
eurjchem-169	160	14	that	that	PRON
eurjchem-169	160	15	of	of	ADP
eurjchem-169	160	16	the	the	DET
eurjchem-169	160	17	computed	compute	VERB
eurjchem-169	160	18	value	value	NOUN
eurjchem-169	160	19	at	at	ADP
eurjchem-169	160	20	3724	3724	NUM
eurjchem-169	160	21	cm‐1	cm‐1	NOUN
eurjchem-169	160	22	shows	show	VERB
eurjchem-169	160	23	positive	positive	ADJ
eurjchem-169	160	24	deviation	deviation	NOUN
eurjchem-169	160	25	of	of	ADP
eurjchem-169	160	26	~494	~494	PROPN
eurjchem-169	160	27	cm‐1	cm‐1	PROPN
eurjchem-169	160	28	,	,	PUNCT
eurjchem-169	160	29	which	which	PRON
eurjchem-169	160	30	may	may	AUX
eurjchem-169	160	31	be	be	AUX
eurjchem-169	160	32	due	due	ADJ
eurjchem-169	160	33	to	to	ADP
eurjchem-169	160	34	the	the	DET
eurjchem-169	160	35	presence	presence	NOUN
eurjchem-169	160	36	of	of	ADP
eurjchem-169	160	37	strong	strong	ADJ
eurjchem-169	160	38	intermolecular	intermolecular	ADJ
eurjchem-169	160	39	hydrogen	hydrogen	NOUN
eurjchem-169	160	40	bonding	bonding	NOUN
eurjchem-169	160	41	(	(	PUNCT
eurjchem-169	160	42	mode	mode	NOUN
eurjchem-169	160	43	no	no	INTJ
eurjchem-169	160	44	.	.	NOUN
eurjchem-169	160	45	1	1	NUM
eurjchem-169	160	46	)	)	PUNCT
eurjchem-169	160	47	.	.	PUNCT
eurjchem-169	161	1	the	the	DET
eurjchem-169	161	2	o‐h	o‐h	PROPN
eurjchem-169	161	3	in‐plane	in‐plane	NOUN
eurjchem-169	161	4	bending	bend	VERB
eurjchem-169	161	5	vibration	vibration	NOUN
eurjchem-169	161	6	for	for	ADP
eurjchem-169	161	7	phenol	phenol	NOUN
eurjchem-169	161	8	,	,	PUNCT
eurjchem-169	161	9	in	in	ADP
eurjchem-169	161	10	general	general	ADJ
eurjchem-169	161	11	,	,	PUNCT
eurjchem-169	161	12	lies	lie	VERB
eurjchem-169	161	13	in	in	ADP
eurjchem-169	161	14	the	the	DET
eurjchem-169	161	15	region	region	NOUN
eurjchem-169	161	16	1150‐1250	1150‐1250	NUM
eurjchem-169	161	17	cm‐1	cm‐1	NOUN
eurjchem-169	161	18	and	and	CCONJ
eurjchem-169	161	19	is	be	AUX
eurjchem-169	161	20	not	not	PART
eurjchem-169	161	21	much	much	ADV
eurjchem-169	161	22	affected	affected	ADJ
eurjchem-169	161	23	due	due	ADP
eurjchem-169	161	24	to	to	ADP
eurjchem-169	161	25	hydrogen	hydrogen	NOUN
eurjchem-169	161	26	bonding	bonding	NOUN
eurjchem-169	161	27	unlike	unlike	ADP
eurjchem-169	161	28	the	the	DET
eurjchem-169	161	29	stretching	stretching	NOUN
eurjchem-169	161	30	and	and	CCONJ
eurjchem-169	161	31	out‐of‐plane	out‐of‐plane	PROPN
eurjchem-169	161	32	bending	bending	NOUN
eurjchem-169	161	33	wavenumber	wavenumber	NOUN
eurjchem-169	161	34	[	[	X
eurjchem-169	161	35	27	27	NUM
eurjchem-169	161	36	]	]	PUNCT
eurjchem-169	161	37	.	.	PUNCT
eurjchem-169	162	1	for	for	ADP
eurjchem-169	162	2	our	our	PRON
eurjchem-169	162	3	title	title	NOUN
eurjchem-169	162	4	molecule	molecule	NOUN
eurjchem-169	162	5	,	,	PUNCT
eurjchem-169	162	6	the	the	DET
eurjchem-169	162	7	o‐h	o‐h	PROPN
eurjchem-169	162	8	in‐	in‐	ADJ
eurjchem-169	162	9	plane	plane	NOUN
eurjchem-169	162	10	bending	bend	VERB
eurjchem-169	162	11	vibration	vibration	NOUN
eurjchem-169	162	12	appears	appear	VERB
eurjchem-169	162	13	as	as	ADP
eurjchem-169	162	14	a	a	DET
eurjchem-169	162	15	strong	strong	ADJ
eurjchem-169	162	16	band	band	NOUN
eurjchem-169	162	17	at	at	ADP
eurjchem-169	162	18	1265	1265	NUM
eurjchem-169	162	19	cm‐1	cm‐1	NOUN
eurjchem-169	162	20	in	in	ADP
eurjchem-169	162	21	ft‐ir	ft‐ir	NOUN
eurjchem-169	162	22	spectrum	spectrum	NOUN
eurjchem-169	162	23	,	,	PUNCT
eurjchem-169	162	24	1268	1268	NUM
eurjchem-169	162	25	cm‐1	cm‐1	NOUN
eurjchem-169	162	26	as	as	ADP
eurjchem-169	162	27	a	a	DET
eurjchem-169	162	28	very	very	ADV
eurjchem-169	162	29	strong	strong	ADJ
eurjchem-169	162	30	band	band	NOUN
eurjchem-169	162	31	in	in	ADP
eurjchem-169	162	32	ft‐	ft‐	PROPN
eurjchem-169	162	33	raman	raman	NOUN
eurjchem-169	162	34	spectrum	spectrum	NOUN
eurjchem-169	162	35	.	.	PUNCT
eurjchem-169	163	1	the	the	DET
eurjchem-169	163	2	theoretically	theoretically	ADV
eurjchem-169	163	3	computed	compute	VERB
eurjchem-169	163	4	wavenumber	wavenumber	NOUN
eurjchem-169	163	5	at	at	ADP
eurjchem-169	163	6	1263	1263	NUM
eurjchem-169	163	7	cm‐1	cm‐1	NOUN
eurjchem-169	163	8	(	(	PUNCT
eurjchem-169	163	9	mode	mode	NOUN
eurjchem-169	163	10	no	no	INTJ
eurjchem-169	163	11	.	.	PROPN
eurjchem-169	163	12	23	23	NUM
eurjchem-169	163	13	)	)	PUNCT
eurjchem-169	163	14	shows	show	VERB
eurjchem-169	163	15	good	good	ADJ
eurjchem-169	163	16	agreement	agreement	NOUN
eurjchem-169	163	17	with	with	ADP
eurjchem-169	163	18	experimental	experimental	ADJ
eurjchem-169	163	19	observations	observation	NOUN
eurjchem-169	163	20	.	.	PUNCT
eurjchem-169	164	1	the	the	DET
eurjchem-169	164	2	o‐h	o‐h	PROPN
eurjchem-169	164	3	out‐of‐plane	out‐of‐plane	PROPN
eurjchem-169	164	4	deformation	deformation	NOUN
eurjchem-169	164	5	vibration	vibration	NOUN
eurjchem-169	164	6	for	for	ADP
eurjchem-169	164	7	phenol	phenol	NOUN
eurjchem-169	164	8	lies	lie	NOUN
eurjchem-169	164	9	in	in	ADP
eurjchem-169	164	10	the	the	DET
eurjchem-169	164	11	region	region	NOUN
eurjchem-169	164	12	290‐320	290‐320	PROPN
eurjchem-169	164	13	cm‐1	cm‐1	NOUN
eurjchem-169	164	14	for	for	ADP
eurjchem-169	164	15	free	free	ADJ
eurjchem-169	164	16	o‐h	o‐h	PROPN
eurjchem-169	164	17	and	and	CCONJ
eurjchem-169	164	18	in	in	ADP
eurjchem-169	164	19	the	the	DET
eurjchem-169	164	20	region	region	NOUN
eurjchem-169	164	21	517‐	517‐	NUM
eurjchem-169	164	22	710	710	NUM
eurjchem-169	164	23	cm‐1	cm‐1	NOUN
eurjchem-169	164	24	for	for	ADP
eurjchem-169	164	25	associated	associate	VERB
eurjchem-169	164	26	o‐h	o‐h	PROPN
eurjchem-169	164	27	[	[	X
eurjchem-169	164	28	28	28	NUM
eurjchem-169	164	29	]	]	PUNCT
eurjchem-169	164	30	.	.	PUNCT
eurjchem-169	165	1	in	in	ADP
eurjchem-169	165	2	both	both	CCONJ
eurjchem-169	165	3	inter‐molecular	inter‐molecular	ADJ
eurjchem-169	165	4	and	and	CCONJ
eurjchem-169	165	5	intra‐molecular	intra‐molecular	ADJ
eurjchem-169	165	6	associations	association	NOUN
eurjchem-169	165	7	,	,	PUNCT
eurjchem-169	165	8	the	the	DET
eurjchem-169	165	9	wavenumber	wavenumber	NOUN
eurjchem-169	165	10	is	be	AUX
eurjchem-169	165	11	at	at	ADP
eurjchem-169	165	12	a	a	DET
eurjchem-169	165	13	higher	high	ADJ
eurjchem-169	165	14	value	value	NOUN
eurjchem-169	165	15	than	than	ADP
eurjchem-169	165	16	free	free	ADJ
eurjchem-169	165	17	o‐h	o‐h	PROPN
eurjchem-169	165	18	.	.	PUNCT
eurjchem-169	166	1	the	the	DET
eurjchem-169	166	2	wavennumber	wavennumber	PROPN
eurjchem-169	166	3	increases	increase	VERB
eurjchem-169	166	4	with	with	ADP
eurjchem-169	166	5	hydrogen	hydrogen	NOUN
eurjchem-169	166	6	bond	bond	NOUN
eurjchem-169	166	7	strength	strength	NOUN
eurjchem-169	166	8	because	because	SCONJ
eurjchem-169	166	9	of	of	ADP
eurjchem-169	166	10	the	the	DET
eurjchem-169	166	11	large	large	ADJ
eurjchem-169	166	12	amount	amount	NOUN
eurjchem-169	166	13	of	of	ADP
eurjchem-169	166	14	energy	energy	NOUN
eurjchem-169	166	15	required	require	VERB
eurjchem-169	166	16	to	to	PART
eurjchem-169	166	17	twist	twist	VERB
eurjchem-169	166	18	the	the	DET
eurjchem-169	166	19	o‐h	o‐h	ADJ
eurjchem-169	166	20	bond	bond	NOUN
eurjchem-169	166	21	[	[	X
eurjchem-169	166	22	29	29	NUM
eurjchem-169	166	23	]	]	PUNCT
eurjchem-169	166	24	.	.	PUNCT
eurjchem-169	167	1	chamundeeswari	chamundeeswari	PROPN
eurjchem-169	167	2	et	et	PROPN
eurjchem-169	167	3	al	al	PROPN
eurjchem-169	167	4	.	.	PUNCT
eurjchem-169	167	5	/	/	SYM
eurjchem-169	167	6	european	european	PROPN
eurjchem-169	167	7	journal	journal	PROPN
eurjchem-169	167	8	of	of	ADP
eurjchem-169	167	9	chemistry	chemistry	NOUN
eurjchem-169	167	10	2	2	NUM
eurjchem-169	167	11	(	(	PUNCT
eurjchem-169	167	12	2	2	NUM
eurjchem-169	167	13	)	)	PUNCT
eurjchem-169	167	14	(	(	PUNCT
eurjchem-169	167	15	2011	2011	NUM
eurjchem-169	167	16	)	)	PUNCT
eurjchem-169	167	17	136‐145	136‐145	PROPN
eurjchem-169	167	18	141	141	NUM
eurjchem-169	167	19	table	table	NOUN
eurjchem-169	167	20	3	3	NUM
eurjchem-169	167	21	.	.	PUNCT
eurjchem-169	167	22	vibrational	vibrational	ADJ
eurjchem-169	167	23	wavenumbers	wavenumber	NOUN
eurjchem-169	167	24	obtained	obtain	VERB
eurjchem-169	167	25	for	for	ADP
eurjchem-169	167	26	mtd	mtd	PROPN
eurjchem-169	167	27	at	at	ADP
eurjchem-169	167	28	b3lyp	b3lyp	PROPN
eurjchem-169	167	29	/6‐311g(d	/6‐311g(d	SYM
eurjchem-169	167	30	,	,	PUNCT
eurjchem-169	167	31	p	p	NOUN
eurjchem-169	167	32	)	)	PUNCT
eurjchem-169	167	33	method	method	NOUN
eurjchem-169	167	34	[	[	X
eurjchem-169	167	35	harmonic	harmonic	ADJ
eurjchem-169	167	36	frequency	frequency	NOUN
eurjchem-169	167	37	(	(	PUNCT
eurjchem-169	167	38	cm−1	cm−1	NOUN
eurjchem-169	167	39	)	)	PUNCT
eurjchem-169	167	40	,	,	PUNCT
eurjchem-169	167	41	irint	irint	ADJ
eurjchem-169	167	42	(	(	PUNCT
eurjchem-169	167	43	kmmol‐1	kmmol‐1	NOUN
eurjchem-169	167	44	)	)	PUNCT
eurjchem-169	167	45	rint	rint	NOUN
eurjchem-169	167	46	(	(	PUNCT
eurjchem-169	167	47	arb	arb	NOUN
eurjchem-169	167	48	units	unit	NOUN
eurjchem-169	167	49	)	)	PUNCT
eurjchem-169	167	50	]	]	PUNCT
eurjchem-169	167	51	.	.	PUNCT
eurjchem-169	168	1	mode	mode	PROPN
eurjchem-169	168	2	nos	nos	PROPN
eurjchem-169	168	3	.	.	PUNCT
eurjchem-169	169	1	experimental	experimental	ADJ
eurjchem-169	169	2	(	(	PUNCT
eurjchem-169	169	3	cm‐1	cm‐1	NOUN
eurjchem-169	169	4	)	)	PUNCT
eurjchem-169	169	5	theoretical	theoretical	ADJ
eurjchem-169	169	6	wavenumber	wavenumber	NOUN
eurjchem-169	169	7	(	(	PUNCT
eurjchem-169	169	8	cm‐1	cm‐1	NOUN
eurjchem-169	169	9	)	)	PUNCT
eurjchem-169	169	10	vibrational	vibrational	ADJ
eurjchem-169	169	11	assignments	assignment	NOUN
eurjchem-169	169	12	ft‐ir	ft‐ir	NOUN
eurjchem-169	169	13	solid	solid	ADJ
eurjchem-169	169	14	ft‐ir	ft‐ir	ADJ
eurjchem-169	169	15	solution	solution	NOUN
eurjchem-169	169	16	(	(	PUNCT
eurjchem-169	169	17	chloroform	chloroform	NOUN
eurjchem-169	169	18	)	)	PUNCT
eurjchem-169	169	19	ft‐raman	ft‐raman	NOUN
eurjchem-169	169	20	solid	solid	PROPN
eurjchem-169	169	21	b3lyp	b3lyp	PROPN
eurjchem-169	169	22	scaled	scale	VERB
eurjchem-169	169	23	irint	irint	NOUN
eurjchem-169	169	24	rint	rint	NOUN
eurjchem-169	169	25	1	1	NUM
eurjchem-169	169	26	3219	3219	NUM
eurjchem-169	169	27	m	m	NUM
eurjchem-169	169	28	3684w	3684w	NUM
eurjchem-169	169	29	3724	3724	NUM
eurjchem-169	169	30	44.02	44.02	NUM
eurjchem-169	169	31	23.71	23.71	NUM
eurjchem-169	169	32	υ	υ	DET
eurjchem-169	169	33	o‐h	o‐h	ADJ
eurjchem-169	169	34	2	2	NUM
eurjchem-169	169	35	3157	3157	NUM
eurjchem-169	169	36	0.88	0.88	NUM
eurjchem-169	169	37	32.12	32.12	NUM
eurjchem-169	169	38	υ	υ	NOUN
eurjchem-169	169	39	c‐h	c‐h	NUM
eurjchem-169	169	40	3	3	NUM
eurjchem-169	169	41	3100	3100	NUM
eurjchem-169	169	42	m	m	NUM
eurjchem-169	169	43	3102w	3102w	NUM
eurjchem-169	169	44	3059	3059	NUM
eurjchem-169	169	45	2.50	2.50	NUM
eurjchem-169	169	46	12.50	12.50	NUM
eurjchem-169	169	47	υasym	υasym	PROPN
eurjchem-169	169	48	c14h2	c14h2	VERB
eurjchem-169	169	49	4	4	NUM
eurjchem-169	169	50	3019s	3019	NOUN
eurjchem-169	169	51	3019w	3019w	NUM
eurjchem-169	169	52	3039	3039	NUM
eurjchem-169	169	53	2.97	2.97	NUM
eurjchem-169	169	54	32.84	32.84	NUM
eurjchem-169	169	55	υasym	υasym	PROPN
eurjchem-169	169	56	ch3	ch3	PROPN
eurjchem-169	169	57	5	5	NUM
eurjchem-169	169	58	2982w	2982w	NOUN
eurjchem-169	169	59	2983vw	2983vw	ADJ
eurjchem-169	169	60	2987	2987	NUM
eurjchem-169	169	61	23.27	23.27	NUM
eurjchem-169	169	62	41.97	41.97	NUM
eurjchem-169	169	63	υsym	υsym	PROPN
eurjchem-169	169	64	c14h2	c14h2	VERB
eurjchem-169	169	65	6	6	NUM
eurjchem-169	169	66	2967w	2967w	NUM
eurjchem-169	169	67	2975	2975	NUM
eurjchem-169	169	68	15.64	15.64	NUM
eurjchem-169	169	69	38.42	38.42	NUM
eurjchem-169	170	1	υasym	υasym	PROPN
eurjchem-169	170	2	ch3	ch3	PROPN
eurjchem-169	170	3	7	7	NUM
eurjchem-169	170	4	2956vw	2956vw	ADJ
eurjchem-169	170	5	2936	2936	NUM
eurjchem-169	170	6	m	m	NOUN
eurjchem-169	170	7	2929	2929	NUM
eurjchem-169	170	8	18.55	18.55	NUM
eurjchem-169	170	9	100.00	100.00	NUM
eurjchem-169	170	10	υsym	υsym	NOUN
eurjchem-169	170	11	ch3	ch3	PROPN
eurjchem-169	170	12	8	8	NUM
eurjchem-169	170	13	2911	2911	NUM
eurjchem-169	170	14	49.50	49.50	NUM
eurjchem-169	170	15	36.87	36.87	NUM
eurjchem-169	170	16	υasym	υasym	PROPN
eurjchem-169	170	17	c17h2	c17h2	NOUN
eurjchem-169	170	18	9	9	NUM
eurjchem-169	170	19	2850w	2850w	NOUN
eurjchem-169	170	20	2890w	2890w	NUM
eurjchem-169	170	21	2885vw	2885vw	NOUN
eurjchem-169	170	22	2878	2878	NUM
eurjchem-169	170	23	54.82	54.82	NUM
eurjchem-169	170	24	70.17	70.17	NUM
eurjchem-169	170	25	υsym	υsym	NOUN
eurjchem-169	170	26	c17h2	c17h2	NOUN
eurjchem-169	170	27	10	10	NUM
eurjchem-169	170	28	1535ms	1535ms	ADJ
eurjchem-169	170	29	1523w	1523w	NUM
eurjchem-169	170	30	1533vs	1533vs	ADJ
eurjchem-169	170	31	1544	1544	NUM
eurjchem-169	170	32	206.79	206.79	NUM
eurjchem-169	170	33	22.98	22.98	NUM
eurjchem-169	170	34	υasym	υasym	PROPN
eurjchem-169	170	35	no2	no2	NOUN
eurjchem-169	170	36	11	11	NUM
eurjchem-169	170	37	1486w	1486w	NOUN
eurjchem-169	170	38	1478w	1478w	NOUN
eurjchem-169	170	39	1486vs	1486vs	NOUN
eurjchem-169	170	40	1503	1503	NUM
eurjchem-169	170	41	5.73	5.73	NUM
eurjchem-169	170	42	5.84	5.84	NUM
eurjchem-169	170	43	υc	υc	NOUN
eurjchem-169	170	44	=	=	NOUN
eurjchem-169	170	45	n	n	NOUN
eurjchem-169	170	46	+	+	CCONJ
eurjchem-169	170	47	υc‐c	υc‐c	NOUN
eurjchem-169	170	48	12	12	NUM
eurjchem-169	170	49	1473	1473	NUM
eurjchem-169	170	50	m	m	NOUN
eurjchem-169	170	51	1467	1467	NUM
eurjchem-169	170	52	m	m	NOUN
eurjchem-169	170	53	1468	1468	NUM
eurjchem-169	170	54	26.65	26.65	NUM
eurjchem-169	170	55	28.34	28.34	NUM
eurjchem-169	170	56	δ	δ	PROPN
eurjchem-169	170	57	c17h2	c17h2	VERB
eurjchem-169	170	58	13	13	NUM
eurjchem-169	170	59	1459	1459	NUM
eurjchem-169	170	60	120.51	120.51	NUM
eurjchem-169	170	61	206.33	206.33	NUM
eurjchem-169	170	62	υc‐c	υc‐c	NOUN
eurjchem-169	171	1	+	+	CCONJ
eurjchem-169	171	2	δc14h2	δc14h2	PROPN
eurjchem-169	171	3	+	+	NOUN
eurjchem-169	171	4	ch3	ch3	PROPN
eurjchem-169	171	5	asym.deform	asym.deform	PROPN
eurjchem-169	171	6	14	14	NUM
eurjchem-169	171	7	1450	1450	NUM
eurjchem-169	171	8	35.37	35.37	NUM
eurjchem-169	171	9	167.79	167.79	NUM
eurjchem-169	171	10	υc‐c	υc‐c	NOUN
eurjchem-169	171	11	+	+	CCONJ
eurjchem-169	171	12	υc	υc	PROPN
eurjchem-169	171	13	=	=	NOUN
eurjchem-169	171	14	n	n	PRON
eurjchem-169	171	15	15	15	NUM
eurjchem-169	171	16	1435w	1435w	NUM
eurjchem-169	171	17	1437	1437	NUM
eurjchem-169	171	18	11.78	11.78	NUM
eurjchem-169	171	19	28.15	28.15	NUM
eurjchem-169	171	20	ch3	ch3	PROPN
eurjchem-169	171	21	asym.deform	asym.deform	PROPN
eurjchem-169	171	22	16	16	NUM
eurjchem-169	171	23	1429w	1429w	NOUN
eurjchem-169	171	24	1426w	1426w	NUM
eurjchem-169	171	25	1424	1424	NUM
eurjchem-169	171	26	35.27	35.27	NUM
eurjchem-169	171	27	29.76	29.76	NUM
eurjchem-169	171	28	δ	δ	PROPN
eurjchem-169	171	29	c14h2	c14h2	VERB
eurjchem-169	171	30	+	+	PROPN
eurjchem-169	171	31	ch3	ch3	PROPN
eurjchem-169	171	32	asym.deform	asym.deform	PROPN
eurjchem-169	171	33	17	17	NUM
eurjchem-169	171	34	1409	1409	NUM
eurjchem-169	171	35	5.50	5.50	NUM
eurjchem-169	171	36	9.54	9.54	NUM
eurjchem-169	171	37	ω	ω	NUM
eurjchem-169	171	38	c17h2	c17h2	PROPN
eurjchem-169	171	39	+	+	X
eurjchem-169	171	40	β	β	X
eurjchem-169	171	41	o‐h	o‐h	ADJ
eurjchem-169	171	42	18	18	NUM
eurjchem-169	171	43	1406	1406	NUM
eurjchem-169	171	44	138.07	138.07	NUM
eurjchem-169	171	45	33.56	33.56	NUM
eurjchem-169	171	46	δ	δ	NOUN
eurjchem-169	171	47	c14h2	c14h2	VERB
eurjchem-169	171	48	+	+	CCONJ
eurjchem-169	171	49	υc‐n	υc‐n	PROPN
eurjchem-169	171	50	+	+	X
eurjchem-169	171	51	ch3	ch3	PROPN
eurjchem-169	171	52	sym.deform	sym.deform	NOUN
eurjchem-169	171	53	19	19	NUM
eurjchem-169	171	54	1369	1369	NUM
eurjchem-169	171	55	m	m	NOUN
eurjchem-169	171	56	1377vs	1377v	NOUN
eurjchem-169	171	57	1372	1372	NUM
eurjchem-169	171	58	54.74	54.74	NUM
eurjchem-169	171	59	101.20	101.20	NUM
eurjchem-169	171	60	ch3	ch3	PROPN
eurjchem-169	171	61	sym.deform+	sym.deform+	PROPN
eurjchem-169	171	62	ω	ω	PROPN
eurjchem-169	171	63	c14h2	c14h2	VERB
eurjchem-169	171	64	20	20	NUM
eurjchem-169	171	65	1355vs	1355vs	PROPN
eurjchem-169	171	66	1351	1351	NUM
eurjchem-169	171	67	60.55	60.55	NUM
eurjchem-169	171	68	74.59	74.59	NUM
eurjchem-169	171	69	ch3	ch3	PROPN
eurjchem-169	171	70	sym.deform+	sym.deform+	PROPN
eurjchem-169	171	71	ω	ω	PROPN
eurjchem-169	171	72	c14h2	c14h2	VERB
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eurjchem-169	171	77	ω	ω	NOUN
eurjchem-169	171	78	c14h2	c14h2	NOUN
eurjchem-169	171	79	+	+	CCONJ
eurjchem-169	171	80	υc‐n	υc‐n	PROPN
eurjchem-169	171	81	22	22	NUM
eurjchem-169	171	82	1342	1342	NUM
eurjchem-169	171	83	151.56	151.56	NUM
eurjchem-169	171	84	139.54	139.54	NUM
eurjchem-169	171	85	υ	υ	PRON
eurjchem-169	171	86	sym	sym	NOUN
eurjchem-169	171	87	no2	no2	PROPN
eurjchem-169	171	88	+	+	CCONJ
eurjchem-169	171	89	β	β	X
eurjchem-169	171	90	c‐h	c‐h	PROPN
eurjchem-169	171	91	+	+	NOUN
eurjchem-169	171	92	ω	ω	NOUN
eurjchem-169	171	93	c14h2	c14h2	VERB
eurjchem-169	171	94	23	23	NUM
eurjchem-169	171	95	1265s	1265	NOUN
eurjchem-169	171	96	1268vs	1268vs	PROPN
eurjchem-169	171	97	1263	1263	NUM
eurjchem-169	171	98	32.81	32.81	NUM
eurjchem-169	171	99	22.37	22.37	NUM
eurjchem-169	171	100	β	β	PUNCT
eurjchem-169	172	1	o‐h	o‐h	PROPN
eurjchem-169	172	2	+	+	PROPN
eurjchem-169	172	3	t	t	PROPN
eurjchem-169	172	4	c14h2	c14h2	VERB
eurjchem-169	172	5	24	24	NUM
eurjchem-169	172	6	1251	1251	NUM
eurjchem-169	172	7	111.06	111.06	NUM
eurjchem-169	172	8	175.89	175.89	NUM
eurjchem-169	172	9	β	β	NOUN
eurjchem-169	172	10	c‐h+	c‐h+	VERB
eurjchem-169	172	11	t	t	NOUN
eurjchem-169	172	12	c17h2	c17h2	NOUN
eurjchem-169	172	13	25	25	NUM
eurjchem-169	172	14	1215vs	1215vs	PROPN
eurjchem-169	172	15	1227	1227	NUM
eurjchem-169	172	16	31.64	31.64	NUM
eurjchem-169	172	17	58.11	58.11	NUM
eurjchem-169	172	18	t	t	NOUN
eurjchem-169	172	19	c17h2	c17h2	PROPN
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eurjchem-169	172	27	10.46	10.46	NUM
eurjchem-169	172	28	44.35	44.35	NUM
eurjchem-169	172	29	ω	ω	NUM
eurjchem-169	172	30	c17h2	c17h2	PROPN
eurjchem-169	172	31	+	+	PROPN
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eurjchem-169	172	33	c14h2	c14h2	VERB
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eurjchem-169	172	35	1158	1158	NUM
eurjchem-169	172	36	m	m	NOUN
eurjchem-169	172	37	1158w	1158w	NUM
eurjchem-169	172	38	1178	1178	NUM
eurjchem-169	172	39	56.96	56.96	NUM
eurjchem-169	172	40	109.90	109.90	NUM
eurjchem-169	172	41	β	β	PRON
eurjchem-169	172	42	c‐n‐c	c‐n‐c	NOUN
eurjchem-169	172	43	+	+	CCONJ
eurjchem-169	172	44	β	β	X
eurjchem-169	172	45	o‐h+	o‐h+	NUM
eurjchem-169	172	46	t	t	NOUN
eurjchem-169	172	47	c17h2	c17h2	NOUN
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eurjchem-169	172	49	1131	1131	NUM
eurjchem-169	172	50	35.70	35.70	NUM
eurjchem-169	172	51	35.65	35.65	NUM
eurjchem-169	172	52	β	β	SYM
eurjchem-169	172	53	c‐h	c‐h	NUM
eurjchem-169	172	54	29	29	NUM
eurjchem-169	172	55	1074ms	1074ms	ADJ
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eurjchem-169	172	57	1072	1072	NUM
eurjchem-169	172	58	12.72	12.72	NUM
eurjchem-169	172	59	11.39	11.39	NUM
eurjchem-169	172	60	υc‐o	υc‐o	SYM
eurjchem-169	172	61	30	30	NUM
eurjchem-169	172	62	1046w	1046w	NUM
eurjchem-169	172	63	1053	1053	NUM
eurjchem-169	172	64	27.40	27.40	NUM
eurjchem-169	172	65	15.55	15.55	NUM
eurjchem-169	172	66	ρ	ρ	NUM
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eurjchem-169	172	68	+	+	X
eurjchem-169	172	69	β	β	X
eurjchem-169	172	70	o‐h	o‐h	PROPN
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eurjchem-169	172	73	990vw	990vw	NOUN
eurjchem-169	172	74	1027	1027	NUM
eurjchem-169	172	75	4.12	4.12	NUM
eurjchem-169	172	76	0.45	0.45	NUM
eurjchem-169	172	77	ρ	ρ	PROPN
eurjchem-169	172	78	ch3	ch3	PROPN
eurjchem-169	172	79	32	32	NUM
eurjchem-169	172	80	969w	969w	PROPN
eurjchem-169	172	81	973vw	973vw	ADJ
eurjchem-169	172	82	978	978	NUM
eurjchem-169	172	83	13.49	13.49	NUM
eurjchem-169	172	84	28.06	28.06	NUM
eurjchem-169	172	85	ρ	ρ	PROPN
eurjchem-169	172	86	ch3	ch3	PROPN
eurjchem-169	172	87	+	+	PROPN
eurjchem-169	172	88	t	t	PROPN
eurjchem-169	172	89	c14h2	c14h2	VERB
eurjchem-169	172	90	33	33	NUM
eurjchem-169	172	91	949	949	NUM
eurjchem-169	172	92	m	m	NOUN
eurjchem-169	172	93	950vw	950vw	NOUN
eurjchem-169	172	94	953	953	NUM
eurjchem-169	172	95	13.72	13.72	NUM
eurjchem-169	172	96	12.81	12.81	NUM
eurjchem-169	172	97	β	β	NOUN
eurjchem-169	172	98	c‐n‐c	c‐n‐c	NOUN
eurjchem-169	172	99	+	+	CCONJ
eurjchem-169	173	1	β	β	X
eurjchem-169	173	2	c‐h	c‐h	PROPN
eurjchem-169	173	3	+	+	NUM
eurjchem-169	173	4	ρ	ρ	PROPN
eurjchem-169	173	5	c17h2	c17h2	NOUN
eurjchem-169	173	6	34	34	NUM
eurjchem-169	173	7	907	907	NUM
eurjchem-169	173	8	m	m	NOUN
eurjchem-169	173	9	928w	928w	NUM
eurjchem-169	173	10	908vw	908vw	ADJ
eurjchem-169	173	11	918	918	NUM
eurjchem-169	173	12	3.77	3.77	NUM
eurjchem-169	173	13	18.99	18.99	NUM
eurjchem-169	173	14	υc14‐c17	υc14‐c17	NOUN
eurjchem-169	173	15	+	+	NOUN
eurjchem-169	173	16	β	β	X
eurjchem-169	173	17	c‐n‐c	c‐n‐c	NOUN
eurjchem-169	173	18	35	35	NUM
eurjchem-169	173	19	864	864	NUM
eurjchem-169	173	20	m	m	NOUN
eurjchem-169	173	21	863w	863w	NOUN
eurjchem-169	173	22	860	860	NUM
eurjchem-169	173	23	17.81	17.81	NUM
eurjchem-169	173	24	7.30	7.30	NUM
eurjchem-169	173	25	γ	γ	SYM
eurjchem-169	173	26	c‐h	c‐h	PROPN
eurjchem-169	173	27	36	36	NUM
eurjchem-169	173	28	853	853	NUM
eurjchem-169	173	29	7.30	7.30	NUM
eurjchem-169	173	30	20.30	20.30	NUM
eurjchem-169	173	31	γ	γ	X
eurjchem-169	173	32	c‐no2	c‐no2	PROPN
eurjchem-169	174	1	+	+	CCONJ
eurjchem-169	174	2	γ	γ	PROPN
eurjchem-169	174	3	c‐h	c‐h	PROPN
eurjchem-169	174	4	37	37	NUM
eurjchem-169	174	5	826vs	826vs	ADJ
eurjchem-169	174	6	828w	828w	PROPN
eurjchem-169	174	7	818	818	NUM
eurjchem-169	174	8	35.24	35.24	NUM
eurjchem-169	174	9	38.67	38.67	NUM
eurjchem-169	174	10	δ	δ	PROPN
eurjchem-169	174	11	no2	no2	NOUN
eurjchem-169	174	12	38	38	NUM
eurjchem-169	174	13	744	744	NUM
eurjchem-169	174	14	m	m	NOUN
eurjchem-169	174	15	759vs	759vs	NOUN
eurjchem-169	174	16	737	737	NUM
eurjchem-169	174	17	m	m	NOUN
eurjchem-169	174	18	730	730	NUM
eurjchem-169	174	19	16.92	16.92	NUM
eurjchem-169	174	20	7.65	7.65	NUM
eurjchem-169	174	21	ω	ω	NUM
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eurjchem-169	174	23	+	+	CCONJ
eurjchem-169	174	24	γ	γ	X
eurjchem-169	174	25	c‐h	c‐h	PROPN
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eurjchem-169	174	27	708	708	NUM
eurjchem-169	174	28	m	m	NOUN
eurjchem-169	174	29	714	714	NUM
eurjchem-169	174	30	0.28	0.28	NUM
eurjchem-169	174	31	58.18	58.18	NUM
eurjchem-169	175	1	υc‐ch3	υc‐ch3	ADJ
eurjchem-169	175	2	+	+	NUM
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eurjchem-169	175	4	40	40	NUM
eurjchem-169	175	5	679	679	NUM
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eurjchem-169	175	7	669	669	NUM
eurjchem-169	175	8	m	m	NOUN
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eurjchem-169	175	11	9.29	9.29	NUM
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eurjchem-169	175	13	γ	γ	PROPN
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eurjchem-169	175	22	β	β	X
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eurjchem-169	175	30	γ	γ	PROPN
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eurjchem-169	175	35	558vw	558vw	NOUN
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eurjchem-169	175	42	β	β	X
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eurjchem-169	175	44	no2	no2	NOUN
eurjchem-169	175	45	44	44	NUM
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eurjchem-169	175	50	β	β	SYM
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eurjchem-169	175	52	45	45	NUM
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eurjchem-169	175	84	+	+	X
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eurjchem-169	175	94	o‐h	o‐h	PROPN
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eurjchem-169	175	118	γ	γ	X
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eurjchem-169	175	120	+	+	CCONJ
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eurjchem-169	175	128	τ	τ	PROPN
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eurjchem-169	175	130	ch3	ch3	PROPN
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eurjchem-169	175	158	+	+	CCONJ
eurjchem-169	175	159	τ	τ	PROPN
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eurjchem-169	175	167	ir	ir	PROPN
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eurjchem-169	175	169	‐	‐	PROPN
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eurjchem-169	175	172	;	;	PUNCT
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eurjchem-169	175	174	ra	ra	PROPN
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eurjchem-169	175	176	–	–	PUNCT
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eurjchem-169	175	178	intensity	intensity	NOUN
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eurjchem-169	175	181	units	unit	NOUN
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eurjchem-169	175	185	vw‐	vw‐	X
eurjchem-169	175	186	very	very	ADV
eurjchem-169	175	187	weak	weak	ADJ
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eurjchem-169	175	192	strong	strong	ADJ
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eurjchem-169	175	198	sh‐	sh‐	NOUN
eurjchem-169	175	199	broad	broad	ADJ
eurjchem-169	175	200	,	,	PUNCT
eurjchem-169	175	201	shoulder	shoulder	NOUN
eurjchem-169	175	202	;	;	PUNCT
eurjchem-169	175	203	υ	υ	PROPN
eurjchem-169	175	204	‐	‐	ADJ
eurjchem-169	175	205	stretching	stretching	NOUN
eurjchem-169	175	206	;	;	PUNCT
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eurjchem-169	175	208	–	–	PUNCT
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eurjchem-169	175	210	stretching	stretching	NOUN
eurjchem-169	175	211	;	;	PUNCT
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eurjchem-169	175	214	stretching	stretching	NOUN
eurjchem-169	175	215	;	;	PUNCT
eurjchem-169	175	216	β‐	β‐	ADJ
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eurjchem-169	175	219	bending	bending	NOUN
eurjchem-169	175	220	;	;	PUNCT
eurjchem-169	175	221	γ‐	γ‐	NOUN
eurjchem-169	175	222	out‐of	out‐of	ADV
eurjchem-169	175	223	–	–	PUNCT
eurjchem-169	175	224	plane	plane	NOUN
eurjchem-169	175	225	bending	bending	NOUN
eurjchem-169	175	226	;	;	PUNCT
eurjchem-169	175	227	ω	ω	X
eurjchem-169	175	228	–	–	PUNCT
eurjchem-169	175	229	wagging	wagging	NOUN
eurjchem-169	175	230	;	;	PUNCT
eurjchem-169	175	231	t‐	t‐	PRON
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eurjchem-169	175	234	δ	δ	PROPN
eurjchem-169	175	235	–	–	PUNCT
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eurjchem-169	175	237	;	;	PUNCT
eurjchem-169	175	238	τ‐	τ‐	NOUN
eurjchem-169	175	239	torsion	torsion	NOUN
eurjchem-169	175	240	,	,	PUNCT
eurjchem-169	175	241	ρ‐rocking	ρ‐rocke	VERB
eurjchem-169	175	242	.	.	PUNCT
eurjchem-169	176	1	the	the	DET
eurjchem-169	176	2	theoretically	theoretically	ADV
eurjchem-169	176	3	computed	compute	VERB
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eurjchem-169	176	6	o‐h	o‐h	PRON
eurjchem-169	176	7	out‐of‐	out‐of‐	NOUN
eurjchem-169	176	8	plane	plane	NOUN
eurjchem-169	176	9	bending	bend	VERB
eurjchem-169	176	10	vibration	vibration	NOUN
eurjchem-169	176	11	which	which	PRON
eurjchem-169	176	12	is	be	AUX
eurjchem-169	176	13	at	at	ADP
eurjchem-169	176	14	223	223	NUM
eurjchem-169	176	15	cm‐1	cm‐1	NOUN
eurjchem-169	176	16	(	(	PUNCT
eurjchem-169	176	17	mode	mode	NOUN
eurjchem-169	176	18	no	no	INTJ
eurjchem-169	176	19	.	.	NOUN
eurjchem-169	176	20	50	50	NUM
eurjchem-169	176	21	)	)	PUNCT
eurjchem-169	176	22	method	method	NOUN
eurjchem-169	176	23	shows	show	VERB
eurjchem-169	176	24	excellent	excellent	ADJ
eurjchem-169	176	25	agreement	agreement	NOUN
eurjchem-169	176	26	with	with	ADP
eurjchem-169	176	27	ft‐raman	ft‐raman	PROPN
eurjchem-169	176	28	recorded	record	VERB
eurjchem-169	176	29	value	value	NOUN
eurjchem-169	176	30	at	at	ADP
eurjchem-169	176	31	226	226	NUM
eurjchem-169	176	32	cm‐1	cm‐1	NOUN
eurjchem-169	176	33	.	.	PUNCT
eurjchem-169	177	1	3.4.2	3.4.2	NUM
eurjchem-169	177	2	.	.	PUNCT
eurjchem-169	178	1	c‐h	c‐h	PROPN
eurjchem-169	178	2	vibrations	vibration	NOUN
eurjchem-169	178	3	it	it	PRON
eurjchem-169	178	4	is	be	AUX
eurjchem-169	178	5	easy	easy	ADJ
eurjchem-169	178	6	to	to	PART
eurjchem-169	178	7	assign	assign	VERB
eurjchem-169	178	8	the	the	DET
eurjchem-169	178	9	c‐h	c‐h	PROPN
eurjchem-169	178	10	stretching	stretch	VERB
eurjchem-169	178	11	vibration	vibration	NOUN
eurjchem-169	178	12	for	for	ADP
eurjchem-169	178	13	the	the	DET
eurjchem-169	178	14	title	title	NOUN
eurjchem-169	178	15	molecule	molecule	NOUN
eurjchem-169	178	16	because	because	SCONJ
eurjchem-169	178	17	it	it	PRON
eurjchem-169	178	18	has	have	VERB
eurjchem-169	178	19	only	only	ADV
eurjchem-169	178	20	one	one	NUM
eurjchem-169	178	21	c‐h	c‐h	ADV
eurjchem-169	178	22	stretching	stretch	VERB
eurjchem-169	178	23	unit	unit	NOUN
eurjchem-169	178	24	in	in	ADP
eurjchem-169	178	25	the	the	DET
eurjchem-169	178	26	imidazole	imidazole	NOUN
eurjchem-169	178	27	ring	ring	NOUN
eurjchem-169	178	28	i.e.	i.e.	X
eurjchem-169	178	29	c2‐h5	c2‐h5	PROPN
eurjchem-169	178	30	unit	unit	NOUN
eurjchem-169	178	31	.	.	PUNCT
eurjchem-169	179	1	the	the	DET
eurjchem-169	179	2	hetero	hetero	NOUN
eurjchem-169	179	3	aromatic	aromatic	ADJ
eurjchem-169	179	4	structure	structure	NOUN
eurjchem-169	179	5	shows	show	VERB
eurjchem-169	179	6	the	the	DET
eurjchem-169	179	7	presence	presence	NOUN
eurjchem-169	179	8	of	of	ADP
eurjchem-169	179	9	c‐h	c‐h	PUNCT
eurjchem-169	179	10	stretching	stretch	VERB
eurjchem-169	179	11	vibration	vibration	NOUN
eurjchem-169	179	12	in	in	ADP
eurjchem-169	179	13	the	the	DET
eurjchem-169	179	14	region	region	NOUN
eurjchem-169	179	15	3100‐3000	3100‐3000	NUM
eurjchem-169	179	16	cm‐1	cm‐1	NOUN
eurjchem-169	179	17	which	which	PRON
eurjchem-169	179	18	is	be	AUX
eurjchem-169	179	19	the	the	DET
eurjchem-169	179	20	characteristic	characteristic	ADJ
eurjchem-169	179	21	region	region	NOUN
eurjchem-169	179	22	for	for	ADP
eurjchem-169	179	23	the	the	DET
eurjchem-169	179	24	ready	ready	ADJ
eurjchem-169	179	25	identification	identification	NOUN
eurjchem-169	179	26	of	of	ADP
eurjchem-169	179	27	c‐h	c‐h	PUNCT
eurjchem-169	179	28	stretching	stretch	VERB
eurjchem-169	179	29	vibration	vibration	NOUN
eurjchem-169	179	30	[	[	X
eurjchem-169	179	31	28	28	NUM
eurjchem-169	179	32	]	]	PUNCT
eurjchem-169	179	33	.	.	PUNCT
eurjchem-169	180	1	in	in	ADP
eurjchem-169	180	2	this	this	DET
eurjchem-169	180	3	region	region	NOUN
eurjchem-169	180	4	the	the	DET
eurjchem-169	180	5	bands	band	NOUN
eurjchem-169	180	6	are	be	AUX
eurjchem-169	180	7	not	not	PART
eurjchem-169	180	8	affected	affect	VERB
eurjchem-169	180	9	appreciably	appreciably	ADV
eurjchem-169	180	10	by	by	ADP
eurjchem-169	180	11	the	the	DET
eurjchem-169	180	12	nature	nature	NOUN
eurjchem-169	180	13	of	of	ADP
eurjchem-169	180	14	the	the	DET
eurjchem-169	180	15	substituents	substituent	NOUN
eurjchem-169	180	16	.	.	PUNCT
eurjchem-169	181	1	the	the	DET
eurjchem-169	181	2	scaled	scale	VERB
eurjchem-169	181	3	vibration	vibration	NOUN
eurjchem-169	181	4	(	(	PUNCT
eurjchem-169	181	5	mode	mode	NOUN
eurjchem-169	181	6	no	no	INTJ
eurjchem-169	181	7	.	.	NOUN
eurjchem-169	181	8	2	2	NUM
eurjchem-169	181	9	)	)	PUNCT
eurjchem-169	181	10	by	by	ADP
eurjchem-169	181	11	b3lyp	b3lyp	NUM
eurjchem-169	181	12	method	method	NOUN
eurjchem-169	181	13	predicted	predict	VERB
eurjchem-169	181	14	at	at	ADP
eurjchem-169	181	15	3157	3157	NUM
eurjchem-169	181	16	cm‐1	cm‐1	NOUN
eurjchem-169	181	17	shows	show	VERB
eurjchem-169	181	18	a	a	DET
eurjchem-169	181	19	moderate	moderate	ADJ
eurjchem-169	181	20	agreement	agreement	NOUN
eurjchem-169	181	21	with	with	ADP
eurjchem-169	181	22	the	the	DET
eurjchem-169	181	23	literature	literature	NOUN
eurjchem-169	181	24	data	datum	NOUN
eurjchem-169	181	25	[	[	X
eurjchem-169	181	26	30	30	NUM
eurjchem-169	181	27	]	]	PUNCT
eurjchem-169	181	28	.	.	PUNCT
eurjchem-169	182	1	this	this	DET
eurjchem-169	182	2	absorption	absorption	NOUN
eurjchem-169	182	3	is	be	AUX
eurjchem-169	182	4	in	in	ADP
eurjchem-169	182	5	good	good	ADJ
eurjchem-169	182	6	agreement	agreement	NOUN
eurjchem-169	182	7	with	with	ADP
eurjchem-169	182	8	the	the	DET
eurjchem-169	182	9	calculated	calculate	VERB
eurjchem-169	182	10	ones	one	NOUN
eurjchem-169	182	11	as	as	ADV
eurjchem-169	182	12	far	far	ADV
eurjchem-169	182	13	as	as	ADP
eurjchem-169	182	14	frequencies	frequency	NOUN
eurjchem-169	182	15	,	,	PUNCT
eurjchem-169	182	16	intensities	intensity	NOUN
eurjchem-169	182	17	are	be	AUX
eurjchem-169	182	18	concerned	concern	VERB
eurjchem-169	182	19	.	.	PUNCT
eurjchem-169	183	1	the	the	DET
eurjchem-169	183	2	same	same	ADJ
eurjchem-169	183	3	behavior	behavior	NOUN
eurjchem-169	183	4	was	be	AUX
eurjchem-169	183	5	also	also	ADV
eurjchem-169	183	6	found	find	VERB
eurjchem-169	183	7	in	in	ADP
eurjchem-169	183	8	n‐methylpyrazole	n‐methylpyrazole	PUNCT
eurjchem-169	184	1	[	[	X
eurjchem-169	184	2	30	30	NUM
eurjchem-169	184	3	]	]	PUNCT
eurjchem-169	184	4	.	.	PUNCT
eurjchem-169	185	1	in	in	ADP
eurjchem-169	185	2	the	the	DET
eurjchem-169	185	3	in‐plane	in‐plane	NOUN
eurjchem-169	185	4	and	and	CCONJ
eurjchem-169	185	5	out‐of	out‐of	ADV
eurjchem-169	185	6	plane	plane	NOUN
eurjchem-169	185	7	deformation	deformation	NOUN
eurjchem-169	185	8	vibration	vibration	NOUN
eurjchem-169	185	9	normally	normally	ADV
eurjchem-169	185	10	observed	observe	VERB
eurjchem-169	185	11	in	in	ADP
eurjchem-169	185	12	the	the	DET
eurjchem-169	185	13	region	region	NOUN
eurjchem-169	185	14	1300‐750	1300‐750	NUM
eurjchem-169	185	15	cm‐1	cm‐1	NOUN
eurjchem-169	185	16	,	,	PUNCT
eurjchem-169	185	17	the	the	DET
eurjchem-169	185	18	bands	band	NOUN
eurjchem-169	185	19	are	be	AUX
eurjchem-169	185	20	sharp	sharp	ADJ
eurjchem-169	185	21	but	but	CCONJ
eurjchem-169	185	22	are	be	AUX
eurjchem-169	185	23	weak	weak	ADJ
eurjchem-169	185	24	to	to	ADP
eurjchem-169	185	25	medium	medium	ADJ
eurjchem-169	185	26	intensity	intensity	NOUN
eurjchem-169	185	27	.	.	PUNCT
eurjchem-169	186	1	the	the	DET
eurjchem-169	186	2	c‐h	c‐h	PROPN
eurjchem-169	186	3	in‐plane	in‐plane	ADJ
eurjchem-169	186	4	bending	bending	NOUN
eurjchem-169	186	5	vibration	vibration	NOUN
eurjchem-169	186	6	is	be	AUX
eurjchem-169	186	7	computed	compute	VERB
eurjchem-169	186	8	at	at	ADP
eurjchem-169	186	9	1131	1131	NUM
eurjchem-169	186	10	cm‐1	cm‐1	NOUN
eurjchem-169	186	11	(	(	PUNCT
eurjchem-169	186	12	mode	mode	NOUN
eurjchem-169	186	13	no	no	INTJ
eurjchem-169	186	14	.	.	NOUN
eurjchem-169	186	15	28	28	NUM
eurjchem-169	186	16	)	)	PUNCT
eurjchem-169	186	17	by	by	ADP
eurjchem-169	186	18	b3lyp	b3lyp	NUM
eurjchem-169	186	19	method	method	NOUN
eurjchem-169	186	20	.	.	PUNCT
eurjchem-169	187	1	the	the	DET
eurjchem-169	187	2	recorded	record	VERB
eurjchem-169	187	3	ft‐ir	ft‐ir	NOUN
eurjchem-169	187	4	/	/	SYM
eurjchem-169	187	5	ft‐raman	ft‐raman	PROPN
eurjchem-169	187	6	spectrum	spectrum	NOUN
eurjchem-169	187	7	does	do	AUX
eurjchem-169	187	8	not	not	PART
eurjchem-169	187	9	show	show	VERB
eurjchem-169	187	10	any	any	DET
eurjchem-169	187	11	such	such	ADJ
eurjchem-169	187	12	band	band	NOUN
eurjchem-169	187	13	.	.	PUNCT
eurjchem-169	188	1	the	the	DET
eurjchem-169	188	2	theoretically	theoretically	ADV
eurjchem-169	188	3	computed	compute	VERB
eurjchem-169	188	4	wavenumber	wavenumber	NOUN
eurjchem-169	188	5	at	at	ADP
eurjchem-169	188	6	860	860	NUM
eurjchem-169	188	7	cm‐1	cm‐1	NOUN
eurjchem-169	188	8	(	(	PUNCT
eurjchem-169	188	9	mode	mode	NOUN
eurjchem-169	188	10	no	no	INTJ
eurjchem-169	188	11	.	.	PROPN
eurjchem-169	188	12	35	35	NUM
eurjchem-169	188	13	)	)	PUNCT
eurjchem-169	188	14	by	by	ADP
eurjchem-169	188	15	b3lyp	b3lyp	SYM
eurjchem-169	188	16	method	method	NOUN
eurjchem-169	188	17	is	be	AUX
eurjchem-169	188	18	assigned	assign	VERB
eurjchem-169	188	19	to	to	ADP
eurjchem-169	188	20	c‐h	c‐h	PROPN
eurjchem-169	188	21	out‐of‐plane	out‐of‐plane	NOUN
eurjchem-169	188	22	bending	bend	VERB
eurjchem-169	188	23	vibration	vibration	NOUN
eurjchem-169	188	24	which	which	PRON
eurjchem-169	188	25	exactly	exactly	ADV
eurjchem-169	188	26	142	142	NUM
eurjchem-169	188	27	chamundeeswari	chamundeeswari	X
eurjchem-169	188	28	et	et	PROPN
eurjchem-169	188	29	al	al	PROPN
eurjchem-169	188	30	.	.	PUNCT
eurjchem-169	188	31	/	/	SYM
eurjchem-169	188	32	european	european	PROPN
eurjchem-169	188	33	journal	journal	PROPN
eurjchem-169	188	34	of	of	ADP
eurjchem-169	188	35	chemistry	chemistry	NOUN
eurjchem-169	188	36	2	2	NUM
eurjchem-169	188	37	(	(	PUNCT
eurjchem-169	188	38	2	2	NUM
eurjchem-169	188	39	)	)	PUNCT
eurjchem-169	188	40	(	(	PUNCT
eurjchem-169	188	41	2011	2011	NUM
eurjchem-169	188	42	)	)	PUNCT
eurjchem-169	188	43	136‐145	136‐145	PROPN
eurjchem-169	188	44	correlates	correlate	VERB
eurjchem-169	188	45	well	well	ADV
eurjchem-169	188	46	with	with	ADP
eurjchem-169	188	47	ft‐ir	ft‐ir	ADJ
eurjchem-169	188	48	band	band	NOUN
eurjchem-169	188	49	at	at	ADP
eurjchem-169	188	50	864	864	NUM
eurjchem-169	188	51	cm‐1	cm‐1	NOUN
eurjchem-169	188	52	and	and	CCONJ
eurjchem-169	188	53	ft‐raman	ft‐raman	ADJ
eurjchem-169	188	54	band	band	NOUN
eurjchem-169	188	55	at	at	ADP
eurjchem-169	188	56	863	863	NUM
eurjchem-169	188	57	cm‐1	cm‐1	NOUN
eurjchem-169	188	58	.	.	PUNCT
eurjchem-169	189	1	3.4.3	3.4.3	X
eurjchem-169	189	2	.	.	PUNCT
eurjchem-169	189	3	ch2	ch2	PROPN
eurjchem-169	189	4	group	group	NOUN
eurjchem-169	189	5	vibrations	vibration	NOUN
eurjchem-169	189	6	for	for	ADP
eurjchem-169	189	7	the	the	DET
eurjchem-169	189	8	assignments	assignment	NOUN
eurjchem-169	189	9	of	of	ADP
eurjchem-169	189	10	ch2	ch2	PROPN
eurjchem-169	189	11	group	group	PROPN
eurjchem-169	189	12	frequencies	frequency	NOUN
eurjchem-169	189	13	,	,	PUNCT
eurjchem-169	189	14	basically	basically	ADV
eurjchem-169	189	15	six	six	NUM
eurjchem-169	189	16	fundamentals	fundamental	NOUN
eurjchem-169	189	17	can	can	AUX
eurjchem-169	189	18	be	be	AUX
eurjchem-169	189	19	associated	associate	VERB
eurjchem-169	189	20	to	to	ADP
eurjchem-169	189	21	each	each	DET
eurjchem-169	189	22	ch2	ch2	PROPN
eurjchem-169	189	23	group	group	NOUN
eurjchem-169	189	24	namely	namely	ADV
eurjchem-169	189	25	,	,	PUNCT
eurjchem-169	189	26	ch2	ch2	PROPN
eurjchem-169	189	27	sym‐symmetric	sym‐symmetric	PROPN
eurjchem-169	189	28	stretch	stretch	PROPN
eurjchem-169	189	29	,	,	PUNCT
eurjchem-169	189	30	ch2‐asym	ch2‐asym	PROPN
eurjchem-169	189	31	,	,	PUNCT
eurjchem-169	189	32	asymmetric	asymmetric	ADJ
eurjchem-169	189	33	stretch	stretch	NOUN
eurjchem-169	189	34	,	,	PUNCT
eurjchem-169	189	35	ch2	ch2	PROPN
eurjchem-169	189	36	scis	scis	PROPN
eurjchem-169	189	37	,	,	PUNCT
eurjchem-169	189	38	scissoring	scissoring	NOUN
eurjchem-169	189	39	and	and	CCONJ
eurjchem-169	189	40	ch2	ch2	NOUN
eurjchem-169	189	41	rock	rock	NOUN
eurjchem-169	189	42	,	,	PUNCT
eurjchem-169	189	43	rocking	rock	VERB
eurjchem-169	189	44	modes	mode	NOUN
eurjchem-169	189	45	which	which	PRON
eurjchem-169	189	46	belong	belong	VERB
eurjchem-169	189	47	to	to	ADP
eurjchem-169	189	48	in‐plane	in‐plane	ADJ
eurjchem-169	189	49	vibrations	vibration	NOUN
eurjchem-169	189	50	of	of	ADP
eurjchem-169	189	51	a	a	DET
eurjchem-169	189	52	’	'	PUNCT
eurjchem-169	189	53	species	specie	NOUN
eurjchem-169	189	54	.	.	PUNCT
eurjchem-169	190	1	in	in	ADP
eurjchem-169	190	2	addition	addition	NOUN
eurjchem-169	190	3	to	to	ADP
eurjchem-169	190	4	that	that	DET
eurjchem-169	190	5	ch2	ch2	PROPN
eurjchem-169	190	6	wag	wag	VERB
eurjchem-169	190	7	,	,	PUNCT
eurjchem-169	190	8	wagging	wagging	NOUN
eurjchem-169	190	9	and	and	CCONJ
eurjchem-169	190	10	ch2	ch2	NOUN
eurjchem-169	190	11	twist	twist	NOUN
eurjchem-169	190	12	,	,	PUNCT
eurjchem-169	190	13	twisting	twist	VERB
eurjchem-169	190	14	modes	mode	NOUN
eurjchem-169	190	15	of	of	ADP
eurjchem-169	190	16	ch2	ch2	PROPN
eurjchem-169	190	17	group	group	PROPN
eurjchem-169	190	18	would	would	AUX
eurjchem-169	190	19	be	be	AUX
eurjchem-169	190	20	expected	expect	VERB
eurjchem-169	190	21	to	to	PART
eurjchem-169	190	22	be	be	AUX
eurjchem-169	190	23	out‐of‐plane	out‐of‐plane	PROPN
eurjchem-169	190	24	bending	bend	VERB
eurjchem-169	190	25	vibrations	vibration	NOUN
eurjchem-169	190	26	of	of	ADP
eurjchem-169	190	27	a	a	DET
eurjchem-169	190	28	’’	’'	PUNCT
eurjchem-169	190	29	species	specie	NOUN
eurjchem-169	190	30	.	.	PUNCT
eurjchem-169	191	1	the	the	DET
eurjchem-169	191	2	c‐h	c‐h	PROPN
eurjchem-169	191	3	stretching	stretch	VERB
eurjchem-169	191	4	vibrations	vibration	NOUN
eurjchem-169	191	5	of	of	ADP
eurjchem-169	191	6	the	the	DET
eurjchem-169	191	7	methylene	methylene	NOUN
eurjchem-169	191	8	group	group	NOUN
eurjchem-169	191	9	are	be	AUX
eurjchem-169	191	10	at	at	ADP
eurjchem-169	191	11	lower	low	ADJ
eurjchem-169	191	12	frequencies	frequency	NOUN
eurjchem-169	191	13	than	than	ADP
eurjchem-169	191	14	those	those	PRON
eurjchem-169	191	15	of	of	ADP
eurjchem-169	191	16	the	the	DET
eurjchem-169	191	17	aromatic	aromatic	ADJ
eurjchem-169	191	18	c‐h	c‐h	PROPN
eurjchem-169	191	19	ring	ring	NOUN
eurjchem-169	191	20	stretching	stretching	NOUN
eurjchem-169	191	21	.	.	PUNCT
eurjchem-169	192	1	the	the	DET
eurjchem-169	192	2	asymmetric	asymmetric	ADJ
eurjchem-169	192	3	ch2	ch2	PROPN
eurjchem-169	192	4	stretching	stretch	VERB
eurjchem-169	192	5	vibration	vibration	NOUN
eurjchem-169	192	6	is	be	AUX
eurjchem-169	192	7	generally	generally	ADV
eurjchem-169	192	8	observed	observe	VERB
eurjchem-169	192	9	in	in	ADP
eurjchem-169	192	10	the	the	DET
eurjchem-169	192	11	region	region	NOUN
eurjchem-169	192	12	3000‐2900	3000‐2900	NUM
eurjchem-169	192	13	cm‐1	cm‐1	NOUN
eurjchem-169	192	14	,	,	PUNCT
eurjchem-169	192	15	while	while	SCONJ
eurjchem-169	192	16	the	the	DET
eurjchem-169	192	17	ch2	ch2	PROPN
eurjchem-169	192	18	symmetric	symmetric	PROPN
eurjchem-169	192	19	stretch	stretch	PROPN
eurjchem-169	192	20	will	will	AUX
eurjchem-169	192	21	appear	appear	VERB
eurjchem-169	192	22	between	between	ADP
eurjchem-169	192	23	2900‐2800	2900‐2800	NUM
eurjchem-169	192	24	cm‐1	cm‐1	NOUN
eurjchem-169	193	1	[	[	X
eurjchem-169	193	2	31,32	31,32	NUM
eurjchem-169	193	3	]	]	PUNCT
eurjchem-169	193	4	.	.	PUNCT
eurjchem-169	194	1	the	the	DET
eurjchem-169	194	2	ch2	ch2	PROPN
eurjchem-169	194	3	asymmetric	asymmetric	PROPN
eurjchem-169	194	4	and	and	CCONJ
eurjchem-169	194	5	symmetric	symmetric	ADJ
eurjchem-169	194	6	stretching	stretch	VERB
eurjchem-169	194	7	vibrations	vibration	NOUN
eurjchem-169	194	8	computed	compute	VERB
eurjchem-169	194	9	by	by	ADP
eurjchem-169	194	10	b3lyp	b3lyp	SYM
eurjchem-169	194	11	method	method	NOUN
eurjchem-169	194	12	at	at	ADP
eurjchem-169	194	13	3059	3059	NUM
eurjchem-169	194	14	and	and	CCONJ
eurjchem-169	194	15	2911	2911	NUM
eurjchem-169	194	16	cm‐1	cm‐1	NOUN
eurjchem-169	194	17	(	(	PUNCT
eurjchem-169	194	18	mode	mode	PROPN
eurjchem-169	194	19	nos	nos	PROPN
eurjchem-169	194	20	.	.	PROPN
eurjchem-169	194	21	3	3	NUM
eurjchem-169	194	22	and	and	CCONJ
eurjchem-169	194	23	8)	8)	NUM
eurjchem-169	194	24	are	be	AUX
eurjchem-169	194	25	assigned	assign	VERB
eurjchem-169	194	26	to	to	ADP
eurjchem-169	194	27	ch2	ch2	PROPN
eurjchem-169	194	28	asymmetric	asymmetric	ADJ
eurjchem-169	194	29	stretching	stretch	VERB
eurjchem-169	194	30	modes	mode	NOUN
eurjchem-169	194	31	of	of	ADP
eurjchem-169	194	32	c14‐h2	c14‐h2	NOUN
eurjchem-169	194	33	and	and	CCONJ
eurjchem-169	194	34	c17‐h2	c17‐h2	PROPN
eurjchem-169	194	35	units	unit	NOUN
eurjchem-169	194	36	.	.	PUNCT
eurjchem-169	195	1	the	the	DET
eurjchem-169	195	2	bands	band	NOUN
eurjchem-169	195	3	at	at	ADP
eurjchem-169	195	4	2983	2983	NUM
eurjchem-169	195	5	,	,	PUNCT
eurjchem-169	195	6	2885	2885	NUM
eurjchem-169	195	7	cm‐1	cm‐1	NOUN
eurjchem-169	195	8	in	in	ADP
eurjchem-169	195	9	ft‐raman	ft‐raman	PROPN
eurjchem-169	195	10	spectrum	spectrum	PROPN
eurjchem-169	195	11	are	be	AUX
eurjchem-169	195	12	assigned	assign	VERB
eurjchem-169	195	13	to	to	PART
eurjchem-169	195	14	ch2	ch2	VERB
eurjchem-169	195	15	symmetric	symmetric	ADJ
eurjchem-169	195	16	stretching	stretching	NOUN
eurjchem-169	195	17	vibrations	vibration	NOUN
eurjchem-169	195	18	.	.	PUNCT
eurjchem-169	196	1	the	the	DET
eurjchem-169	196	2	band	band	NOUN
eurjchem-169	196	3	at	at	ADP
eurjchem-169	196	4	3100	3100	NUM
eurjchem-169	196	5	cm‐1	cm‐1	NOUN
eurjchem-169	196	6	as	as	ADP
eurjchem-169	196	7	a	a	DET
eurjchem-169	196	8	medium	medium	ADJ
eurjchem-169	196	9	band	band	NOUN
eurjchem-169	196	10	is	be	AUX
eurjchem-169	196	11	assigned	assign	VERB
eurjchem-169	196	12	to	to	ADP
eurjchem-169	196	13	ch3	ch3	PROPN
eurjchem-169	196	14	asymmetric	asymmetric	ADJ
eurjchem-169	196	15	stretching	stretch	VERB
eurjchem-169	196	16	vibration	vibration	NOUN
eurjchem-169	196	17	.	.	PUNCT
eurjchem-169	197	1	the	the	DET
eurjchem-169	197	2	theoretically	theoretically	ADV
eurjchem-169	197	3	computed	compute	VERB
eurjchem-169	197	4	wavenumbers	wavenumber	NOUN
eurjchem-169	197	5	at	at	ADP
eurjchem-169	197	6	2987	2987	NUM
eurjchem-169	197	7	and	and	CCONJ
eurjchem-169	197	8	2878	2878	NUM
eurjchem-169	197	9	cm‐1	cm‐1	NOUN
eurjchem-169	197	10	(	(	PUNCT
eurjchem-169	197	11	mode	mode	PROPN
eurjchem-169	197	12	nos	nos	PROPN
eurjchem-169	197	13	.	.	PROPN
eurjchem-169	197	14	5	5	NUM
eurjchem-169	197	15	and	and	CCONJ
eurjchem-169	197	16	9	9	NUM
eurjchem-169	197	17	)	)	PUNCT
eurjchem-169	197	18	,	,	PUNCT
eurjchem-169	197	19	show	show	VERB
eurjchem-169	197	20	excellent	excellent	ADJ
eurjchem-169	197	21	agreement	agreement	NOUN
eurjchem-169	197	22	with	with	ADP
eurjchem-169	197	23	the	the	DET
eurjchem-169	197	24	experimental	experimental	ADJ
eurjchem-169	197	25	data	datum	NOUN
eurjchem-169	197	26	.	.	PUNCT
eurjchem-169	198	1	in	in	ADP
eurjchem-169	198	2	the	the	DET
eurjchem-169	198	3	present	present	ADJ
eurjchem-169	198	4	assignment	assignment	NOUN
eurjchem-169	198	5	,	,	PUNCT
eurjchem-169	198	6	the	the	DET
eurjchem-169	198	7	ch2	ch2	NOUN
eurjchem-169	198	8	bending	bend	VERB
eurjchem-169	198	9	modes	mode	NOUN
eurjchem-169	198	10	follow	follow	VERB
eurjchem-169	198	11	,	,	PUNCT
eurjchem-169	198	12	in	in	ADP
eurjchem-169	198	13	decreasing	decrease	VERB
eurjchem-169	198	14	wavenumber	wavenumber	NOUN
eurjchem-169	198	15	,	,	PUNCT
eurjchem-169	198	16	the	the	DET
eurjchem-169	198	17	general	general	ADJ
eurjchem-169	198	18	order	order	NOUN
eurjchem-169	198	19	ch2	ch2	PROPN
eurjchem-169	198	20	deformation	deformation	NOUN
eurjchem-169	198	21	>	>	X
eurjchem-169	198	22	ch2	ch2	PROPN
eurjchem-169	198	23	wagging	wag	VERB
eurjchem-169	198	24	>	>	PUNCT
eurjchem-169	198	25	ch2	ch2	PROPN
eurjchem-169	198	26	twist	twist	PROPN
eurjchem-169	198	27	>	>	X
eurjchem-169	198	28	ch2	ch2	PROPN
eurjchem-169	198	29	rock	rock	PROPN
eurjchem-169	198	30	.	.	PUNCT
eurjchem-169	199	1	since	since	SCONJ
eurjchem-169	199	2	the	the	DET
eurjchem-169	199	3	bending	bend	VERB
eurjchem-169	199	4	modes	mode	NOUN
eurjchem-169	199	5	involving	involve	VERB
eurjchem-169	199	6	hydrogen	hydrogen	NOUN
eurjchem-169	199	7	atom	atom	NOUN
eurjchem-169	199	8	attached	attach	VERB
eurjchem-169	199	9	to	to	ADP
eurjchem-169	199	10	the	the	DET
eurjchem-169	199	11	central	central	ADJ
eurjchem-169	199	12	carbon	carbon	NOUN
eurjchem-169	199	13	falls	fall	VERB
eurjchem-169	199	14	into	into	ADP
eurjchem-169	199	15	the	the	DET
eurjchem-169	199	16	1450‐875	1450‐875	NUM
eurjchem-169	199	17	cm‐1	cm‐1	NOUN
eurjchem-169	199	18	range	range	NOUN
eurjchem-169	199	19	there	there	PRON
eurjchem-169	199	20	is	be	VERB
eurjchem-169	199	21	extensive	extensive	ADJ
eurjchem-169	199	22	vibrational	vibrational	ADJ
eurjchem-169	199	23	coupling	coupling	NOUN
eurjchem-169	199	24	of	of	ADP
eurjchem-169	199	25	these	these	DET
eurjchem-169	199	26	modes	mode	NOUN
eurjchem-169	199	27	with	with	ADP
eurjchem-169	199	28	ch2	ch2	NOUN
eurjchem-169	199	29	deformations	deformation	NOUN
eurjchem-169	199	30	particularly	particularly	ADV
eurjchem-169	199	31	with	with	ADP
eurjchem-169	199	32	the	the	DET
eurjchem-169	199	33	ch2	ch2	NOUN
eurjchem-169	199	34	twist	twist	NOUN
eurjchem-169	199	35	.	.	PUNCT
eurjchem-169	200	1	it	it	PRON
eurjchem-169	200	2	is	be	AUX
eurjchem-169	200	3	notable	notable	ADJ
eurjchem-169	200	4	that	that	SCONJ
eurjchem-169	200	5	both	both	PRON
eurjchem-169	200	6	ch2	ch2	NOUN
eurjchem-169	200	7	scissoring	scissoring	NOUN
eurjchem-169	200	8	and	and	CCONJ
eurjchem-169	200	9	ch2	ch2	PROPN
eurjchem-169	200	10	rocking	rock	VERB
eurjchem-169	200	11	were	be	AUX
eurjchem-169	200	12	sensitive	sensitive	ADJ
eurjchem-169	200	13	to	to	ADP
eurjchem-169	200	14	the	the	DET
eurjchem-169	200	15	molecular	molecular	ADJ
eurjchem-169	200	16	conformation	conformation	NOUN
eurjchem-169	200	17	.	.	PUNCT
eurjchem-169	201	1	for	for	ADP
eurjchem-169	201	2	cyclohexane	cyclohexane	NOUN
eurjchem-169	201	3	,	,	PUNCT
eurjchem-169	201	4	the	the	DET
eurjchem-169	201	5	ch2	ch2	NOUN
eurjchem-169	201	6	scissoring	scissor	VERB
eurjchem-169	201	7	mode	mode	NOUN
eurjchem-169	201	8	has	have	AUX
eurjchem-169	201	9	been	be	AUX
eurjchem-169	201	10	assigned	assign	VERB
eurjchem-169	201	11	to	to	ADP
eurjchem-169	201	12	the	the	DET
eurjchem-169	201	13	medium	medium	ADJ
eurjchem-169	201	14	intensity	intensity	NOUN
eurjchem-169	201	15	ir	ir	PROPN
eurjchem-169	201	16	band	band	NOUN
eurjchem-169	201	17	at	at	ADP
eurjchem-169	201	18	about	about	ADV
eurjchem-169	201	19	1450	1450	NUM
eurjchem-169	201	20	cm‐1	cm‐1	NOUN
eurjchem-169	202	1	[	[	X
eurjchem-169	202	2	33	33	NUM
eurjchem-169	202	3	]	]	PUNCT
eurjchem-169	202	4	.	.	PUNCT
eurjchem-169	203	1	the	the	DET
eurjchem-169	203	2	ch2	ch2	PROPN
eurjchem-169	203	3	deformation	deformation	NOUN
eurjchem-169	203	4	band	band	NOUN
eurjchem-169	203	5	which	which	PRON
eurjchem-169	203	6	comes	come	VERB
eurjchem-169	203	7	near	near	ADP
eurjchem-169	203	8	1463	1463	NUM
eurjchem-169	203	9	cm‐1	cm‐1	NOUN
eurjchem-169	203	10	in	in	ADP
eurjchem-169	203	11	alkenes	alkene	NOUN
eurjchem-169	203	12	[	[	X
eurjchem-169	203	13	34	34	NUM
eurjchem-169	203	14	]	]	PUNCT
eurjchem-169	203	15	is	be	AUX
eurjchem-169	203	16	lowered	lower	VERB
eurjchem-169	203	17	about	about	ADP
eurjchem-169	203	18	1440	1440	NUM
eurjchem-169	203	19	cm‐1	cm‐1	NOUN
eurjchem-169	203	20	when	when	SCONJ
eurjchem-169	203	21	the	the	DET
eurjchem-169	203	22	ch2	ch2	PROPN
eurjchem-169	203	23	group	group	NOUN
eurjchem-169	203	24	is	be	AUX
eurjchem-169	203	25	next	next	ADJ
eurjchem-169	203	26	to	to	ADP
eurjchem-169	203	27	a	a	DET
eurjchem-169	203	28	double	double	ADJ
eurjchem-169	203	29	or	or	CCONJ
eurjchem-169	203	30	triple	triple	ADJ
eurjchem-169	203	31	bond	bond	NOUN
eurjchem-169	203	32	.	.	PUNCT
eurjchem-169	204	1	a	a	DET
eurjchem-169	204	2	carbonyl	carbonyl	NOUN
eurjchem-169	204	3	,	,	PUNCT
eurjchem-169	204	4	nitrile	nitrile	ADJ
eurjchem-169	204	5	or	or	CCONJ
eurjchem-169	204	6	nitro	nitro	NOUN
eurjchem-169	204	7	group	group	NOUN
eurjchem-169	204	8	each	each	PRON
eurjchem-169	204	9	lowers	lower	VERB
eurjchem-169	204	10	the	the	DET
eurjchem-169	204	11	wavenumber	wavenumber	NOUN
eurjchem-169	204	12	of	of	ADP
eurjchem-169	204	13	the	the	DET
eurjchem-169	204	14	adjacent	adjacent	ADJ
eurjchem-169	204	15	ch2	ch2	PROPN
eurjchem-169	204	16	group	group	PROPN
eurjchem-169	204	17	[	[	X
eurjchem-169	204	18	35	35	NUM
eurjchem-169	204	19	]	]	PUNCT
eurjchem-169	204	20	to	to	ADP
eurjchem-169	204	21	about	about	ADV
eurjchem-169	204	22	1425	1425	NUM
eurjchem-169	204	23	cm‐1	cm‐1	NOUN
eurjchem-169	204	24	.	.	PUNCT
eurjchem-169	205	1	in	in	ADP
eurjchem-169	205	2	our	our	PRON
eurjchem-169	205	3	title	title	NOUN
eurjchem-169	205	4	molecule	molecule	NOUN
eurjchem-169	205	5	the	the	DET
eurjchem-169	205	6	scaled	scale	VERB
eurjchem-169	205	7	vibrational	vibrational	ADJ
eurjchem-169	205	8	frequencies	frequency	NOUN
eurjchem-169	205	9	computed	compute	VERB
eurjchem-169	205	10	by	by	ADP
eurjchem-169	205	11	b3lyp	b3lyp	SYM
eurjchem-169	205	12	method	method	NOUN
eurjchem-169	205	13	at	at	ADP
eurjchem-169	205	14	1468	1468	NUM
eurjchem-169	205	15	and	and	CCONJ
eurjchem-169	205	16	1424	1424	NUM
eurjchem-169	205	17	cm‐1	cm‐1	NOUN
eurjchem-169	205	18	(	(	PUNCT
eurjchem-169	205	19	mode	mode	PROPN
eurjchem-169	205	20	nos	nos	PROPN
eurjchem-169	205	21	.	.	PROPN
eurjchem-169	205	22	12	12	NUM
eurjchem-169	205	23	and	and	CCONJ
eurjchem-169	205	24	16	16	NUM
eurjchem-169	205	25	)	)	PUNCT
eurjchem-169	205	26	are	be	AUX
eurjchem-169	205	27	assigned	assign	VERB
eurjchem-169	205	28	to	to	PART
eurjchem-169	205	29	ch2	ch2	VERB
eurjchem-169	205	30	scissoring	scissor	VERB
eurjchem-169	205	31	modes	mode	NOUN
eurjchem-169	205	32	of	of	ADP
eurjchem-169	205	33	c17‐h2	c17‐h2	PROPN
eurjchem-169	205	34	and	and	CCONJ
eurjchem-169	205	35	c14‐h2	c14‐h2	NUM
eurjchem-169	205	36	units	unit	NOUN
eurjchem-169	205	37	which	which	PRON
eurjchem-169	205	38	show	show	VERB
eurjchem-169	205	39	good	good	ADJ
eurjchem-169	205	40	correlation	correlation	NOUN
eurjchem-169	205	41	with	with	ADP
eurjchem-169	205	42	recorded	record	VERB
eurjchem-169	205	43	spectrum	spectrum	NOUN
eurjchem-169	205	44	at	at	ADP
eurjchem-169	205	45	1473	1473	NUM
eurjchem-169	205	46	cm‐1	cm‐1	PROPN
eurjchem-169	205	47	in	in	ADP
eurjchem-169	205	48	ft‐ir	ft‐ir	NOUN
eurjchem-169	205	49	,	,	PUNCT
eurjchem-169	205	50	1467	1467	NUM
eurjchem-169	205	51	cm‐1	cm‐1	NOUN
eurjchem-169	205	52	in	in	ADP
eurjchem-169	205	53	ft‐	ft‐	PROPN
eurjchem-169	205	54	raman	raman	NOUN
eurjchem-169	205	55	spectrum	spectrum	NOUN
eurjchem-169	205	56	.	.	PUNCT
eurjchem-169	206	1	the	the	DET
eurjchem-169	206	2	computed	computed	ADJ
eurjchem-169	206	3	wavenumber	wavenumber	NOUN
eurjchem-169	206	4	by	by	ADP
eurjchem-169	206	5	b3lyp	b3lyp	PROPN
eurjchem-169	206	6	method	method	NOUN
eurjchem-169	206	7	at	at	ADP
eurjchem-169	206	8	1409	1409	NUM
eurjchem-169	206	9	and	and	CCONJ
eurjchem-169	206	10	1345	1345	NUM
eurjchem-169	206	11	cm‐1	cm‐1	NOUN
eurjchem-169	206	12	(	(	PUNCT
eurjchem-169	206	13	mode	mode	PROPN
eurjchem-169	206	14	nos	nos	PROPN
eurjchem-169	206	15	.	.	PROPN
eurjchem-169	206	16	17	17	NUM
eurjchem-169	206	17	and	and	CCONJ
eurjchem-169	206	18	21	21	NUM
eurjchem-169	206	19	)	)	PUNCT
eurjchem-169	206	20	are	be	AUX
eurjchem-169	206	21	assigned	assign	VERB
eurjchem-169	206	22	to	to	PART
eurjchem-169	206	23	ch2	ch2	VERB
eurjchem-169	206	24	wagging	wag	VERB
eurjchem-169	206	25	vibration	vibration	NOUN
eurjchem-169	206	26	of	of	ADP
eurjchem-169	206	27	c17‐h2	c17‐h2	PROPN
eurjchem-169	206	28	and	and	CCONJ
eurjchem-169	206	29	c14‐h2	c14‐h2	NUM
eurjchem-169	206	30	units	unit	NOUN
eurjchem-169	206	31	.	.	PUNCT
eurjchem-169	207	1	the	the	DET
eurjchem-169	207	2	ch2	ch2	PROPN
eurjchem-169	207	3	twisting	twisting	NOUN
eurjchem-169	207	4	vibrations	vibration	NOUN
eurjchem-169	207	5	observed	observe	VERB
eurjchem-169	207	6	as	as	ADP
eurjchem-169	207	7	a	a	DET
eurjchem-169	207	8	strong	strong	ADJ
eurjchem-169	207	9	band	band	NOUN
eurjchem-169	207	10	in	in	ADP
eurjchem-169	207	11	ft‐ir	ft‐ir	NOUN
eurjchem-169	207	12	spectrum	spectrum	NOUN
eurjchem-169	207	13	at	at	ADP
eurjchem-169	207	14	1265	1265	NUM
eurjchem-169	207	15	cm‐1	cm‐1	NOUN
eurjchem-169	207	16	and	and	CCONJ
eurjchem-169	207	17	1268	1268	NUM
eurjchem-169	207	18	cm‐1	cm‐1	NOUN
eurjchem-169	207	19	as	as	ADP
eurjchem-169	207	20	a	a	DET
eurjchem-169	207	21	very	very	ADV
eurjchem-169	207	22	strong	strong	ADJ
eurjchem-169	207	23	band	band	NOUN
eurjchem-169	207	24	in	in	ADP
eurjchem-169	207	25	ft‐raman	ft‐raman	PROPN
eurjchem-169	207	26	spectrum	spectrum	PROPN
eurjchem-169	207	27	are	be	AUX
eurjchem-169	207	28	assigned	assign	VERB
eurjchem-169	207	29	to	to	PART
eurjchem-169	207	30	ch2	ch2	VERB
eurjchem-169	207	31	twisting	twisting	NOUN
eurjchem-169	207	32	vibrations	vibration	NOUN
eurjchem-169	207	33	.	.	PUNCT
eurjchem-169	208	1	the	the	DET
eurjchem-169	208	2	theoretically	theoretically	ADV
eurjchem-169	208	3	computed	compute	VERB
eurjchem-169	208	4	wavenumber	wavenumber	NOUN
eurjchem-169	208	5	by	by	ADP
eurjchem-169	208	6	b3lyp	b3lyp	PROPN
eurjchem-169	208	7	method	method	NOUN
eurjchem-169	208	8	at	at	ADP
eurjchem-169	208	9	1263	1263	NUM
eurjchem-169	208	10	and	and	CCONJ
eurjchem-169	208	11	1227	1227	NUM
eurjchem-169	208	12	cm‐1	cm‐1	NOUN
eurjchem-169	208	13	(	(	PUNCT
eurjchem-169	208	14	mode	mode	PROPN
eurjchem-169	208	15	nos	nos	PROPN
eurjchem-169	208	16	.	.	PROPN
eurjchem-169	208	17	23	23	NUM
eurjchem-169	208	18	and	and	CCONJ
eurjchem-169	208	19	25	25	NUM
eurjchem-169	208	20	)	)	PUNCT
eurjchem-169	208	21	exactly	exactly	ADV
eurjchem-169	208	22	correlates	correlate	VERB
eurjchem-169	208	23	with	with	ADP
eurjchem-169	208	24	experimental	experimental	ADJ
eurjchem-169	208	25	observations	observation	NOUN
eurjchem-169	208	26	.	.	PUNCT
eurjchem-169	209	1	the	the	DET
eurjchem-169	209	2	ch2	ch2	PROPN
eurjchem-169	209	3	rocking	rock	VERB
eurjchem-169	209	4	vibrations	vibration	NOUN
eurjchem-169	209	5	computed	compute	VERB
eurjchem-169	209	6	by	by	ADP
eurjchem-169	209	7	b3lyp	b3lyp	SYM
eurjchem-169	209	8	method	method	NOUN
eurjchem-169	209	9	show	show	VERB
eurjchem-169	209	10	good	good	ADJ
eurjchem-169	209	11	agreement	agreement	NOUN
eurjchem-169	209	12	with	with	ADP
eurjchem-169	209	13	experimental	experimental	ADJ
eurjchem-169	209	14	observations	observation	NOUN
eurjchem-169	209	15	.	.	PUNCT
eurjchem-169	210	1	3.4.4	3.4.4	X
eurjchem-169	210	2	.	.	PUNCT
eurjchem-169	211	1	no2	no2	NOUN
eurjchem-169	211	2	vibrations	vibration	VERB
eurjchem-169	211	3	the	the	DET
eurjchem-169	211	4	molecule	molecule	NOUN
eurjchem-169	211	5	with	with	ADP
eurjchem-169	211	6	no2	no2	PROPN
eurjchem-169	211	7	group	group	NOUN
eurjchem-169	211	8	possesses	possess	VERB
eurjchem-169	211	9	no2	no2	PROPN
eurjchem-169	211	10	asymmetric	asymmetric	ADJ
eurjchem-169	211	11	stretching	stretch	VERB
eurjchem-169	211	12	vibration	vibration	NOUN
eurjchem-169	211	13	band	band	NOUN
eurjchem-169	211	14	in	in	ADP
eurjchem-169	211	15	the	the	DET
eurjchem-169	211	16	range	range	NOUN
eurjchem-169	211	17	1625‐1540	1625‐1540	NUM
eurjchem-169	211	18	cm‐1	cm‐1	NOUN
eurjchem-169	211	19	and	and	CCONJ
eurjchem-169	211	20	that	that	PRON
eurjchem-169	211	21	of	of	ADP
eurjchem-169	211	22	the	the	DET
eurjchem-169	211	23	symmetric	symmetric	ADJ
eurjchem-169	211	24	stretching	stretching	NOUN
eurjchem-169	211	25	vibration	vibration	NOUN
eurjchem-169	211	26	in	in	ADP
eurjchem-169	211	27	the	the	DET
eurjchem-169	211	28	range	range	NOUN
eurjchem-169	211	29	1400‐1360	1400‐1360	NUM
eurjchem-169	211	30	cm‐1	cm‐1	NOUN
eurjchem-169	212	1	[	[	X
eurjchem-169	212	2	36	36	NUM
eurjchem-169	212	3	]	]	PUNCT
eurjchem-169	212	4	.	.	PUNCT
eurjchem-169	213	1	the	the	DET
eurjchem-169	213	2	medium	medium	ADJ
eurjchem-169	213	3	strong	strong	ADJ
eurjchem-169	213	4	ft‐ir	ft‐ir	ADJ
eurjchem-169	213	5	band	band	NOUN
eurjchem-169	213	6	at	at	ADP
eurjchem-169	213	7	1535	1535	NUM
eurjchem-169	213	8	cm‐1	cm‐1	NOUN
eurjchem-169	213	9	and	and	CCONJ
eurjchem-169	213	10	1533	1533	NUM
eurjchem-169	213	11	cm‐1	cm‐1	NOUN
eurjchem-169	213	12	as	as	ADP
eurjchem-169	213	13	a	a	DET
eurjchem-169	213	14	very	very	ADV
eurjchem-169	213	15	strong	strong	ADJ
eurjchem-169	213	16	band	band	NOUN
eurjchem-169	213	17	in	in	ADP
eurjchem-169	213	18	ft‐raman	ft‐raman	PROPN
eurjchem-169	213	19	spectrum	spectrum	PROPN
eurjchem-169	213	20	are	be	AUX
eurjchem-169	213	21	assigned	assign	VERB
eurjchem-169	213	22	to	to	ADP
eurjchem-169	213	23	no2	no2	PROPN
eurjchem-169	213	24	asymmetric	asymmetric	ADJ
eurjchem-169	213	25	stretching	stretch	VERB
eurjchem-169	213	26	vibration	vibration	NOUN
eurjchem-169	213	27	for	for	ADP
eurjchem-169	213	28	mtd	mtd	PROPN
eurjchem-169	213	29	molecule	molecule	NOUN
eurjchem-169	213	30	,	,	PUNCT
eurjchem-169	213	31	the	the	DET
eurjchem-169	213	32	theoretically	theoretically	ADV
eurjchem-169	213	33	computed	compute	VERB
eurjchem-169	213	34	wavenumber	wavenumber	NOUN
eurjchem-169	213	35	at	at	ADP
eurjchem-169	213	36	1544	1544	NUM
eurjchem-169	213	37	cm‐1	cm‐1	NOUN
eurjchem-169	213	38	(	(	PUNCT
eurjchem-169	213	39	mode	mode	NOUN
eurjchem-169	213	40	no	no	INTJ
eurjchem-169	213	41	.	.	PROPN
eurjchem-169	213	42	10	10	NUM
eurjchem-169	213	43	)	)	PUNCT
eurjchem-169	213	44	as	as	ADP
eurjchem-169	213	45	a	a	DET
eurjchem-169	213	46	strong	strong	ADJ
eurjchem-169	213	47	intensity	intensity	NOUN
eurjchem-169	213	48	shows	show	VERB
eurjchem-169	213	49	good	good	ADJ
eurjchem-169	213	50	correlation	correlation	NOUN
eurjchem-169	213	51	with	with	ADP
eurjchem-169	213	52	experimental	experimental	ADJ
eurjchem-169	213	53	data	datum	NOUN
eurjchem-169	213	54	as	as	SCONJ
eurjchem-169	213	55	shown	show	VERB
eurjchem-169	213	56	in	in	ADP
eurjchem-169	213	57	table	table	NOUN
eurjchem-169	213	58	3	3	NUM
eurjchem-169	213	59	.	.	PUNCT
eurjchem-169	214	1	the	the	DET
eurjchem-169	214	2	symmetric	symmetric	ADJ
eurjchem-169	214	3	no2	no2	NOUN
eurjchem-169	214	4	stretching	stretch	VERB
eurjchem-169	214	5	vibration	vibration	NOUN
eurjchem-169	214	6	computed	compute	VERB
eurjchem-169	214	7	by	by	ADP
eurjchem-169	214	8	b3lyp	b3lyp	SYM
eurjchem-169	214	9	method	method	NOUN
eurjchem-169	214	10	at	at	ADP
eurjchem-169	214	11	1342	1342	NUM
eurjchem-169	214	12	cm‐1	cm‐1	NOUN
eurjchem-169	214	13	(	(	PUNCT
eurjchem-169	214	14	mode	mode	NOUN
eurjchem-169	214	15	no	no	INTJ
eurjchem-169	214	16	.	.	NOUN
eurjchem-169	214	17	22	22	NUM
eurjchem-169	214	18	)	)	PUNCT
eurjchem-169	214	19	,	,	PUNCT
eurjchem-169	214	20	also	also	ADV
eurjchem-169	214	21	shows	show	VERB
eurjchem-169	214	22	good	good	ADJ
eurjchem-169	214	23	agreement	agreement	NOUN
eurjchem-169	214	24	with	with	ADP
eurjchem-169	214	25	literature	literature	NOUN
eurjchem-169	214	26	data	datum	NOUN
eurjchem-169	214	27	[	[	X
eurjchem-169	214	28	35	35	NUM
eurjchem-169	214	29	]	]	PUNCT
eurjchem-169	214	30	,	,	PUNCT
eurjchem-169	214	31	but	but	CCONJ
eurjchem-169	214	32	the	the	DET
eurjchem-169	214	33	recorded	record	VERB
eurjchem-169	214	34	spectrum	spectrum	NOUN
eurjchem-169	214	35	does	do	AUX
eurjchem-169	214	36	not	not	PART
eurjchem-169	214	37	show	show	VERB
eurjchem-169	214	38	any	any	DET
eurjchem-169	214	39	kind	kind	NOUN
eurjchem-169	214	40	of	of	ADP
eurjchem-169	214	41	band	band	NOUN
eurjchem-169	214	42	in	in	ADP
eurjchem-169	214	43	this	this	DET
eurjchem-169	214	44	region	region	NOUN
eurjchem-169	214	45	.	.	PUNCT
eurjchem-169	215	1	aromatic	aromatic	ADJ
eurjchem-169	215	2	nitro	nitro	NOUN
eurjchem-169	215	3	compounds	compound	NOUN
eurjchem-169	215	4	have	have	VERB
eurjchem-169	215	5	a	a	DET
eurjchem-169	215	6	band	band	NOUN
eurjchem-169	215	7	of	of	ADP
eurjchem-169	215	8	weak‐to‐medium	weak‐to‐medium	NOUN
eurjchem-169	215	9	intensity	intensity	NOUN
eurjchem-169	215	10	in	in	ADP
eurjchem-169	215	11	the	the	DET
eurjchem-169	215	12	region	region	NOUN
eurjchem-169	215	13	590‐500	590‐500	NUM
eurjchem-169	215	14	cm‐1	cm‐1	NOUN
eurjchem-169	216	1	[	[	X
eurjchem-169	216	2	35	35	NUM
eurjchem-169	216	3	]	]	PUNCT
eurjchem-169	216	4	due	due	ADP
eurjchem-169	216	5	to	to	ADP
eurjchem-169	216	6	the	the	DET
eurjchem-169	216	7	in‐plane	in‐plane	ADJ
eurjchem-169	216	8	deformation	deformation	NOUN
eurjchem-169	216	9	mode	mode	NOUN
eurjchem-169	216	10	of	of	ADP
eurjchem-169	216	11	no2	no2	PROPN
eurjchem-169	216	12	group	group	NOUN
eurjchem-169	216	13	.	.	PUNCT
eurjchem-169	217	1	in	in	ADP
eurjchem-169	217	2	our	our	PRON
eurjchem-169	217	3	present	present	ADJ
eurjchem-169	217	4	study	study	NOUN
eurjchem-169	217	5	,	,	PUNCT
eurjchem-169	217	6	the	the	DET
eurjchem-169	217	7	medium	medium	ADJ
eurjchem-169	217	8	and	and	CCONJ
eurjchem-169	217	9	very	very	ADV
eurjchem-169	217	10	weak	weak	ADJ
eurjchem-169	217	11	band	band	NOUN
eurjchem-169	217	12	in	in	ADP
eurjchem-169	217	13	ft‐ir	ft‐ir	NOUN
eurjchem-169	217	14	at	at	ADP
eurjchem-169	217	15	559	559	NUM
eurjchem-169	217	16	cm‐1	cm‐1	NOUN
eurjchem-169	217	17	and	and	CCONJ
eurjchem-169	217	18	ft‐	ft‐	VERB
eurjchem-169	217	19	raman	raman	NOUN
eurjchem-169	217	20	spectrum	spectrum	NOUN
eurjchem-169	217	21	at	at	ADP
eurjchem-169	217	22	558	558	NUM
eurjchem-169	217	23	cm‐1	cm‐1	NOUN
eurjchem-169	217	24	are	be	AUX
eurjchem-169	217	25	assigned	assign	VERB
eurjchem-169	217	26	to	to	ADP
eurjchem-169	217	27	c‐no2	c‐no2	NOUN
eurjchem-169	217	28	in‐plane‐	in‐plane‐	ADJ
eurjchem-169	217	29	bending	bend	VERB
eurjchem-169	217	30	vibration	vibration	NOUN
eurjchem-169	217	31	.	.	PUNCT
eurjchem-169	218	1	the	the	DET
eurjchem-169	218	2	theoretically	theoretically	ADV
eurjchem-169	218	3	computed	compute	VERB
eurjchem-169	218	4	wavenumber	wavenumber	NOUN
eurjchem-169	218	5	at	at	ADP
eurjchem-169	218	6	541	541	NUM
eurjchem-169	218	7	cm‐1	cm‐1	NOUN
eurjchem-169	218	8	support	support	VERB
eurjchem-169	218	9	the	the	DET
eurjchem-169	218	10	experimental	experimental	ADJ
eurjchem-169	218	11	wavenumber	wavenumber	NOUN
eurjchem-169	218	12	at	at	ADP
eurjchem-169	218	13	558	558	NUM
eurjchem-169	218	14	cm‐1	cm‐1	NOUN
eurjchem-169	218	15	(	(	PUNCT
eurjchem-169	218	16	mode	mode	NOUN
eurjchem-169	218	17	no	no	INTJ
eurjchem-169	218	18	.	.	PROPN
eurjchem-169	218	19	43	43	NUM
eurjchem-169	218	20	)	)	PUNCT
eurjchem-169	218	21	.	.	PUNCT
eurjchem-169	219	1	the	the	DET
eurjchem-169	219	2	out‐of‐plane	out‐of‐plane	PROPN
eurjchem-169	219	3	deformation	deformation	NOUN
eurjchem-169	219	4	vibrations	vibration	NOUN
eurjchem-169	219	5	have	have	VERB
eurjchem-169	219	6	a	a	DET
eurjchem-169	219	7	weak	weak	ADJ
eurjchem-169	219	8	to	to	ADP
eurjchem-169	219	9	medium	medium	ADJ
eurjchem-169	219	10	absorption	absorption	NOUN
eurjchem-169	219	11	band	band	NOUN
eurjchem-169	219	12	in	in	ADP
eurjchem-169	219	13	the	the	DET
eurjchem-169	219	14	region	region	NOUN
eurjchem-169	219	15	775‐662	775‐662	PROPN
eurjchem-169	219	16	cm‐1	cm‐1	NOUN
eurjchem-169	220	1	[	[	X
eurjchem-169	220	2	35	35	NUM
eurjchem-169	220	3	]	]	PUNCT
eurjchem-169	220	4	.	.	PUNCT
eurjchem-169	221	1	the	the	DET
eurjchem-169	221	2	theoretically	theoretically	ADV
eurjchem-169	221	3	computed	compute	VERB
eurjchem-169	221	4	wavenumber	wavenumber	NOUN
eurjchem-169	221	5	at	at	ADP
eurjchem-169	221	6	853	853	NUM
eurjchem-169	221	7	cm‐1	cm‐1	NOUN
eurjchem-169	221	8	(	(	PUNCT
eurjchem-169	221	9	mode	mode	NOUN
eurjchem-169	221	10	no	no	INTJ
eurjchem-169	221	11	.	.	PROPN
eurjchem-169	221	12	36	36	NUM
eurjchem-169	221	13	)	)	PUNCT
eurjchem-169	221	14	is	be	AUX
eurjchem-169	221	15	assigned	assign	VERB
eurjchem-169	221	16	to	to	ADP
eurjchem-169	221	17	c‐no2	c‐no2	PROPN
eurjchem-169	221	18	out‐of‐plane‐bending	out‐of‐plane‐bende	VERB
eurjchem-169	221	19	vibration	vibration	NOUN
eurjchem-169	221	20	.	.	PUNCT
eurjchem-169	222	1	the	the	DET
eurjchem-169	222	2	deformation	deformation	NOUN
eurjchem-169	222	3	vibrations	vibration	NOUN
eurjchem-169	222	4	of	of	ADP
eurjchem-169	222	5	no2	no2	NOUN
eurjchem-169	222	6	group	group	NOUN
eurjchem-169	222	7	(	(	PUNCT
eurjchem-169	222	8	scissoring	scissor	VERB
eurjchem-169	222	9	,	,	PUNCT
eurjchem-169	222	10	wagging	wagging	NOUN
eurjchem-169	222	11	,	,	PUNCT
eurjchem-169	222	12	rocking	rock	VERB
eurjchem-169	222	13	and	and	CCONJ
eurjchem-169	222	14	twisting	twisting	NOUN
eurjchem-169	222	15	)	)	PUNCT
eurjchem-169	222	16	contribute	contribute	VERB
eurjchem-169	222	17	to	to	ADP
eurjchem-169	222	18	several	several	ADJ
eurjchem-169	222	19	normal	normal	ADJ
eurjchem-169	222	20	modes	mode	NOUN
eurjchem-169	222	21	in	in	ADP
eurjchem-169	222	22	the	the	DET
eurjchem-169	222	23	low	low	ADJ
eurjchem-169	222	24	frequency	frequency	NOUN
eurjchem-169	222	25	region	region	NOUN
eurjchem-169	222	26	.	.	PUNCT
eurjchem-169	223	1	the	the	DET
eurjchem-169	223	2	no2	no2	NOUN
eurjchem-169	223	3	scissoring	scissor	VERB
eurjchem-169	223	4	[	[	X
eurjchem-169	223	5	35	35	NUM
eurjchem-169	223	6	]	]	PUNCT
eurjchem-169	223	7	occurs	occur	VERB
eurjchem-169	223	8	in	in	ADP
eurjchem-169	223	9	the	the	DET
eurjchem-169	223	10	region	region	NOUN
eurjchem-169	223	11	805	805	NUM
eurjchem-169	223	12	±	±	NUM
eurjchem-169	223	13	60	60	NUM
eurjchem-169	223	14	cm‐1	cm‐1	NOUN
eurjchem-169	223	15	.	.	PUNCT
eurjchem-169	224	1	for	for	ADP
eurjchem-169	224	2	nitrobenzene	nitrobenzene	NOUN
eurjchem-169	224	3	[	[	X
eurjchem-169	224	4	35	35	NUM
eurjchem-169	224	5	]	]	PUNCT
eurjchem-169	224	6	,	,	PUNCT
eurjchem-169	224	7	δno2	δno2	PROPN
eurjchem-169	224	8	is	be	AUX
eurjchem-169	224	9	reported	report	VERB
eurjchem-169	224	10	at	at	ADP
eurjchem-169	224	11	852	852	NUM
eurjchem-169	224	12	cm‐1	cm‐1	NOUN
eurjchem-169	224	13	,	,	PUNCT
eurjchem-169	224	14	for	for	ADP
eurjchem-169	224	15	h2c	h2c	NOUN
eurjchem-169	224	16	=	=	SYM
eurjchem-169	224	17	chno2	chno2	PROPN
eurjchem-169	224	18	at	at	ADP
eurjchem-169	224	19	890	890	NUM
eurjchem-169	224	20	cm‐1	cm‐1	NOUN
eurjchem-169	224	21	and	and	CCONJ
eurjchem-169	224	22	for	for	ADP
eurjchem-169	224	23	1,3‐	1,3‐	NUM
eurjchem-169	224	24	dinitrobenzene	dinitrobenzene	NOUN
eurjchem-169	224	25	at	at	ADP
eurjchem-169	224	26	904	904	NUM
eurjchem-169	224	27	and	and	CCONJ
eurjchem-169	224	28	834	834	NUM
eurjchem-169	224	29	cm‐1	cm‐1	NOUN
eurjchem-169	224	30	.	.	PUNCT
eurjchem-169	225	1	in	in	ADP
eurjchem-169	225	2	our	our	PRON
eurjchem-169	225	3	present	present	ADJ
eurjchem-169	225	4	study	study	NOUN
eurjchem-169	225	5	a	a	DET
eurjchem-169	225	6	very	very	ADV
eurjchem-169	225	7	strong	strong	ADJ
eurjchem-169	225	8	band	band	NOUN
eurjchem-169	225	9	in	in	ADP
eurjchem-169	225	10	ft‐ir	ft‐ir	NOUN
eurjchem-169	225	11	and	and	CCONJ
eurjchem-169	225	12	weak	weak	ADJ
eurjchem-169	225	13	band	band	NOUN
eurjchem-169	225	14	in	in	ADP
eurjchem-169	225	15	ft‐raman	ft‐raman	PROPN
eurjchem-169	225	16	spectrum	spectrum	NOUN
eurjchem-169	225	17	at	at	ADP
eurjchem-169	225	18	826	826	NUM
eurjchem-169	225	19	and	and	CCONJ
eurjchem-169	225	20	828	828	NUM
eurjchem-169	225	21	cm‐1	cm‐1	NOUN
eurjchem-169	225	22	are	be	AUX
eurjchem-169	225	23	assigned	assign	VERB
eurjchem-169	225	24	to	to	ADP
eurjchem-169	225	25	no2	no2	NOUN
eurjchem-169	225	26	scissoring	scissor	VERB
eurjchem-169	225	27	mode	mode	NOUN
eurjchem-169	225	28	.	.	PUNCT
eurjchem-169	226	1	the	the	DET
eurjchem-169	226	2	theoretical	theoretical	ADJ
eurjchem-169	226	3	computed	compute	VERB
eurjchem-169	226	4	wavenumber	wavenumber	NOUN
eurjchem-169	226	5	for	for	ADP
eurjchem-169	226	6	this	this	DET
eurjchem-169	226	7	mode	mode	NOUN
eurjchem-169	226	8	is	be	AUX
eurjchem-169	226	9	at	at	ADP
eurjchem-169	226	10	818	818	NUM
eurjchem-169	226	11	cm‐1	cm‐1	NOUN
eurjchem-169	226	12	(	(	PUNCT
eurjchem-169	226	13	mode	mode	NOUN
eurjchem-169	226	14	no	no	INTJ
eurjchem-169	226	15	.	.	PROPN
eurjchem-169	226	16	37	37	NUM
eurjchem-169	226	17	)	)	PUNCT
eurjchem-169	226	18	.	.	PUNCT
eurjchem-169	227	1	in	in	ADP
eurjchem-169	227	2	aromatic	aromatic	ADJ
eurjchem-169	227	3	compounds	compound	VERB
eurjchem-169	227	4	the	the	DET
eurjchem-169	227	5	wagging	wag	VERB
eurjchem-169	227	6	mode	mode	NOUN
eurjchem-169	227	7	(	(	PUNCT
eurjchem-169	227	8	no2	no2	X
eurjchem-169	227	9	)	)	PUNCT
eurjchem-169	227	10	is	be	AUX
eurjchem-169	227	11	assigned	assign	VERB
eurjchem-169	227	12	at	at	ADP
eurjchem-169	227	13	740±50	740±50	PROPN
eurjchem-169	227	14	cm‐1	cm‐1	NOUN
eurjchem-169	227	15	with	with	ADP
eurjchem-169	227	16	a	a	DET
eurjchem-169	227	17	moderate	moderate	ADJ
eurjchem-169	227	18	to	to	ADP
eurjchem-169	227	19	strong	strong	ADJ
eurjchem-169	227	20	intensity	intensity	NOUN
eurjchem-169	227	21	,	,	PUNCT
eurjchem-169	227	22	a	a	DET
eurjchem-169	227	23	region	region	NOUN
eurjchem-169	227	24	in	in	ADP
eurjchem-169	227	25	which	which	PRON
eurjchem-169	227	26	ch	ch	PROPN
eurjchem-169	227	27	is	be	AUX
eurjchem-169	227	28	also	also	ADV
eurjchem-169	227	29	active	active	ADJ
eurjchem-169	227	30	[	[	X
eurjchem-169	227	31	35	35	NUM
eurjchem-169	227	32	]	]	PUNCT
eurjchem-169	227	33	,	,	PUNCT
eurjchem-169	227	34	no2	no2	PROPN
eurjchem-169	227	35	is	be	AUX
eurjchem-169	227	36	reported	report	VERB
eurjchem-169	227	37	at	at	ADP
eurjchem-169	227	38	701	701	NUM
eurjchem-169	227	39	and	and	CCONJ
eurjchem-169	227	40	728	728	NUM
eurjchem-169	227	41	cm‐1	cm‐1	NOUN
eurjchem-169	227	42	for	for	ADP
eurjchem-169	227	43	1,2‐dinitrobenzene	1,2‐dinitrobenzene	NOUN
eurjchem-169	227	44	and	and	CCONJ
eurjchem-169	227	45	at	at	ADP
eurjchem-169	227	46	710	710	NUM
eurjchem-169	227	47	and	and	CCONJ
eurjchem-169	227	48	772	772	NUM
eurjchem-169	227	49	cm‐1	cm‐1	NOUN
eurjchem-169	227	50	for	for	ADP
eurjchem-169	227	51	1,4‐dinitrobenzene	1,4‐dinitrobenzene	PROPN
eurjchem-169	227	52	.	.	PUNCT
eurjchem-169	228	1	in	in	ADP
eurjchem-169	228	2	the	the	DET
eurjchem-169	228	3	present	present	ADJ
eurjchem-169	228	4	study	study	NOUN
eurjchem-169	228	5	the	the	DET
eurjchem-169	228	6	medium	medium	ADJ
eurjchem-169	228	7	band	band	NOUN
eurjchem-169	228	8	in	in	ADP
eurjchem-169	228	9	ft‐ir	ft‐ir	NOUN
eurjchem-169	228	10	and	and	CCONJ
eurjchem-169	228	11	ft‐raman	ft‐raman	PROPN
eurjchem-169	228	12	spectrum	spectrum	NOUN
eurjchem-169	228	13	at	at	ADP
eurjchem-169	228	14	744	744	NUM
eurjchem-169	228	15	and	and	CCONJ
eurjchem-169	228	16	737	737	NUM
eurjchem-169	228	17	cm‐1	cm‐1	NOUN
eurjchem-169	228	18	,	,	PUNCT
eurjchem-169	228	19	respectively	respectively	ADV
eurjchem-169	228	20	,	,	PUNCT
eurjchem-169	228	21	are	be	AUX
eurjchem-169	228	22	assigned	assign	VERB
eurjchem-169	228	23	to	to	ADP
eurjchem-169	228	24	wagging	wag	VERB
eurjchem-169	228	25	mode	mode	NOUN
eurjchem-169	228	26	no2	no2	PROPN
eurjchem-169	228	27	group	group	NOUN
eurjchem-169	228	28	,	,	PUNCT
eurjchem-169	228	29	the	the	DET
eurjchem-169	228	30	computed	computed	ADJ
eurjchem-169	228	31	vibrational	vibrational	ADJ
eurjchem-169	228	32	mode	mode	NOUN
eurjchem-169	228	33	for	for	ADP
eurjchem-169	228	34	this	this	DET
eurjchem-169	228	35	vibration	vibration	NOUN
eurjchem-169	228	36	at	at	ADP
eurjchem-169	228	37	730	730	NUM
eurjchem-169	228	38	cm‐1	cm‐1	NOUN
eurjchem-169	228	39	is	be	AUX
eurjchem-169	228	40	also	also	ADV
eurjchem-169	228	41	in	in	ADP
eurjchem-169	228	42	good	good	ADJ
eurjchem-169	228	43	agreement	agreement	NOUN
eurjchem-169	228	44	with	with	ADP
eurjchem-169	228	45	experimental	experimental	ADJ
eurjchem-169	228	46	observation	observation	NOUN
eurjchem-169	228	47	(	(	PUNCT
eurjchem-169	228	48	mode	mode	NOUN
eurjchem-169	228	49	no	no	INTJ
eurjchem-169	228	50	.	.	PROPN
eurjchem-169	228	51	38	38	NUM
eurjchem-169	228	52	)	)	PUNCT
eurjchem-169	228	53	.	.	PUNCT
eurjchem-169	229	1	the	the	DET
eurjchem-169	229	2	other	other	ADJ
eurjchem-169	229	3	vibration	vibration	NOUN
eurjchem-169	229	4	computed	compute	VERB
eurjchem-169	229	5	by	by	ADP
eurjchem-169	229	6	b3lyp	b3lyp	SYM
eurjchem-169	229	7	method	method	NOUN
eurjchem-169	229	8	shows	show	VERB
eurjchem-169	229	9	good	good	ADJ
eurjchem-169	229	10	agreement	agreement	NOUN
eurjchem-169	229	11	with	with	ADP
eurjchem-169	229	12	experimental	experimental	ADJ
eurjchem-169	229	13	observation	observation	NOUN
eurjchem-169	229	14	as	as	SCONJ
eurjchem-169	229	15	shown	show	VERB
eurjchem-169	229	16	in	in	ADP
eurjchem-169	229	17	table	table	NOUN
eurjchem-169	229	18	3	3	NUM
eurjchem-169	229	19	.	.	PUNCT
eurjchem-169	230	1	3.4.5	3.4.5	NUM
eurjchem-169	230	2	.	.	PUNCT
eurjchem-169	230	3	methyl	methyl	NOUN
eurjchem-169	230	4	group	group	NOUN
eurjchem-169	230	5	vibrations	vibration	VERB
eurjchem-169	230	6	the	the	DET
eurjchem-169	230	7	title	title	NOUN
eurjchem-169	230	8	molecule	molecule	PROPN
eurjchem-169	230	9	mtd	mtd	PROPN
eurjchem-169	230	10	under	under	ADP
eurjchem-169	230	11	consideration	consideration	NOUN
eurjchem-169	230	12	possesses	possess	VERB
eurjchem-169	230	13	one	one	NUM
eurjchem-169	230	14	ch3	ch3	PROPN
eurjchem-169	230	15	group	group	NOUN
eurjchem-169	230	16	.	.	PUNCT
eurjchem-169	231	1	for	for	ADP
eurjchem-169	231	2	the	the	DET
eurjchem-169	231	3	assignments	assignment	NOUN
eurjchem-169	231	4	of	of	ADP
eurjchem-169	231	5	ch3	ch3	PROPN
eurjchem-169	231	6	group	group	PROPN
eurjchem-169	231	7	frequencies	frequency	NOUN
eurjchem-169	231	8	one	one	PRON
eurjchem-169	231	9	can	can	AUX
eurjchem-169	231	10	expect	expect	VERB
eurjchem-169	231	11	nine	nine	NUM
eurjchem-169	231	12	fundamentals	fundamental	NOUN
eurjchem-169	231	13	which	which	PRON
eurjchem-169	231	14	can	can	AUX
eurjchem-169	231	15	be	be	AUX
eurjchem-169	231	16	associated	associate	VERB
eurjchem-169	231	17	to	to	ADP
eurjchem-169	231	18	each	each	DET
eurjchem-169	231	19	ch3	ch3	PROPN
eurjchem-169	231	20	group	group	NOUN
eurjchem-169	231	21	,	,	PUNCT
eurjchem-169	231	22	namely	namely	ADV
eurjchem-169	231	23	the	the	DET
eurjchem-169	231	24	symmetrical	symmetrical	ADJ
eurjchem-169	231	25	stretching	stretching	NOUN
eurjchem-169	231	26	in	in	ADP
eurjchem-169	231	27	ch3	ch3	PROPN
eurjchem-169	231	28	(	(	PUNCT
eurjchem-169	231	29	ch3	ch3	PROPN
eurjchem-169	231	30	sym.stretch	sym.stretch	PROPN
eurjchem-169	231	31	)	)	PUNCT
eurjchem-169	231	32	and	and	CCONJ
eurjchem-169	231	33	asymmetrical	asymmetrical	ADJ
eurjchem-169	231	34	stretching	stretching	NOUN
eurjchem-169	231	35	(	(	PUNCT
eurjchem-169	231	36	ch3	ch3	PROPN
eurjchem-169	231	37	asy	asy	PROPN
eurjchem-169	231	38	.	.	PROPN
eurjchem-169	231	39	stretch	stretch	PROPN
eurjchem-169	231	40	)	)	PUNCT
eurjchem-169	231	41	,	,	PUNCT
eurjchem-169	231	42	in‐	in‐	SCONJ
eurjchem-169	231	43	plane	plane	NOUN
eurjchem-169	231	44	stretching	stretching	NOUN
eurjchem-169	231	45	modes	mode	NOUN
eurjchem-169	231	46	(	(	PUNCT
eurjchem-169	231	47	i.e.	i.e.	X
eurjchem-169	231	48	in	in	ADP
eurjchem-169	231	49	plane	plane	NOUN
eurjchem-169	231	50	hydrogen	hydrogen	NOUN
eurjchem-169	231	51	stretching	stretch	VERB
eurjchem-169	231	52	mode	mode	NOUN
eurjchem-169	231	53	)	)	PUNCT
eurjchem-169	231	54	;	;	PUNCT
eurjchem-169	231	55	the	the	DET
eurjchem-169	231	56	symmetrical	symmetrical	ADJ
eurjchem-169	231	57	(	(	PUNCT
eurjchem-169	231	58	ch3	ch3	PROPN
eurjchem-169	231	59	sym	sym	PROPN
eurjchem-169	231	60	.	.	PUNCT
eurjchem-169	231	61	deform	deform	PROPN
eurjchem-169	231	62	)	)	PUNCT
eurjchem-169	231	63	and	and	CCONJ
eurjchem-169	231	64	asymmetrical	asymmetrical	ADJ
eurjchem-169	231	65	(	(	PUNCT
eurjchem-169	231	66	ch3	ch3	PROPN
eurjchem-169	231	67	asy	asy	PROPN
eurjchem-169	231	68	deform	deform	PROPN
eurjchem-169	231	69	)	)	PUNCT
eurjchem-169	231	70	deformation	deformation	NOUN
eurjchem-169	231	71	modes	mode	NOUN
eurjchem-169	231	72	;	;	PUNCT
eurjchem-169	231	73	the	the	DET
eurjchem-169	231	74	in‐plane	in‐plane	NOUN
eurjchem-169	231	75	rocking	rock	VERB
eurjchem-169	231	76	(	(	PUNCT
eurjchem-169	231	77	ch3	ch3	PROPN
eurjchem-169	231	78	ipr	ipr	PROPN
eurjchem-169	231	79	)	)	PUNCT
eurjchem-169	231	80	out‐of‐plane	out‐of‐plane	PROPN
eurjchem-169	231	81	rocking	rocking	NOUN
eurjchem-169	231	82	(	(	PUNCT
eurjchem-169	231	83	ch3	ch3	PROPN
eurjchem-169	231	84	opr	opr	PROPN
eurjchem-169	231	85	)	)	PUNCT
eurjchem-169	231	86	and	and	CCONJ
eurjchem-169	231	87	twisting	twisting	NOUN
eurjchem-169	231	88	(	(	PUNCT
eurjchem-169	231	89	tch3	tch3	NOUN
eurjchem-169	231	90	)	)	PUNCT
eurjchem-169	231	91	bending	bend	VERB
eurjchem-169	231	92	modes	mode	NOUN
eurjchem-169	231	93	.	.	PUNCT
eurjchem-169	232	1	methyl	methyl	NOUN
eurjchem-169	232	2	groups	group	NOUN
eurjchem-169	232	3	are	be	AUX
eurjchem-169	232	4	generally	generally	ADV
eurjchem-169	232	5	referred	refer	VERB
eurjchem-169	232	6	to	to	ADP
eurjchem-169	232	7	as	as	ADP
eurjchem-169	232	8	electron	electron	NOUN
eurjchem-169	232	9	donating	donate	VERB
eurjchem-169	232	10	substituents	substituent	NOUN
eurjchem-169	232	11	in	in	ADP
eurjchem-169	232	12	the	the	DET
eurjchem-169	232	13	aromatic	aromatic	ADJ
eurjchem-169	232	14	ring	ring	NOUN
eurjchem-169	232	15	system	system	NOUN
eurjchem-169	232	16	.	.	PUNCT
eurjchem-169	233	1	the	the	DET
eurjchem-169	233	2	methyl	methyl	NOUN
eurjchem-169	233	3	hydrogen	hydrogen	NOUN
eurjchem-169	233	4	atoms	atom	NOUN
eurjchem-169	233	5	in	in	ADP
eurjchem-169	233	6	edp	edp	NOUN
eurjchem-169	233	7	are	be	AUX
eurjchem-169	233	8	simultaneously	simultaneously	ADV
eurjchem-169	233	9	subjected	subject	VERB
eurjchem-169	233	10	to	to	ADP
eurjchem-169	233	11	hyperconjucation	hyperconjucation	NOUN
eurjchem-169	233	12	and	and	CCONJ
eurjchem-169	233	13	backdonation	backdonation	NOUN
eurjchem-169	233	14	,	,	PUNCT
eurjchem-169	233	15	which	which	PRON
eurjchem-169	233	16	causes	cause	VERB
eurjchem-169	233	17	the	the	DET
eurjchem-169	233	18	decrease	decrease	NOUN
eurjchem-169	233	19	of	of	ADP
eurjchem-169	233	20	stretching	stretch	VERB
eurjchem-169	233	21	wavenumbers	wavenumber	NOUN
eurjchem-169	233	22	and	and	CCONJ
eurjchem-169	233	23	infrared	infrared	ADJ
eurjchem-169	233	24	intensities	intensity	NOUN
eurjchem-169	233	25	,	,	PUNCT
eurjchem-169	233	26	as	as	SCONJ
eurjchem-169	233	27	reported	report	VERB
eurjchem-169	233	28	in	in	ADP
eurjchem-169	233	29	literature	literature	NOUN
eurjchem-169	233	30	[	[	X
eurjchem-169	233	31	31	31	NUM
eurjchem-169	233	32	]	]	PUNCT
eurjchem-169	233	33	for	for	ADP
eurjchem-169	233	34	similar	similar	ADJ
eurjchem-169	233	35	molecular	molecular	ADJ
eurjchem-169	233	36	system	system	NOUN
eurjchem-169	233	37	.	.	PUNCT
eurjchem-169	234	1	in	in	ADP
eurjchem-169	234	2	the	the	DET
eurjchem-169	234	3	spectra	spectra	NOUN
eurjchem-169	234	4	of	of	ADP
eurjchem-169	234	5	methyl	methyl	NOUN
eurjchem-169	234	6	esters	ester	NOUN
eurjchem-169	234	7	the	the	DET
eurjchem-169	234	8	overlap	overlap	NOUN
eurjchem-169	234	9	of	of	ADP
eurjchem-169	234	10	the	the	DET
eurjchem-169	234	11	region	region	NOUN
eurjchem-169	234	12	in	in	ADP
eurjchem-169	234	13	which	which	PRON
eurjchem-169	234	14	both	both	DET
eurjchem-169	234	15	asymmetric	asymmetric	ADJ
eurjchem-169	234	16	stretching	stretching	NOUN
eurjchem-169	234	17	[	[	X
eurjchem-169	234	18	35	35	NUM
eurjchem-169	234	19	]	]	PUNCT
eurjchem-169	234	20	νasch3	νasch3	NOUN
eurjchem-169	234	21	absorb	absorb	VERB
eurjchem-169	234	22	with	with	ADP
eurjchem-169	234	23	a	a	DET
eurjchem-169	234	24	weak	weak	ADJ
eurjchem-169	234	25	to	to	ADP
eurjchem-169	234	26	medium	medium	ADJ
eurjchem-169	234	27	intensity	intensity	NOUN
eurjchem-169	234	28	(	(	PUNCT
eurjchem-169	234	29	2985±25	2985±25	NUM
eurjchem-169	234	30	cm‐1	cm‐1	NOUN
eurjchem-169	234	31	and	and	CCONJ
eurjchem-169	234	32	2970±30	2970±30	NUM
eurjchem-169	234	33	cm‐1	cm‐1	NOUN
eurjchem-169	234	34	)	)	PUNCT
eurjchem-169	234	35	is	be	AUX
eurjchem-169	234	36	not	not	PART
eurjchem-169	234	37	large	large	ADJ
eurjchem-169	234	38	and	and	CCONJ
eurjchem-169	234	39	regularly	regularly	ADV
eurjchem-169	234	40	seen	see	VERB
eurjchem-169	234	41	above	above	ADP
eurjchem-169	234	42	3000	3000	NUM
eurjchem-169	234	43	cm‐1	cm‐1	NOUN
eurjchem-169	234	44	.	.	PUNCT
eurjchem-169	235	1	the	the	DET
eurjchem-169	235	2	computed	computed	ADJ
eurjchem-169	235	3	wavenumber	wavenumber	NOUN
eurjchem-169	235	4	of	of	ADP
eurjchem-169	235	5	modes	mode	NOUN
eurjchem-169	235	6	corresponding	correspond	VERB
eurjchem-169	235	7	to	to	ADP
eurjchem-169	235	8	νasch3	νasch3	PROPN
eurjchem-169	235	9	group	group	NOUN
eurjchem-169	235	10	is	be	AUX
eurjchem-169	235	11	3039	3039	NUM
eurjchem-169	235	12	and	and	CCONJ
eurjchem-169	235	13	2975	2975	NUM
eurjchem-169	235	14	cm‐1	cm‐1	NOUN
eurjchem-169	235	15	.	.	PUNCT
eurjchem-169	236	1	in	in	ADP
eurjchem-169	236	2	this	this	DET
eurjchem-169	236	3	mode	mode	NOUN
eurjchem-169	236	4	two	two	NUM
eurjchem-169	236	5	c‐h	c‐h	PROPN
eurjchem-169	236	6	bonds	bond	NOUN
eurjchem-169	236	7	of	of	ADP
eurjchem-169	236	8	the	the	DET
eurjchem-169	236	9	methyl	methyl	NOUN
eurjchem-169	236	10	group	group	NOUN
eurjchem-169	236	11	are	be	AUX
eurjchem-169	236	12	extending	extend	VERB
eurjchem-169	236	13	while	while	SCONJ
eurjchem-169	236	14	the	the	DET
eurjchem-169	236	15	third	third	ADJ
eurjchem-169	236	16	one	one	NOUN
eurjchem-169	236	17	is	be	AUX
eurjchem-169	236	18	contracting	contract	VERB
eurjchem-169	236	19	.	.	PUNCT
eurjchem-169	237	1	for	for	ADP
eurjchem-169	237	2	the	the	DET
eurjchem-169	237	3	title	title	NOUN
eurjchem-169	237	4	compound	compound	NOUN
eurjchem-169	237	5	,	,	PUNCT
eurjchem-169	237	6	the	the	DET
eurjchem-169	237	7	bands	band	NOUN
eurjchem-169	237	8	at	at	ADP
eurjchem-169	237	9	3019	3019	NUM
eurjchem-169	237	10	cm‐1	cm‐1	NOUN
eurjchem-169	237	11	in	in	ADP
eurjchem-169	237	12	the	the	DET
eurjchem-169	237	13	ft‐raman	ft‐raman	PROPN
eurjchem-169	237	14	spectrum	spectrum	NOUN
eurjchem-169	237	15	is	be	AUX
eurjchem-169	237	16	assigned	assign	VERB
eurjchem-169	237	17	to	to	ADP
eurjchem-169	237	18	as	as	ADP
eurjchem-169	237	19	methyl	methyl	PROPN
eurjchem-169	237	20	asymmetric	asymmetric	ADJ
eurjchem-169	237	21	stretching	stretching	NOUN
eurjchem-169	237	22	modes	mode	NOUN
eurjchem-169	237	23	.	.	PUNCT
eurjchem-169	238	1	the	the	DET
eurjchem-169	238	2	symmetric	symmetric	ADJ
eurjchem-169	238	3	stretching	stretch	VERB
eurjchem-169	238	4	mode	mode	NOUN
eurjchem-169	238	5	νsych3	νsych3	NOUN
eurjchem-169	238	6	is	be	AUX
eurjchem-169	238	7	expected	expect	VERB
eurjchem-169	238	8	in	in	ADP
eurjchem-169	238	9	the	the	DET
eurjchem-169	238	10	range	range	NOUN
eurjchem-169	238	11	2920±80	2920±80	NOUN
eurjchem-169	238	12	cm‐1	cm‐1	NOUN
eurjchem-169	238	13	in	in	ADP
eurjchem-169	238	14	which	which	PRON
eurjchem-169	238	15	all	all	DET
eurjchem-169	238	16	three	three	NUM
eurjchem-169	238	17	c‐h	c‐h	PROPN
eurjchem-169	238	18	bonds	bond	NOUN
eurjchem-169	238	19	extend	extend	VERB
eurjchem-169	238	20	and	and	CCONJ
eurjchem-169	238	21	contract	contract	VERB
eurjchem-169	238	22	in‐phase	in‐phase	NOUN
eurjchem-169	239	1	[	[	X
eurjchem-169	239	2	35	35	NUM
eurjchem-169	239	3	]	]	PUNCT
eurjchem-169	239	4	.	.	PUNCT
eurjchem-169	240	1	the	the	DET
eurjchem-169	240	2	band	band	NOUN
eurjchem-169	240	3	seen	see	VERB
eurjchem-169	240	4	at	at	ADP
eurjchem-169	240	5	2936	2936	NUM
eurjchem-169	240	6	cm‐1	cm‐1	NOUN
eurjchem-169	240	7	(	(	PUNCT
eurjchem-169	240	8	raman	raman	NOUN
eurjchem-169	240	9	)	)	PUNCT
eurjchem-169	240	10	and	and	CCONJ
eurjchem-169	240	11	2929	2929	NUM
eurjchem-169	240	12	cm‐1	cm‐1	NOUN
eurjchem-169	240	13	(	(	PUNCT
eurjchem-169	240	14	dft	dft	NOUN
eurjchem-169	240	15	)	)	PUNCT
eurjchem-169	240	16	is	be	AUX
eurjchem-169	240	17	assigned	assign	VERB
eurjchem-169	240	18	to	to	ADP
eurjchem-169	240	19	this	this	DET
eurjchem-169	240	20	mode	mode	NOUN
eurjchem-169	240	21	.	.	PUNCT
eurjchem-169	241	1	for	for	ADP
eurjchem-169	241	2	the	the	DET
eurjchem-169	241	3	methyl	methyl	NOUN
eurjchem-169	241	4	substituted	substitute	VERB
eurjchem-169	241	5	benzene	benzene	NOUN
eurjchem-169	241	6	derivatives	derivative	NOUN
eurjchem-169	241	7	the	the	DET
eurjchem-169	241	8	asymmetric	asymmetric	ADJ
eurjchem-169	241	9	and	and	CCONJ
eurjchem-169	241	10	symmetric	symmetric	ADJ
eurjchem-169	241	11	deformation	deformation	NOUN
eurjchem-169	241	12	vibrations	vibration	NOUN
eurjchem-169	241	13	of	of	ADP
eurjchem-169	241	14	methyl	methyl	NOUN
eurjchem-169	241	15	chamundeeswari	chamundeeswari	X
eurjchem-169	241	16	et	et	PROPN
eurjchem-169	241	17	al	al	PROPN
eurjchem-169	241	18	.	.	PUNCT
eurjchem-169	241	19	/	/	SYM
eurjchem-169	241	20	european	european	PROPN
eurjchem-169	241	21	journal	journal	PROPN
eurjchem-169	241	22	of	of	ADP
eurjchem-169	241	23	chemistry	chemistry	NOUN
eurjchem-169	241	24	2	2	NUM
eurjchem-169	241	25	(	(	PUNCT
eurjchem-169	241	26	2	2	NUM
eurjchem-169	241	27	)	)	PUNCT
eurjchem-169	241	28	(	(	PUNCT
eurjchem-169	241	29	2011	2011	NUM
eurjchem-169	241	30	)	)	PUNCT
eurjchem-169	241	31	136‐145	136‐145	PROPN
eurjchem-169	241	32	143	143	NUM
eurjchem-169	241	33	group	group	NOUN
eurjchem-169	241	34	normally	normally	ADV
eurjchem-169	241	35	appear	appear	VERB
eurjchem-169	241	36	in	in	ADP
eurjchem-169	241	37	the	the	DET
eurjchem-169	241	38	region	region	NOUN
eurjchem-169	241	39	1465‐1440	1465‐1440	NUM
eurjchem-169	241	40	cm‐1	cm‐1	NOUN
eurjchem-169	241	41	and	and	CCONJ
eurjchem-169	241	42	1390‐	1390‐	NUM
eurjchem-169	241	43	1370	1370	NUM
eurjchem-169	241	44	cm‐1	cm‐1	NOUN
eurjchem-169	241	45	,	,	PUNCT
eurjchem-169	241	46	respectively	respectively	ADV
eurjchem-169	241	47	[	[	X
eurjchem-169	241	48	28,37‐39	28,37‐39	X
eurjchem-169	241	49	]	]	PUNCT
eurjchem-169	241	50	.	.	PUNCT
eurjchem-169	242	1	based	base	VERB
eurjchem-169	242	2	on	on	ADP
eurjchem-169	242	3	the	the	DET
eurjchem-169	242	4	above	above	PROPN
eurjchem-169	242	5	literature	literature	NOUN
eurjchem-169	242	6	data	datum	NOUN
eurjchem-169	242	7	,	,	PUNCT
eurjchem-169	242	8	in	in	ADP
eurjchem-169	242	9	our	our	PRON
eurjchem-169	242	10	present	present	ADJ
eurjchem-169	242	11	study	study	NOUN
eurjchem-169	242	12	the	the	DET
eurjchem-169	242	13	weak	weak	ADJ
eurjchem-169	242	14	band	band	NOUN
eurjchem-169	242	15	observed	observe	VERB
eurjchem-169	242	16	in	in	ADP
eurjchem-169	242	17	ft‐raman	ft‐raman	PROPN
eurjchem-169	242	18	spectrum	spectrum	NOUN
eurjchem-169	242	19	at	at	ADP
eurjchem-169	242	20	1435	1435	NUM
eurjchem-169	242	21	and	and	CCONJ
eurjchem-169	242	22	1377	1377	NUM
eurjchem-169	242	23	,	,	PUNCT
eurjchem-169	242	24	1355	1355	NUM
eurjchem-169	242	25	cm‐1	cm‐1	NOUN
eurjchem-169	242	26	are	be	AUX
eurjchem-169	242	27	assigned	assign	VERB
eurjchem-169	242	28	to	to	ADP
eurjchem-169	242	29	ch3	ch3	PROPN
eurjchem-169	242	30	asymmetric	asymmetric	PROPN
eurjchem-169	242	31	and	and	CCONJ
eurjchem-169	242	32	symmetric	symmetric	ADJ
eurjchem-169	242	33	deformation	deformation	NOUN
eurjchem-169	242	34	vibration	vibration	NOUN
eurjchem-169	242	35	.	.	PUNCT
eurjchem-169	243	1	the	the	DET
eurjchem-169	243	2	theoretically	theoretically	ADV
eurjchem-169	243	3	computed	compute	VERB
eurjchem-169	243	4	value	value	NOUN
eurjchem-169	243	5	by	by	ADP
eurjchem-169	243	6	b3lyp	b3lyp	SYM
eurjchem-169	243	7	method	method	NOUN
eurjchem-169	243	8	show	show	VERB
eurjchem-169	243	9	good	good	ADJ
eurjchem-169	243	10	agreement	agreement	NOUN
eurjchem-169	243	11	with	with	ADP
eurjchem-169	243	12	literature	literature	NOUN
eurjchem-169	243	13	as	as	ADV
eurjchem-169	243	14	well	well	ADV
eurjchem-169	243	15	as	as	ADP
eurjchem-169	243	16	experimental	experimental	ADJ
eurjchem-169	243	17	observations	observation	NOUN
eurjchem-169	243	18	.	.	PUNCT
eurjchem-169	244	1	the	the	DET
eurjchem-169	244	2	rocking	rock	VERB
eurjchem-169	244	3	vibrations	vibration	NOUN
eurjchem-169	244	4	of	of	ADP
eurjchem-169	244	5	ch3	ch3	PROPN
eurjchem-169	244	6	group	group	PROPN
eurjchem-169	244	7	unit	unit	NOUN
eurjchem-169	244	8	appear	appear	VERB
eurjchem-169	244	9	as	as	ADP
eurjchem-169	244	10	independent	independent	ADJ
eurjchem-169	244	11	vibrations	vibration	NOUN
eurjchem-169	244	12	.	.	PUNCT
eurjchem-169	245	1	these	these	DET
eurjchem-169	245	2	modes	mode	NOUN
eurjchem-169	245	3	usually	usually	ADV
eurjchem-169	245	4	appear	appear	VERB
eurjchem-169	245	5	[	[	X
eurjchem-169	245	6	40	40	NUM
eurjchem-169	245	7	]	]	PUNCT
eurjchem-169	245	8	in	in	ADP
eurjchem-169	245	9	the	the	DET
eurjchem-169	245	10	region	region	NOUN
eurjchem-169	245	11	1070‐1010	1070‐1010	NUM
eurjchem-169	245	12	cm‐1	cm‐1	NOUN
eurjchem-169	245	13	.	.	PUNCT
eurjchem-169	246	1	in	in	ADP
eurjchem-169	246	2	the	the	DET
eurjchem-169	246	3	present	present	ADJ
eurjchem-169	246	4	study	study	NOUN
eurjchem-169	246	5	,	,	PUNCT
eurjchem-169	246	6	the	the	DET
eurjchem-169	246	7	ft‐raman	ft‐raman	PROPN
eurjchem-169	246	8	spectrum	spectrum	NOUN
eurjchem-169	246	9	at	at	ADP
eurjchem-169	246	10	990	990	NUM
eurjchem-169	246	11	cm‐1	cm‐1	NOUN
eurjchem-169	246	12	is	be	AUX
eurjchem-169	246	13	assigned	assign	VERB
eurjchem-169	246	14	to	to	ADP
eurjchem-169	246	15	ch3	ch3	PROPN
eurjchem-169	246	16	rocking	rock	VERB
eurjchem-169	246	17	vibration	vibration	NOUN
eurjchem-169	246	18	.	.	PUNCT
eurjchem-169	247	1	the	the	DET
eurjchem-169	247	2	theoretically	theoretically	ADV
eurjchem-169	247	3	computed	compute	VERB
eurjchem-169	247	4	value	value	NOUN
eurjchem-169	247	5	at	at	ADP
eurjchem-169	247	6	1027	1027	NUM
eurjchem-169	247	7	cm‐1	cm‐1	NOUN
eurjchem-169	247	8	(	(	PUNCT
eurjchem-169	247	9	mode	mode	NOUN
eurjchem-169	247	10	no	no	INTJ
eurjchem-169	247	11	.	.	PROPN
eurjchem-169	247	12	31	31	NUM
eurjchem-169	247	13	)	)	PUNCT
eurjchem-169	247	14	assigned	assign	VERB
eurjchem-169	247	15	to	to	ADP
eurjchem-169	247	16	ch3	ch3	PROPN
eurjchem-169	247	17	rocking	rock	VERB
eurjchem-169	247	18	vibration	vibration	NOUN
eurjchem-169	247	19	coincides	coincide	VERB
eurjchem-169	247	20	with	with	ADP
eurjchem-169	247	21	literature	literature	NOUN
eurjchem-169	247	22	as	as	ADV
eurjchem-169	247	23	well	well	ADV
eurjchem-169	247	24	as	as	ADP
eurjchem-169	247	25	recorded	record	VERB
eurjchem-169	247	26	ft‐raman	ft‐raman	PROPN
eurjchem-169	247	27	spectrum	spectrum	PROPN
eurjchem-169	247	28	.	.	PUNCT
eurjchem-169	248	1	the	the	DET
eurjchem-169	248	2	ch3	ch3	PROPN
eurjchem-169	248	3	torsional	torsional	ADJ
eurjchem-169	248	4	vibrations	vibration	NOUN
eurjchem-169	248	5	are	be	AUX
eurjchem-169	248	6	not	not	PART
eurjchem-169	248	7	observed	observe	VERB
eurjchem-169	248	8	in	in	ADP
eurjchem-169	248	9	the	the	DET
eurjchem-169	248	10	ft‐ir	ft‐ir	NOUN
eurjchem-169	248	11	spectrum	spectrum	NOUN
eurjchem-169	248	12	because	because	SCONJ
eurjchem-169	248	13	these	these	PRON
eurjchem-169	248	14	appear	appear	VERB
eurjchem-169	248	15	at	at	ADP
eurjchem-169	248	16	very	very	ADV
eurjchem-169	248	17	low	low	ADJ
eurjchem-169	248	18	frequency	frequency	NOUN
eurjchem-169	248	19	.	.	PUNCT
eurjchem-169	249	1	the	the	DET
eurjchem-169	249	2	ft‐raman	ft‐raman	PROPN
eurjchem-169	249	3	experimental	experimental	ADJ
eurjchem-169	249	4	observations	observation	NOUN
eurjchem-169	249	5	at	at	ADP
eurjchem-169	249	6	132	132	NUM
eurjchem-169	249	7	cm‐1	cm‐1	NOUN
eurjchem-169	249	8	show	show	VERB
eurjchem-169	249	9	good	good	ADJ
eurjchem-169	249	10	agreement	agreement	NOUN
eurjchem-169	249	11	with	with	ADP
eurjchem-169	249	12	computed	computed	ADJ
eurjchem-169	249	13	wavenumber	wavenumber	NOUN
eurjchem-169	249	14	at	at	ADP
eurjchem-169	249	15	142	142	NUM
eurjchem-169	249	16	cm‐1	cm‐1	NOUN
eurjchem-169	249	17	.	.	PUNCT
eurjchem-169	250	1	this	this	PRON
eurjchem-169	250	2	means	mean	VERB
eurjchem-169	250	3	that	that	SCONJ
eurjchem-169	250	4	the	the	DET
eurjchem-169	250	5	rotation	rotation	NOUN
eurjchem-169	250	6	of	of	ADP
eurjchem-169	250	7	the	the	DET
eurjchem-169	250	8	methyl	methyl	NOUN
eurjchem-169	250	9	group	group	NOUN
eurjchem-169	250	10	is	be	AUX
eurjchem-169	250	11	not	not	PART
eurjchem-169	250	12	significantly	significantly	ADV
eurjchem-169	250	13	hindered	hinder	VERB
eurjchem-169	250	14	.	.	PUNCT
eurjchem-169	251	1	the	the	DET
eurjchem-169	251	2	ch3	ch3	PROPN
eurjchem-169	251	3	stretching	stretching	NOUN
eurjchem-169	251	4	and	and	CCONJ
eurjchem-169	251	5	in‐plane	in‐plane	PROPN
eurjchem-169	251	6	and	and	CCONJ
eurjchem-169	251	7	out‐of‐plane	out‐of‐plane	NOUN
eurjchem-169	251	8	bending	bend	VERB
eurjchem-169	251	9	vibration	vibration	NOUN
eurjchem-169	251	10	computed	compute	VERB
eurjchem-169	251	11	by	by	ADP
eurjchem-169	251	12	b3lyp	b3lyp	SYM
eurjchem-169	251	13	method	method	NOUN
eurjchem-169	251	14	also	also	ADV
eurjchem-169	251	15	shows	show	VERB
eurjchem-169	251	16	good	good	ADJ
eurjchem-169	251	17	agreement	agreement	NOUN
eurjchem-169	251	18	with	with	ADP
eurjchem-169	251	19	experimental	experimental	ADJ
eurjchem-169	251	20	observations	observation	NOUN
eurjchem-169	251	21	as	as	SCONJ
eurjchem-169	251	22	shown	show	VERB
eurjchem-169	251	23	in	in	ADP
eurjchem-169	251	24	table	table	NOUN
eurjchem-169	251	25	3	3	NUM
eurjchem-169	251	26	.	.	NOUN
eurjchem-169	252	1	3.4.6	3.4.6	NUM
eurjchem-169	252	2	.	.	PUNCT
eurjchem-169	253	1	ring	ring	NOUN
eurjchem-169	253	2	vibrations	vibration	NOUN
eurjchem-169	253	3	(	(	PUNCT
eurjchem-169	253	4	c‐n	c‐n	PROPN
eurjchem-169	253	5	,	,	PUNCT
eurjchem-169	253	6	c	c	NOUN
eurjchem-169	253	7	=	=	SYM
eurjchem-169	253	8	n	n	PRON
eurjchem-169	253	9	vibrations	vibration	NOUN
eurjchem-169	253	10	)	)	PUNCT
eurjchem-169	253	11	the	the	DET
eurjchem-169	253	12	c	c	NOUN
eurjchem-169	253	13	=	=	NOUN
eurjchem-169	253	14	n	n	ADV
eurjchem-169	253	15	stretching	stretch	VERB
eurjchem-169	253	16	skeletal	skeletal	ADJ
eurjchem-169	253	17	bands	band	NOUN
eurjchem-169	253	18	[	[	X
eurjchem-169	253	19	41,42	41,42	NOUN
eurjchem-169	253	20	]	]	X
eurjchem-169	253	21	are	be	AUX
eurjchem-169	253	22	observed	observe	VERB
eurjchem-169	253	23	in	in	ADP
eurjchem-169	253	24	the	the	DET
eurjchem-169	253	25	range	range	NOUN
eurjchem-169	253	26	1650‐1550	1650‐1550	NUM
eurjchem-169	253	27	cm‐1	cm‐1	NOUN
eurjchem-169	253	28	.	.	PUNCT
eurjchem-169	254	1	for	for	ADP
eurjchem-169	254	2	conjugated	conjugated	ADJ
eurjchem-169	254	3	azines	azine	NOUN
eurjchem-169	254	4	,	,	PUNCT
eurjchem-169	254	5	the	the	DET
eurjchem-169	254	6	νc	νc	NOUN
eurjchem-169	254	7	=	=	SYM
eurjchem-169	254	8	n	n	PRON
eurjchem-169	254	9	mode	mode	NOUN
eurjchem-169	254	10	is	be	AUX
eurjchem-169	254	11	reported	report	VERB
eurjchem-169	254	12	[	[	X
eurjchem-169	254	13	43	43	NUM
eurjchem-169	254	14	]	]	PUNCT
eurjchem-169	254	15	at	at	ADP
eurjchem-169	254	16	1553	1553	NUM
eurjchem-169	254	17	cm‐1	cm‐1	NOUN
eurjchem-169	254	18	.	.	PUNCT
eurjchem-169	255	1	for	for	ADP
eurjchem-169	255	2	the	the	DET
eurjchem-169	255	3	title	title	NOUN
eurjchem-169	255	4	compound	compound	VERB
eurjchem-169	255	5	the	the	DET
eurjchem-169	255	6	band	band	NOUN
eurjchem-169	255	7	observed	observe	VERB
eurjchem-169	255	8	at	at	ADP
eurjchem-169	255	9	1486	1486	NUM
eurjchem-169	255	10	cm‐1	cm‐1	NOUN
eurjchem-169	255	11	as	as	ADP
eurjchem-169	255	12	a	a	DET
eurjchem-169	255	13	very	very	ADV
eurjchem-169	255	14	strong	strong	ADJ
eurjchem-169	255	15	band	band	NOUN
eurjchem-169	255	16	in	in	ADP
eurjchem-169	255	17	the	the	DET
eurjchem-169	255	18	ft‐	ft‐	PROPN
eurjchem-169	255	19	raman	raman	NOUN
eurjchem-169	255	20	is	be	AUX
eurjchem-169	255	21	assigned	assign	VERB
eurjchem-169	255	22	to	to	ADP
eurjchem-169	255	23	this	this	DET
eurjchem-169	255	24	mode	mode	NOUN
eurjchem-169	255	25	.	.	PUNCT
eurjchem-169	256	1	the	the	DET
eurjchem-169	256	2	dft	dft	PROPN
eurjchem-169	256	3	calculations	calculation	NOUN
eurjchem-169	256	4	give	give	VERB
eurjchem-169	256	5	this	this	DET
eurjchem-169	256	6	mode	mode	NOUN
eurjchem-169	256	7	at	at	ADP
eurjchem-169	256	8	1503	1503	NUM
eurjchem-169	256	9	cm‐1	cm‐1	NOUN
eurjchem-169	256	10	(	(	PUNCT
eurjchem-169	256	11	mode	mode	NOUN
eurjchem-169	256	12	no	no	INTJ
eurjchem-169	256	13	.	.	PROPN
eurjchem-169	256	14	11	11	NUM
eurjchem-169	256	15	)	)	PUNCT
eurjchem-169	256	16	.	.	PUNCT
eurjchem-169	257	1	mangalam	mangalam	PROPN
eurjchem-169	257	2	and	and	CCONJ
eurjchem-169	257	3	kurup	kurup	VERB
eurjchem-169	257	4	[	[	X
eurjchem-169	257	5	44	44	NUM
eurjchem-169	257	6	]	]	PUNCT
eurjchem-169	257	7	reported	report	VERB
eurjchem-169	257	8	νc	νc	NOUN
eurjchem-169	257	9	=	=	NOUN
eurjchem-169	257	10	n	n	NOUN
eurjchem-169	257	11	in	in	ADP
eurjchem-169	257	12	the	the	DET
eurjchem-169	257	13	range	range	NOUN
eurjchem-169	257	14	1571‐1602	1571‐1602	NUM
eurjchem-169	257	15	cm‐1	cm‐1	INTJ
eurjchem-169	257	16	,	,	PUNCT
eurjchem-169	257	17	for	for	ADP
eurjchem-169	257	18	thio	thio	NOUN
eurjchem-169	257	19	semicarbazone	semicarbazone	NOUN
eurjchem-169	257	20	ligands	ligand	NOUN
eurjchem-169	257	21	.	.	PUNCT
eurjchem-169	258	1	el‐asmy	el‐asmy	NOUN
eurjchem-169	258	2	and	and	CCONJ
eurjchem-169	258	3	al‐hazmi	al‐hazmi	NOUN
eurjchem-169	258	4	[	[	X
eurjchem-169	258	5	45	45	NUM
eurjchem-169	258	6	]	]	PUNCT
eurjchem-169	258	7	reported	report	VERB
eurjchem-169	258	8	νc	νc	NOUN
eurjchem-169	258	9	=	=	NOUN
eurjchem-169	258	10	n	n	X
eurjchem-169	258	11	in	in	ADP
eurjchem-169	258	12	the	the	DET
eurjchem-169	258	13	range	range	NOUN
eurjchem-169	258	14	1606‐1627	1606‐1627	PROPN
eurjchem-169	258	15	cm‐1	cm‐1	NOUN
eurjchem-169	258	16	for	for	ADP
eurjchem-169	258	17	benzophenone‐	benzophenone‐	ADP
eurjchem-169	258	18	substituted	substitute	VERB
eurjchem-169	258	19	semicarbazones	semicarbazone	NOUN
eurjchem-169	258	20	.	.	PUNCT
eurjchem-169	259	1	the	the	DET
eurjchem-169	259	2	c‐n	c‐n	PROPN
eurjchem-169	259	3	stretching	stretch	VERB
eurjchem-169	259	4	vibration	vibration	NOUN
eurjchem-169	259	5	[	[	X
eurjchem-169	259	6	35	35	NUM
eurjchem-169	259	7	]	]	PUNCT
eurjchem-169	259	8	coupled	couple	VERB
eurjchem-169	259	9	with	with	ADP
eurjchem-169	259	10	the	the	DET
eurjchem-169	259	11	δn‐h	δn‐h	PROPN
eurjchem-169	259	12	,	,	PUNCT
eurjchem-169	259	13	is	be	AUX
eurjchem-169	259	14	moderately	moderately	ADV
eurjchem-169	259	15	active	active	ADJ
eurjchem-169	259	16	in	in	ADP
eurjchem-169	259	17	the	the	DET
eurjchem-169	259	18	region	region	NOUN
eurjchem-169	259	19	1275	1275	NUM
eurjchem-169	259	20	±	±	NUM
eurjchem-169	259	21	55	55	NUM
eurjchem-169	259	22	cm‐1	cm‐1	NOUN
eurjchem-169	259	23	.	.	PUNCT
eurjchem-169	260	1	el.shahawy	el.shahawy	PROPN
eurjchem-169	260	2	et	et	PROPN
eurjchem-169	260	3	al	al	PROPN
eurjchem-169	261	1	[	[	X
eurjchem-169	261	2	46	46	NUM
eurjchem-169	261	3	]	]	PUNCT
eurjchem-169	261	4	observed	observe	VERB
eurjchem-169	261	5	a	a	DET
eurjchem-169	261	6	band	band	NOUN
eurjchem-169	261	7	at	at	ADP
eurjchem-169	261	8	1320	1320	NUM
eurjchem-169	261	9	cm‐1	cm‐1	NOUN
eurjchem-169	261	10	in	in	ADP
eurjchem-169	261	11	the	the	DET
eurjchem-169	261	12	ir	ir	PROPN
eurjchem-169	261	13	spectrum	spectrum	NOUN
eurjchem-169	261	14	as	as	ADP
eurjchem-169	261	15	this	this	DET
eurjchem-169	261	16	νc‐n	νc‐n	PROPN
eurjchem-169	261	17	mode	mode	NOUN
eurjchem-169	261	18	.	.	PUNCT
eurjchem-169	262	1	the	the	DET
eurjchem-169	262	2	dft	dft	PROPN
eurjchem-169	262	3	calculations	calculation	NOUN
eurjchem-169	262	4	give	give	VERB
eurjchem-169	262	5	the	the	DET
eurjchem-169	262	6	corresponding	corresponding	ADJ
eurjchem-169	262	7	band	band	NOUN
eurjchem-169	262	8	at	at	ADP
eurjchem-169	262	9	1345	1345	NUM
eurjchem-169	262	10	cm‐1	cm‐1	NOUN
eurjchem-169	262	11	(	(	PUNCT
eurjchem-169	262	12	mode	mode	NOUN
eurjchem-169	262	13	no	no	INTJ
eurjchem-169	262	14	.	.	PROPN
eurjchem-169	262	15	21	21	NUM
eurjchem-169	262	16	)	)	PUNCT
eurjchem-169	262	17	.	.	PUNCT
eurjchem-169	263	1	however	however	ADV
eurjchem-169	263	2	the	the	DET
eurjchem-169	263	3	experimental	experimental	ADJ
eurjchem-169	263	4	observation	observation	NOUN
eurjchem-169	263	5	does	do	AUX
eurjchem-169	263	6	not	not	PART
eurjchem-169	263	7	support	support	VERB
eurjchem-169	263	8	this	this	DET
eurjchem-169	263	9	kind	kind	NOUN
eurjchem-169	263	10	of	of	ADP
eurjchem-169	263	11	band	band	NOUN
eurjchem-169	263	12	.	.	PUNCT
eurjchem-169	264	1	3.5	3.5	NUM
eurjchem-169	264	2	.	.	PUNCT
eurjchem-169	265	1	uv‐spectral	uv‐spectral	ADJ
eurjchem-169	265	2	analysis	analysis	NOUN
eurjchem-169	265	3	all	all	DET
eurjchem-169	265	4	the	the	DET
eurjchem-169	265	5	structures	structure	NOUN
eurjchem-169	265	6	allow	allow	VERB
eurjchem-169	265	7	strong	strong	ADJ
eurjchem-169	265	8	π‐π	π‐π	PROPN
eurjchem-169	265	9	*	*	PROPN
eurjchem-169	265	10	or	or	CCONJ
eurjchem-169	265	11	σ‐σ	σ‐σ	PROPN
eurjchem-169	265	12	*	*	NOUN
eurjchem-169	265	13	transition	transition	NOUN
eurjchem-169	265	14	in	in	ADP
eurjchem-169	265	15	the	the	DET
eurjchem-169	265	16	uv‐vis	uv‐vis	PROPN
eurjchem-169	265	17	region	region	NOUN
eurjchem-169	265	18	with	with	ADP
eurjchem-169	265	19	high	high	ADJ
eurjchem-169	265	20	extinction	extinction	NOUN
eurjchem-169	265	21	coefficients	coefficient	NOUN
eurjchem-169	265	22	.	.	PUNCT
eurjchem-169	266	1	natural	natural	ADJ
eurjchem-169	266	2	bond	bond	NOUN
eurjchem-169	266	3	orbital	orbital	ADJ
eurjchem-169	266	4	analysis	analysis	NOUN
eurjchem-169	266	5	indicates	indicate	VERB
eurjchem-169	266	6	that	that	SCONJ
eurjchem-169	266	7	molecular	molecular	ADJ
eurjchem-169	266	8	orbitals	orbital	NOUN
eurjchem-169	266	9	are	be	AUX
eurjchem-169	266	10	mainly	mainly	ADV
eurjchem-169	266	11	composed	compose	VERB
eurjchem-169	266	12	of	of	ADP
eurjchem-169	266	13	σ	σ	PROPN
eurjchem-169	266	14	atomic	atomic	PROPN
eurjchem-169	266	15	orbital	orbital	NOUN
eurjchem-169	266	16	,	,	PUNCT
eurjchem-169	266	17	so	so	CCONJ
eurjchem-169	266	18	the	the	DET
eurjchem-169	266	19	above	above	ADJ
eurjchem-169	266	20	electronic	electronic	ADJ
eurjchem-169	266	21	transitions	transition	NOUN
eurjchem-169	266	22	are	be	AUX
eurjchem-169	266	23	mainly	mainly	ADV
eurjchem-169	266	24	derived	derive	VERB
eurjchem-169	266	25	from	from	ADP
eurjchem-169	266	26	the	the	DET
eurjchem-169	266	27	contribution	contribution	NOUN
eurjchem-169	266	28	of	of	ADP
eurjchem-169	266	29	σ‐σ	σ‐σ	PROPN
eurjchem-169	266	30	*	*	NOUN
eurjchem-169	266	31	bands	band	NOUN
eurjchem-169	266	32	.	.	PUNCT
eurjchem-169	267	1	the	the	DET
eurjchem-169	267	2	uv‐vis	uv‐vis	PROPN
eurjchem-169	267	3	absorption	absorption	NOUN
eurjchem-169	267	4	spectrum	spectrum	NOUN
eurjchem-169	267	5	of	of	ADP
eurjchem-169	267	6	the	the	DET
eurjchem-169	267	7	sample	sample	NOUN
eurjchem-169	267	8	in	in	ADP
eurjchem-169	267	9	ethanol	ethanol	NOUN
eurjchem-169	267	10	is	be	AUX
eurjchem-169	267	11	shown	show	VERB
eurjchem-169	267	12	in	in	ADP
eurjchem-169	267	13	figure	figure	NOUN
eurjchem-169	267	14	5	5	NUM
eurjchem-169	267	15	.	.	PUNCT
eurjchem-169	268	1	on	on	ADP
eurjchem-169	268	2	the	the	DET
eurjchem-169	268	3	basis	basis	NOUN
eurjchem-169	268	4	of	of	ADP
eurjchem-169	268	5	fully	fully	ADV
eurjchem-169	268	6	optimized	optimize	VERB
eurjchem-169	268	7	ground‐state	ground‐state	NOUN
eurjchem-169	268	8	structure	structure	NOUN
eurjchem-169	268	9	,	,	PUNCT
eurjchem-169	268	10	td‐dft	td‐dft	PROPN
eurjchem-169	268	11	/	/	SYM
eurjchem-169	268	12	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-169	268	13	,	,	PUNCT
eurjchem-169	268	14	p	p	NOUN
eurjchem-169	268	15	)	)	PUNCT
eurjchem-169	268	16	calculations	calculation	NOUN
eurjchem-169	268	17	have	have	AUX
eurjchem-169	268	18	been	be	AUX
eurjchem-169	268	19	used	use	VERB
eurjchem-169	268	20	to	to	PART
eurjchem-169	268	21	determine	determine	VERB
eurjchem-169	268	22	the	the	DET
eurjchem-169	268	23	low‐lying	low‐lye	VERB
eurjchem-169	268	24	excited	excited	ADJ
eurjchem-169	268	25	states	state	NOUN
eurjchem-169	268	26	of	of	ADP
eurjchem-169	268	27	mtd	mtd	PROPN
eurjchem-169	268	28	.	.	PUNCT
eurjchem-169	269	1	the	the	DET
eurjchem-169	269	2	calculated	calculate	VERB
eurjchem-169	269	3	results	result	NOUN
eurjchem-169	269	4	involving	involve	VERB
eurjchem-169	269	5	the	the	DET
eurjchem-169	269	6	vertical	vertical	ADJ
eurjchem-169	269	7	excitation	excitation	NOUN
eurjchem-169	269	8	energies	energy	NOUN
eurjchem-169	269	9	,	,	PUNCT
eurjchem-169	269	10	oscillator	oscillator	NOUN
eurjchem-169	269	11	strength	strength	NOUN
eurjchem-169	269	12	(	(	PUNCT
eurjchem-169	269	13	f	f	X
eurjchem-169	269	14	)	)	PUNCT
eurjchem-169	269	15	and	and	CCONJ
eurjchem-169	269	16	wavelength	wavelength	NOUN
eurjchem-169	269	17	are	be	AUX
eurjchem-169	269	18	carried	carry	VERB
eurjchem-169	269	19	out	out	ADP
eurjchem-169	269	20	and	and	CCONJ
eurjchem-169	269	21	compared	compare	VERB
eurjchem-169	269	22	with	with	ADP
eurjchem-169	269	23	the	the	DET
eurjchem-169	269	24	measured	measure	VERB
eurjchem-169	269	25	experimental	experimental	ADJ
eurjchem-169	269	26	wavelength	wavelength	NOUN
eurjchem-169	269	27	.	.	PUNCT
eurjchem-169	270	1	typically	typically	ADV
eurjchem-169	270	2	,	,	PUNCT
eurjchem-169	270	3	according	accord	VERB
eurjchem-169	270	4	to	to	ADP
eurjchem-169	270	5	frank‐condon	frank‐condon	PROPN
eurjchem-169	270	6	principle	principle	NOUN
eurjchem-169	270	7	,	,	PUNCT
eurjchem-169	270	8	the	the	DET
eurjchem-169	270	9	maximum	maximum	ADJ
eurjchem-169	270	10	absorption	absorption	NOUN
eurjchem-169	270	11	peak	peak	NOUN
eurjchem-169	270	12	(	(	PUNCT
eurjchem-169	270	13	λmax	λmax	NOUN
eurjchem-169	270	14	)	)	PUNCT
eurjchem-169	270	15	correspond	correspond	VERB
eurjchem-169	270	16	in	in	ADP
eurjchem-169	270	17	an	an	DET
eurjchem-169	270	18	uv‐	uv‐	ADJ
eurjchem-169	270	19	visible	visible	ADJ
eurjchem-169	270	20	spectrum	spectrum	NOUN
eurjchem-169	270	21	to	to	ADP
eurjchem-169	270	22	vertical	vertical	ADJ
eurjchem-169	270	23	excitation	excitation	NOUN
eurjchem-169	270	24	.	.	PUNCT
eurjchem-169	271	1	td‐dft	td‐dft	NOUN
eurjchem-169	271	2	/	/	SYM
eurjchem-169	271	3	b3lyp	b3lyp	NUM
eurjchem-169	271	4	predict	predict	VERB
eurjchem-169	271	5	that	that	SCONJ
eurjchem-169	271	6	one	one	NUM
eurjchem-169	271	7	intense	intense	ADJ
eurjchem-169	271	8	electronic	electronic	ADJ
eurjchem-169	271	9	transition	transition	NOUN
eurjchem-169	271	10	at	at	ADP
eurjchem-169	271	11	(	(	PUNCT
eurjchem-169	271	12	380	380	NUM
eurjchem-169	271	13	nm	nm	NOUN
eurjchem-169	271	14	)	)	PUNCT
eurjchem-169	271	15	with	with	ADP
eurjchem-169	271	16	an	an	DET
eurjchem-169	271	17	oscillator	oscillator	NOUN
eurjchem-169	271	18	strength	strength	NOUN
eurjchem-169	271	19	f=0.000	f=0.000	PROPN
eurjchem-169	271	20	,	,	PUNCT
eurjchem-169	271	21	shows	show	VERB
eurjchem-169	271	22	good	good	ADJ
eurjchem-169	271	23	agreement	agreement	NOUN
eurjchem-169	271	24	with	with	ADP
eurjchem-169	271	25	measured	measure	VERB
eurjchem-169	271	26	experimental	experimental	ADJ
eurjchem-169	271	27	data	datum	NOUN
eurjchem-169	271	28	(	(	PUNCT
eurjchem-169	271	29	λ	λ	NOUN
eurjchem-169	271	30	exp	exp	NOUN
eurjchem-169	271	31	=	=	SYM
eurjchem-169	271	32	401	401	NUM
eurjchem-169	271	33	nm	nm	NOUN
eurjchem-169	271	34	)	)	PUNCT
eurjchem-169	271	35	the	the	DET
eurjchem-169	271	36	homo	homo	NOUN
eurjchem-169	271	37	represents	represent	VERB
eurjchem-169	271	38	the	the	DET
eurjchem-169	271	39	ability	ability	NOUN
eurjchem-169	271	40	to	to	PART
eurjchem-169	271	41	donate	donate	VERB
eurjchem-169	271	42	an	an	DET
eurjchem-169	271	43	electron	electron	NOUN
eurjchem-169	271	44	,	,	PUNCT
eurjchem-169	271	45	lumo	lumo	NOUN
eurjchem-169	271	46	as	as	ADP
eurjchem-169	271	47	an	an	DET
eurjchem-169	271	48	electron	electron	NOUN
eurjchem-169	271	49	acceptor	acceptor	NOUN
eurjchem-169	271	50	represents	represent	VERB
eurjchem-169	271	51	the	the	DET
eurjchem-169	271	52	ability	ability	NOUN
eurjchem-169	271	53	to	to	PART
eurjchem-169	271	54	obtain	obtain	VERB
eurjchem-169	271	55	an	an	DET
eurjchem-169	271	56	electron	electron	NOUN
eurjchem-169	271	57	.	.	PUNCT
eurjchem-169	272	1	the	the	DET
eurjchem-169	272	2	homo	homo	NOUN
eurjchem-169	272	3	and	and	CCONJ
eurjchem-169	272	4	lumo	lumo	NOUN
eurjchem-169	272	5	energy	energy	NOUN
eurjchem-169	272	6	calculated	calculate	VERB
eurjchem-169	272	7	by	by	ADP
eurjchem-169	272	8	b3lyp	b3lyp	SYM
eurjchem-169	272	9	method	method	NOUN
eurjchem-169	272	10	is	be	AUX
eurjchem-169	272	11	shown	show	VERB
eurjchem-169	272	12	below	below	ADP
eurjchem-169	272	13	.	.	PUNCT
eurjchem-169	273	1	this	this	DET
eurjchem-169	273	2	electronic	electronic	ADJ
eurjchem-169	273	3	absorption	absorption	NOUN
eurjchem-169	273	4	corresponds	correspond	VERB
eurjchem-169	273	5	to	to	ADP
eurjchem-169	273	6	the	the	DET
eurjchem-169	273	7	transition	transition	NOUN
eurjchem-169	273	8	from	from	ADP
eurjchem-169	273	9	the	the	DET
eurjchem-169	273	10	ground	ground	NOUN
eurjchem-169	273	11	to	to	ADP
eurjchem-169	273	12	the	the	DET
eurjchem-169	273	13	first	first	ADJ
eurjchem-169	273	14	excited	excited	ADJ
eurjchem-169	273	15	state	state	NOUN
eurjchem-169	273	16	and	and	CCONJ
eurjchem-169	273	17	is	be	AUX
eurjchem-169	273	18	mainly	mainly	ADV
eurjchem-169	273	19	described	describe	VERB
eurjchem-169	273	20	by	by	ADP
eurjchem-169	273	21	one	one	NUM
eurjchem-169	273	22	electron	electron	NOUN
eurjchem-169	273	23	excitation	excitation	NOUN
eurjchem-169	273	24	from	from	ADP
eurjchem-169	273	25	the	the	DET
eurjchem-169	273	26	highest	high	ADJ
eurjchem-169	273	27	occupied	occupy	VERB
eurjchem-169	273	28	molecular	molecular	ADJ
eurjchem-169	273	29	orbital	orbital	ADJ
eurjchem-169	273	30	(	(	PUNCT
eurjchem-169	273	31	homo	homo	NOUN
eurjchem-169	273	32	)	)	PUNCT
eurjchem-169	273	33	to	to	ADP
eurjchem-169	273	34	the	the	DET
eurjchem-169	273	35	lowest	low	ADJ
eurjchem-169	273	36	unoccupied	unoccupied	ADJ
eurjchem-169	273	37	molecular	molecular	ADJ
eurjchem-169	273	38	orbital	orbital	ADJ
eurjchem-169	273	39	(	(	PUNCT
eurjchem-169	273	40	lumo	lumo	NOUN
eurjchem-169	273	41	)	)	PUNCT
eurjchem-169	273	42	.	.	PUNCT
eurjchem-169	274	1	energy	energy	NOUN
eurjchem-169	274	2	difference	difference	NOUN
eurjchem-169	274	3	between	between	ADP
eurjchem-169	274	4	homo	homo	NOUN
eurjchem-169	274	5	and	and	CCONJ
eurjchem-169	274	6	lumo	lumo	NOUN
eurjchem-169	274	7	analysis	analysis	NOUN
eurjchem-169	274	8	is	be	AUX
eurjchem-169	274	9	called	call	VERB
eurjchem-169	274	10	as	as	ADP
eurjchem-169	274	11	energy	energy	NOUN
eurjchem-169	274	12	gap	gap	NOUN
eurjchem-169	274	13	that	that	PRON
eurjchem-169	274	14	is	be	AUX
eurjchem-169	274	15	an	an	DET
eurjchem-169	274	16	important	important	ADJ
eurjchem-169	274	17	stability	stability	NOUN
eurjchem-169	274	18	for	for	ADP
eurjchem-169	274	19	structures	structure	NOUN
eurjchem-169	274	20	.	.	PUNCT
eurjchem-169	275	1	the	the	DET
eurjchem-169	275	2	homo	homo	NOUN
eurjchem-169	275	3	is	be	AUX
eurjchem-169	275	4	located	locate	VERB
eurjchem-169	275	5	over	over	ADP
eurjchem-169	275	6	the	the	DET
eurjchem-169	275	7	imidazole	imidazole	NOUN
eurjchem-169	275	8	ring	ring	NOUN
eurjchem-169	275	9	,	,	PUNCT
eurjchem-169	275	10	the	the	DET
eurjchem-169	275	11	homo	homo	NOUN
eurjchem-169	275	12	→	→	SYM
eurjchem-169	275	13	lumo	lumo	NOUN
eurjchem-169	275	14	transition	transition	NOUN
eurjchem-169	275	15	implies	imply	VERB
eurjchem-169	275	16	an	an	DET
eurjchem-169	275	17	electron	electron	NOUN
eurjchem-169	275	18	density	density	NOUN
eurjchem-169	275	19	transfer	transfer	NOUN
eurjchem-169	275	20	to	to	ADP
eurjchem-169	275	21	no2	no2	NOUN
eurjchem-169	275	22	from	from	ADP
eurjchem-169	275	23	imidazole	imidazole	NOUN
eurjchem-169	275	24	ring	ring	NOUN
eurjchem-169	275	25	.	.	PUNCT
eurjchem-169	276	1	moreover	moreover	ADV
eurjchem-169	276	2	,	,	PUNCT
eurjchem-169	276	3	these	these	DET
eurjchem-169	276	4	orbital	orbital	ADJ
eurjchem-169	276	5	significantly	significantly	ADV
eurjchem-169	276	6	overlap	overlap	NOUN
eurjchem-169	276	7	in	in	ADP
eurjchem-169	276	8	their	their	PRON
eurjchem-169	276	9	position	position	NOUN
eurjchem-169	276	10	for	for	ADP
eurjchem-169	276	11	mtd	mtd	PROPN
eurjchem-169	276	12	.	.	PUNCT
eurjchem-169	277	1	the	the	DET
eurjchem-169	277	2	atomic	atomic	ADJ
eurjchem-169	277	3	orbital	orbital	ADJ
eurjchem-169	277	4	compositions	composition	NOUN
eurjchem-169	277	5	of	of	ADP
eurjchem-169	277	6	the	the	DET
eurjchem-169	277	7	frontier	frontier	NOUN
eurjchem-169	277	8	molecular	molecular	ADJ
eurjchem-169	277	9	orbital	orbital	NOUN
eurjchem-169	277	10	are	be	AUX
eurjchem-169	277	11	sketched	sketch	VERB
eurjchem-169	277	12	in	in	ADP
eurjchem-169	277	13	figure	figure	NOUN
eurjchem-169	277	14	7	7	NUM
eurjchem-169	277	15	.	.	PUNCT
eurjchem-169	277	16	homo	homo	NOUN
eurjchem-169	277	17	energy	energy	NOUN
eurjchem-169	277	18	(	(	PUNCT
eurjchem-169	277	19	b3lyp	b3lyp	SYM
eurjchem-169	277	20	)	)	PUNCT
eurjchem-169	277	21	=	=	PUNCT
eurjchem-169	278	1	6.4284	6.4284	NUM
eurjchem-169	278	2	ev	ev	ADP
eurjchem-169	278	3	lumo	lumo	NOUN
eurjchem-169	278	4	energy	energy	NOUN
eurjchem-169	278	5	(	(	PUNCT
eurjchem-169	278	6	b3lyp	b3lyp	SYM
eurjchem-169	278	7	)	)	PUNCT
eurjchem-169	278	8	=	=	SYM
eurjchem-169	279	1	4.3843	4.3843	NUM
eurjchem-169	279	2	ev	ev	ADP
eurjchem-169	279	3	homo	homo	NOUN
eurjchem-169	279	4	–	–	PUNCT
eurjchem-169	279	5	lumo	lumo	NOUN
eurjchem-169	279	6	energy	energy	NOUN
eurjchem-169	279	7	gap	gap	NOUN
eurjchem-169	279	8	(	(	PUNCT
eurjchem-169	279	9	b3lyp	b3lyp	SYM
eurjchem-169	279	10	)	)	PUNCT
eurjchem-169	279	11	=	=	SYM
eurjchem-169	280	1	2.0441	2.0441	NUM
eurjchem-169	280	2	ev	ev	NOUN
eurjchem-169	280	3	figure	figure	NOUN
eurjchem-169	280	4	7	7	NUM
eurjchem-169	280	5	.	.	PUNCT
eurjchem-169	281	1	the	the	DET
eurjchem-169	281	2	atomic	atomic	ADJ
eurjchem-169	281	3	orbital	orbital	ADJ
eurjchem-169	281	4	compositions	composition	NOUN
eurjchem-169	281	5	of	of	ADP
eurjchem-169	281	6	the	the	DET
eurjchem-169	281	7	frontier	frontier	NOUN
eurjchem-169	281	8	molecular	molecular	ADJ
eurjchem-169	281	9	orbital	orbital	NOUN
eurjchem-169	281	10	for	for	ADP
eurjchem-169	281	11	metronidazole	metronidazole	NOUN
eurjchem-169	281	12	.	.	PUNCT
eurjchem-169	282	1	the	the	DET
eurjchem-169	282	2	calculated	calculate	VERB
eurjchem-169	282	3	self‐consistent	self‐consistent	NOUN
eurjchem-169	282	4	field	field	NOUN
eurjchem-169	282	5	(	(	PUNCT
eurjchem-169	282	6	scf	scf	PROPN
eurjchem-169	282	7	)	)	PUNCT
eurjchem-169	282	8	energy	energy	NOUN
eurjchem-169	282	9	of	of	ADP
eurjchem-169	282	10	mtd	mtd	PROPN
eurjchem-169	282	11	is	be	AUX
eurjchem-169	282	12	‐	‐	NOUN
eurjchem-169	282	13	624.03782	624.03782	NUM
eurjchem-169	282	14	a.u	a.u	PROPN
eurjchem-169	282	15	.	.	PUNCT
eurjchem-169	282	16	moreover	moreover	ADV
eurjchem-169	282	17	lower	low	ADJ
eurjchem-169	282	18	the	the	DET
eurjchem-169	282	19	homo	homo	NOUN
eurjchem-169	282	20	and	and	CCONJ
eurjchem-169	282	21	lumo	lumo	NOUN
eurjchem-169	282	22	energy	energy	NOUN
eurjchem-169	282	23	gap	gap	NOUN
eurjchem-169	282	24	explains	explain	VERB
eurjchem-169	282	25	the	the	DET
eurjchem-169	282	26	eventual	eventual	ADJ
eurjchem-169	282	27	charge	charge	NOUN
eurjchem-169	282	28	transfer	transfer	NOUN
eurjchem-169	282	29	interactions	interaction	NOUN
eurjchem-169	282	30	taking	take	VERB
eurjchem-169	282	31	place	place	NOUN
eurjchem-169	282	32	within	within	ADP
eurjchem-169	282	33	the	the	DET
eurjchem-169	282	34	molecule	molecule	NOUN
eurjchem-169	282	35	.	.	PUNCT
eurjchem-169	283	1	3.6	3.6	NUM
eurjchem-169	283	2	.	.	PUNCT
eurjchem-169	284	1	nmr	nmr	NOUN
eurjchem-169	284	2	analysis	analysis	NOUN
eurjchem-169	284	3	the	the	DET
eurjchem-169	284	4	isotropic	isotropic	ADJ
eurjchem-169	284	5	chemical	chemical	NOUN
eurjchem-169	284	6	shifts	shift	NOUN
eurjchem-169	284	7	are	be	AUX
eurjchem-169	284	8	frequently	frequently	ADV
eurjchem-169	284	9	used	use	VERB
eurjchem-169	284	10	as	as	ADP
eurjchem-169	284	11	an	an	DET
eurjchem-169	284	12	aid	aid	NOUN
eurjchem-169	284	13	in	in	ADP
eurjchem-169	284	14	identification	identification	NOUN
eurjchem-169	284	15	of	of	ADP
eurjchem-169	284	16	reactive	reactive	NOUN
eurjchem-169	284	17	organic	organic	ADJ
eurjchem-169	284	18	as	as	ADV
eurjchem-169	284	19	well	well	ADV
eurjchem-169	284	20	as	as	ADP
eurjchem-169	284	21	ionic	ionic	ADJ
eurjchem-169	284	22	species	specie	NOUN
eurjchem-169	284	23	.	.	PUNCT
eurjchem-169	285	1	it	it	PRON
eurjchem-169	285	2	is	be	AUX
eurjchem-169	285	3	recognized	recognize	VERB
eurjchem-169	285	4	that	that	SCONJ
eurjchem-169	285	5	accurate	accurate	ADJ
eurjchem-169	285	6	predictions	prediction	NOUN
eurjchem-169	285	7	of	of	ADP
eurjchem-169	285	8	molecular	molecular	ADJ
eurjchem-169	285	9	geometries	geometry	NOUN
eurjchem-169	285	10	are	be	AUX
eurjchem-169	285	11	essential	essential	ADJ
eurjchem-169	285	12	for	for	ADP
eurjchem-169	285	13	reliable	reliable	ADJ
eurjchem-169	285	14	calculations	calculation	NOUN
eurjchem-169	285	15	of	of	ADP
eurjchem-169	285	16	magnetic	magnetic	ADJ
eurjchem-169	285	17	properties	property	NOUN
eurjchem-169	285	18	.	.	PUNCT
eurjchem-169	286	1	therefore	therefore	ADV
eurjchem-169	286	2	,	,	PUNCT
eurjchem-169	286	3	full	full	ADJ
eurjchem-169	286	4	geometry	geometry	NOUN
eurjchem-169	286	5	optimization	optimization	NOUN
eurjchem-169	286	6	of	of	ADP
eurjchem-169	286	7	mtd	mtd	PROPN
eurjchem-169	286	8	were	be	AUX
eurjchem-169	286	9	performed	perform	VERB
eurjchem-169	286	10	by	by	ADP
eurjchem-169	286	11	using	use	VERB
eurjchem-169	286	12	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-169	286	13	,	,	PUNCT
eurjchem-169	286	14	p	p	NOUN
eurjchem-169	286	15	)	)	PUNCT
eurjchem-169	286	16	method	method	NOUN
eurjchem-169	286	17	.	.	PUNCT
eurjchem-169	287	1	then	then	ADV
eurjchem-169	287	2	,	,	PUNCT
eurjchem-169	287	3	gauge‐	gauge‐	VERB
eurjchem-169	287	4	independent	independent	ADJ
eurjchem-169	287	5	atomic	atomic	ADJ
eurjchem-169	287	6	orbital	orbital	NOUN
eurjchem-169	287	7	(	(	PUNCT
eurjchem-169	287	8	giao	giao	PROPN
eurjchem-169	287	9	)	)	PUNCT
eurjchem-169	287	10	1h	1h	NUM
eurjchem-169	287	11	and	and	CCONJ
eurjchem-169	287	12	13c	13c	NOUN
eurjchem-169	287	13	chemical	chemical	NOUN
eurjchem-169	287	14	shift	shift	NOUN
eurjchem-169	287	15	calculations	calculation	NOUN
eurjchem-169	287	16	of	of	ADP
eurjchem-169	287	17	the	the	DET
eurjchem-169	287	18	compound	compound	NOUN
eurjchem-169	287	19	has	have	AUX
eurjchem-169	287	20	been	be	AUX
eurjchem-169	287	21	made	make	VERB
eurjchem-169	287	22	by	by	ADP
eurjchem-169	287	23	same	same	ADJ
eurjchem-169	287	24	method	method	NOUN
eurjchem-169	287	25	.	.	PUNCT
eurjchem-169	288	1	application	application	NOUN
eurjchem-169	288	2	of	of	ADP
eurjchem-169	288	3	the	the	DET
eurjchem-169	288	4	giao	giao	NOUN
eurjchem-169	288	5	[	[	X
eurjchem-169	288	6	10,11	10,11	NUM
eurjchem-169	288	7	]	]	X
eurjchem-169	288	8	approach	approach	NOUN
eurjchem-169	288	9	to	to	ADP
eurjchem-169	288	10	molecular	molecular	ADJ
eurjchem-169	288	11	systems	system	NOUN
eurjchem-169	288	12	was	be	AUX
eurjchem-169	288	13	significantly	significantly	ADV
eurjchem-169	288	14	improved	improve	VERB
eurjchem-169	288	15	by	by	ADP
eurjchem-169	288	16	an	an	DET
eurjchem-169	288	17	efficient	efficient	ADJ
eurjchem-169	288	18	application	application	NOUN
eurjchem-169	288	19	of	of	ADP
eurjchem-169	288	20	the	the	DET
eurjchem-169	288	21	method	method	NOUN
eurjchem-169	288	22	to	to	ADP
eurjchem-169	288	23	the	the	DET
eurjchem-169	288	24	ab	ab	PROPN
eurjchem-169	288	25	initio	initio	PROPN
eurjchem-169	288	26	scf	scf	PROPN
eurjchem-169	288	27	calculations	calculation	NOUN
eurjchem-169	288	28	,	,	PUNCT
eurjchem-169	288	29	using	use	VERB
eurjchem-169	288	30	techniques	technique	NOUN
eurjchem-169	288	31	borrowed	borrow	VERB
eurjchem-169	288	32	from	from	ADP
eurjchem-169	288	33	analytic	analytic	ADJ
eurjchem-169	288	34	derivative	derivative	ADJ
eurjchem-169	288	35	methodologies	methodology	NOUN
eurjchem-169	288	36	.	.	PUNCT
eurjchem-169	289	1	giao	giao	NOUN
eurjchem-169	289	2	procedure	procedure	NOUN
eurjchem-169	289	3	is	be	AUX
eurjchem-169	289	4	somewhat	somewhat	ADV
eurjchem-169	289	5	superior	superior	ADJ
eurjchem-169	289	6	since	since	SCONJ
eurjchem-169	289	7	it	it	PRON
eurjchem-169	289	8	exhibits	exhibit	VERB
eurjchem-169	289	9	a	a	DET
eurjchem-169	289	10	faster	fast	ADJ
eurjchem-169	289	11	convergence	convergence	NOUN
eurjchem-169	289	12	of	of	ADP
eurjchem-169	289	13	the	the	DET
eurjchem-169	289	14	calculated	calculate	VERB
eurjchem-169	289	15	properties	property	NOUN
eurjchem-169	289	16	upon	upon	SCONJ
eurjchem-169	289	17	extension	extension	NOUN
eurjchem-169	289	18	of	of	ADP
eurjchem-169	289	19	the	the	DET
eurjchem-169	289	20	basis	basis	NOUN
eurjchem-169	289	21	set	set	NOUN
eurjchem-169	289	22	used	use	VERB
eurjchem-169	289	23	.	.	PUNCT
eurjchem-169	290	1	taking	take	VERB
eurjchem-169	290	2	into	into	ADP
eurjchem-169	290	3	account	account	NOUN
eurjchem-169	290	4	the	the	DET
eurjchem-169	290	5	computational	computational	ADJ
eurjchem-169	290	6	cost	cost	NOUN
eurjchem-169	290	7	and	and	CCONJ
eurjchem-169	290	8	the	the	DET
eurjchem-169	290	9	effectiveness	effectiveness	NOUN
eurjchem-169	290	10	of	of	ADP
eurjchem-169	290	11	calculation	calculation	NOUN
eurjchem-169	290	12	,	,	PUNCT
eurjchem-169	290	13	the	the	DET
eurjchem-169	290	14	giao	giao	NOUN
eurjchem-169	290	15	method	method	NOUN
eurjchem-169	290	16	seems	seem	VERB
eurjchem-169	290	17	to	to	PART
eurjchem-169	290	18	be	be	AUX
eurjchem-169	290	19	preferable	preferable	ADJ
eurjchem-169	290	20	from	from	ADP
eurjchem-169	290	21	many	many	ADJ
eurjchem-169	290	22	aspects	aspect	NOUN
eurjchem-169	290	23	at	at	ADP
eurjchem-169	290	24	the	the	DET
eurjchem-169	290	25	present	present	ADJ
eurjchem-169	290	26	state	state	NOUN
eurjchem-169	290	27	of	of	ADP
eurjchem-169	290	28	this	this	DET
eurjchem-169	290	29	subject	subject	NOUN
eurjchem-169	290	30	.	.	PUNCT
eurjchem-169	291	1	144	144	NUM
eurjchem-169	291	2	chamundeeswari	chamundeeswari	X
eurjchem-169	291	3	et	et	PROPN
eurjchem-169	291	4	al	al	PROPN
eurjchem-169	291	5	.	.	PUNCT
eurjchem-169	291	6	/	/	SYM
eurjchem-169	291	7	european	european	PROPN
eurjchem-169	291	8	journal	journal	PROPN
eurjchem-169	291	9	of	of	ADP
eurjchem-169	291	10	chemistry	chemistry	NOUN
eurjchem-169	291	11	2	2	NUM
eurjchem-169	291	12	(	(	PUNCT
eurjchem-169	291	13	2	2	NUM
eurjchem-169	291	14	)	)	PUNCT
eurjchem-169	291	15	(	(	PUNCT
eurjchem-169	291	16	2011	2011	NUM
eurjchem-169	291	17	)	)	PUNCT
eurjchem-169	291	18	136‐145	136‐145	PROPN
eurjchem-169	291	19	table	table	NOUN
eurjchem-169	291	20	4	4	NUM
eurjchem-169	291	21	.	.	PUNCT
eurjchem-169	291	22	experimental	experimental	ADJ
eurjchem-169	291	23	and	and	CCONJ
eurjchem-169	291	24	theoretical	theoretical	ADJ
eurjchem-169	291	25	chemical	chemical	ADJ
eurjchem-169	291	26	shifts	shift	NOUN
eurjchem-169	291	27	(	(	PUNCT
eurjchem-169	291	28	13c	13c	NOUN
eurjchem-169	291	29	,	,	PUNCT
eurjchem-169	291	30	1h	1h	NUM
eurjchem-169	291	31	)	)	PUNCT
eurjchem-169	291	32	of	of	ADP
eurjchem-169	291	33	mtd	mtd	PROPN
eurjchem-169	291	34	by	by	ADP
eurjchem-169	291	35	b3lyp/6‐311g(d	b3lyp/6‐311g(d	PROPN
eurjchem-169	291	36	,	,	PUNCT
eurjchem-169	291	37	p	p	NOUN
eurjchem-169	291	38	)	)	PUNCT
eurjchem-169	291	39	method	method	NOUN
eurjchem-169	291	40	[	[	X
eurjchem-169	291	41	δ(ppm	δ(ppm	NOUN
eurjchem-169	291	42	)	)	PUNCT
eurjchem-169	291	43	]	]	PUNCT
eurjchem-169	291	44	.	.	PUNCT
eurjchem-169	292	1	atom	atom	NOUN
eurjchem-169	292	2	position	position	NOUN
eurjchem-169	292	3	experimental	experimental	PROPN
eurjchem-169	292	4	b3lyp	b3lyp	PROPN
eurjchem-169	292	5	6‐311g(d	6‐311g(d	X
eurjchem-169	292	6	)	)	PUNCT
eurjchem-169	292	7	atom	atom	NOUN
eurjchem-169	292	8	position	position	NOUN
eurjchem-169	292	9	experimental	experimental	PROPN
eurjchem-169	292	10	b3lyp	b3lyp	PROPN
eurjchem-169	292	11	6‐311g(d	6‐311g(d	X
eurjchem-169	292	12	)	)	PUNCT
eurjchem-169	292	13	c1	c1	PROPN
eurjchem-169	292	14	153.28	153.28	NUM
eurjchem-169	292	15	156.32	156.32	NUM
eurjchem-169	292	16	o12	o12	NOUN
eurjchem-169	292	17	‐1649.99	‐1649.99	PUNCT
eurjchem-169	292	18	c2	c2	PROPN
eurjchem-169	292	19	133.41	133.41	NUM
eurjchem-169	292	20	137.82	137.82	NUM
eurjchem-169	292	21	o13	o13	NOUN
eurjchem-169	292	22	‐1676.48	‐1676.48	PRON
eurjchem-169	292	23	c3	c3	PROPN
eurjchem-169	292	24	153.28	153.28	NUM
eurjchem-169	292	25	163.93	163.93	NUM
eurjchem-169	292	26	c14	c14	NOUN
eurjchem-169	292	27	48.7	48.7	NUM
eurjchem-169	292	28	41.72	41.72	NUM
eurjchem-169	292	29	n4	n4	PROPN
eurjchem-169	292	30	74.02	74.02	NUM
eurjchem-169	292	31	h15	h15	NOUN
eurjchem-169	292	32	3.78	3.78	NUM
eurjchem-169	292	33	4.49	4.49	NUM
eurjchem-169	292	34	h5	h5	NOUN
eurjchem-169	292	35	7.91	7.91	NUM
eurjchem-169	292	36	9.15	9.15	NUM
eurjchem-169	292	37	h16	h16	PROPN
eurjchem-169	292	38	3.78	3.78	NUM
eurjchem-169	292	39	4.69	4.69	NUM
eurjchem-169	292	40	n6	n6	PROPN
eurjchem-169	292	41	‐67.34	‐67.34	PROPN
eurjchem-169	292	42	c17	c17	NOUN
eurjchem-169	292	43	60.76	60.76	NUM
eurjchem-169	292	44	53.68	53.68	NUM
eurjchem-169	292	45	c7	c7	PROPN
eurjchem-169	292	46	13.96	13.96	NUM
eurjchem-169	292	47	4.98	4.98	NUM
eurjchem-169	292	48	h18	h18	NOUN
eurjchem-169	292	49	4.37	4.37	NUM
eurjchem-169	292	50	4.59	4.59	NUM
eurjchem-169	292	51	h8	h8	PROPN
eurjchem-169	292	52	2.37	2.37	NUM
eurjchem-169	292	53	2.564	2.564	NUM
eurjchem-169	292	54	h19	h19	PROPN
eurjchem-169	292	55	4.37	4.37	NUM
eurjchem-169	292	56	4.54	4.54	NUM
eurjchem-169	292	57	h9	h9	PROPN
eurjchem-169	292	58	2.37	2.37	NUM
eurjchem-169	292	59	2.5102	2.5102	NUM
eurjchem-169	292	60	o20	o20	NOUN
eurjchem-169	292	61	290.77	290.77	NUM
eurjchem-169	292	62	h10	h10	NOUN
eurjchem-169	292	63	2.37	2.37	NUM
eurjchem-169	292	64	2.68	2.68	NUM
eurjchem-169	292	65	h21	h21	NOUN
eurjchem-169	292	66	4.64	4.64	NUM
eurjchem-169	292	67	2.89	2.89	NUM
eurjchem-169	292	68	n11	n11	PROPN
eurjchem-169	292	69	‐331.81	‐331.81	NOUN
eurjchem-169	292	70	on	on	ADP
eurjchem-169	292	71	the	the	DET
eurjchem-169	292	72	other	other	ADJ
eurjchem-169	292	73	hand	hand	NOUN
eurjchem-169	293	1	,	,	PUNCT
eurjchem-169	293	2	the	the	DET
eurjchem-169	293	3	density	density	NOUN
eurjchem-169	293	4	functional	functional	ADJ
eurjchem-169	293	5	methodologies	methodology	NOUN
eurjchem-169	293	6	offer	offer	VERB
eurjchem-169	293	7	an	an	DET
eurjchem-169	293	8	effective	effective	ADJ
eurjchem-169	293	9	alternative	alternative	NOUN
eurjchem-169	293	10	to	to	ADP
eurjchem-169	293	11	the	the	DET
eurjchem-169	293	12	conventional	conventional	ADJ
eurjchem-169	293	13	correlated	correlate	VERB
eurjchem-169	293	14	methods	method	NOUN
eurjchem-169	293	15	,	,	PUNCT
eurjchem-169	293	16	due	due	ADP
eurjchem-169	293	17	to	to	ADP
eurjchem-169	293	18	their	their	PRON
eurjchem-169	293	19	significantly	significantly	ADV
eurjchem-169	293	20	lower	low	ADJ
eurjchem-169	293	21	computational	computational	ADJ
eurjchem-169	293	22	cost	cost	NOUN
eurjchem-169	293	23	.	.	PUNCT
eurjchem-169	294	1	the	the	DET
eurjchem-169	294	2	molecular	molecular	ADJ
eurjchem-169	294	3	structure	structure	NOUN
eurjchem-169	294	4	of	of	ADP
eurjchem-169	294	5	mtd	mtd	PROPN
eurjchem-169	294	6	is	be	AUX
eurjchem-169	294	7	optimized	optimize	VERB
eurjchem-169	294	8	by	by	ADP
eurjchem-169	294	9	using	use	VERB
eurjchem-169	294	10	b3lyp	b3lyp	NUM
eurjchem-169	294	11	method	method	NOUN
eurjchem-169	294	12	.	.	PUNCT
eurjchem-169	295	1	then	then	ADV
eurjchem-169	295	2	,	,	PUNCT
eurjchem-169	295	3	gauge‐independent	gauge‐independent	ADJ
eurjchem-169	295	4	atomic	atomic	ADJ
eurjchem-169	295	5	orbital	orbital	NOUN
eurjchem-169	295	6	(	(	PUNCT
eurjchem-169	295	7	giao	giao	NOUN
eurjchem-169	295	8	)	)	PUNCT
eurjchem-169	295	9	13c	13c	NOUN
eurjchem-169	295	10	and	and	CCONJ
eurjchem-169	295	11	1h	1h	NUM
eurjchem-169	295	12	chemical	chemical	NOUN
eurjchem-169	295	13	shift	shift	NOUN
eurjchem-169	295	14	calculations	calculation	NOUN
eurjchem-169	295	15	of	of	ADP
eurjchem-169	295	16	the	the	DET
eurjchem-169	295	17	title	title	NOUN
eurjchem-169	295	18	compound	compound	NOUN
eurjchem-169	295	19	is	be	AUX
eurjchem-169	295	20	made	make	VERB
eurjchem-169	295	21	by	by	ADP
eurjchem-169	295	22	using	use	VERB
eurjchem-169	295	23	b3lyp	b3lyp	NUM
eurjchem-169	295	24	method	method	NOUN
eurjchem-169	295	25	.	.	PUNCT
eurjchem-169	296	1	the	the	DET
eurjchem-169	296	2	1h	1h	NUM
eurjchem-169	296	3	and	and	CCONJ
eurjchem-169	296	4	13c	13c	NOUN
eurjchem-169	296	5	chemical	chemical	NOUN
eurjchem-169	296	6	shifts	shift	NOUN
eurjchem-169	296	7	were	be	AUX
eurjchem-169	296	8	measured	measure	VERB
eurjchem-169	296	9	in	in	ADP
eurjchem-169	296	10	a	a	DET
eurjchem-169	296	11	less	less	ADV
eurjchem-169	296	12	polar	polar	ADJ
eurjchem-169	296	13	(	(	PUNCT
eurjchem-169	296	14	dmso	dmso	ADJ
eurjchem-169	296	15	)	)	PUNCT
eurjchem-169	296	16	solvent	solvent	NOUN
eurjchem-169	296	17	.	.	PUNCT
eurjchem-169	297	1	the	the	DET
eurjchem-169	297	2	result	result	NOUN
eurjchem-169	297	3	in	in	ADP
eurjchem-169	297	4	table	table	NOUN
eurjchem-169	297	5	4	4	NUM
eurjchem-169	297	6	shows	show	VERB
eurjchem-169	297	7	that	that	SCONJ
eurjchem-169	297	8	the	the	DET
eurjchem-169	297	9	range	range	NOUN
eurjchem-169	297	10	13c	13c	NOUN
eurjchem-169	297	11	nmr	nmr	NOUN
eurjchem-169	297	12	chemical	chemical	NOUN
eurjchem-169	297	13	shift	shift	NOUN
eurjchem-169	297	14	of	of	ADP
eurjchem-169	297	15	the	the	DET
eurjchem-169	297	16	typical	typical	ADJ
eurjchem-169	297	17	organic	organic	ADJ
eurjchem-169	297	18	molecule	molecule	NOUN
eurjchem-169	297	19	usually	usually	ADV
eurjchem-169	297	20	is	be	AUX
eurjchem-169	297	21	>	>	X
eurjchem-169	297	22	100	100	NUM
eurjchem-169	297	23	[	[	X
eurjchem-169	297	24	47,48	47,48	NUM
eurjchem-169	297	25	]	]	PUNCT
eurjchem-169	297	26	,	,	PUNCT
eurjchem-169	297	27	the	the	DET
eurjchem-169	297	28	accuracy	accuracy	NOUN
eurjchem-169	297	29	ensures	ensure	VERB
eurjchem-169	297	30	reliable	reliable	ADJ
eurjchem-169	297	31	interpretation	interpretation	NOUN
eurjchem-169	297	32	of	of	ADP
eurjchem-169	297	33	spectroscopic	spectroscopic	ADJ
eurjchem-169	297	34	parameters	parameter	NOUN
eurjchem-169	297	35	.	.	PUNCT
eurjchem-169	298	1	it	it	PRON
eurjchem-169	298	2	is	be	AUX
eurjchem-169	298	3	true	true	ADJ
eurjchem-169	298	4	from	from	ADP
eurjchem-169	298	5	the	the	DET
eurjchem-169	298	6	above	above	ADJ
eurjchem-169	298	7	literature	literature	NOUN
eurjchem-169	298	8	value	value	NOUN
eurjchem-169	298	9	,	,	PUNCT
eurjchem-169	298	10	in	in	ADP
eurjchem-169	298	11	our	our	PRON
eurjchem-169	298	12	present	present	ADJ
eurjchem-169	298	13	study	study	NOUN
eurjchem-169	298	14	,	,	PUNCT
eurjchem-169	298	15	the	the	DET
eurjchem-169	298	16	title	title	NOUN
eurjchem-169	298	17	molecule	molecule	PROPN
eurjchem-169	298	18	mtd	mtd	PROPN
eurjchem-169	298	19	also	also	ADV
eurjchem-169	298	20	falls	fall	VERB
eurjchem-169	298	21	with	with	ADP
eurjchem-169	298	22	the	the	DET
eurjchem-169	298	23	above	above	ADJ
eurjchem-169	298	24	literature	literature	NOUN
eurjchem-169	298	25	data	datum	NOUN
eurjchem-169	298	26	except	except	SCONJ
eurjchem-169	298	27	with	with	ADP
eurjchem-169	298	28	the	the	DET
eurjchem-169	298	29	methyl	methyl	NOUN
eurjchem-169	298	30	carbon	carbon	NOUN
eurjchem-169	298	31	and	and	CCONJ
eurjchem-169	298	32	ethylene	ethylene	NOUN
eurjchem-169	298	33	carbon	carbon	NOUN
eurjchem-169	298	34	atoms	atom	NOUN
eurjchem-169	298	35	.	.	PUNCT
eurjchem-169	299	1	in	in	ADP
eurjchem-169	299	2	the	the	DET
eurjchem-169	299	3	present	present	ADJ
eurjchem-169	299	4	paper	paper	NOUN
eurjchem-169	299	5	,	,	PUNCT
eurjchem-169	299	6	the	the	DET
eurjchem-169	299	7	signal	signal	NOUN
eurjchem-169	299	8	observed	observe	VERB
eurjchem-169	299	9	at	at	ADP
eurjchem-169	299	10	153.28	153.28	NUM
eurjchem-169	299	11	ppm	ppm	NOUN
eurjchem-169	299	12	in	in	ADP
eurjchem-169	299	13	13c	13c	NOUN
eurjchem-169	299	14	nmr	nmr	NOUN
eurjchem-169	299	15	spectrum	spectrum	NOUN
eurjchem-169	299	16	is	be	AUX
eurjchem-169	299	17	assigned	assign	VERB
eurjchem-169	299	18	to	to	ADP
eurjchem-169	299	19	c1	c1	PROPN
eurjchem-169	299	20	and	and	CCONJ
eurjchem-169	299	21	c3	c3	PROPN
eurjchem-169	299	22	carbon	carbon	NOUN
eurjchem-169	299	23	atoms	atom	NOUN
eurjchem-169	299	24	shows	show	VERB
eurjchem-169	299	25	good	good	ADJ
eurjchem-169	299	26	agreement	agreement	NOUN
eurjchem-169	299	27	with	with	ADP
eurjchem-169	299	28	calculated	calculate	VERB
eurjchem-169	299	29	chemical	chemical	ADJ
eurjchem-169	299	30	shifts	shift	NOUN
eurjchem-169	299	31	value	value	NOUN
eurjchem-169	299	32	of	of	ADP
eurjchem-169	299	33	156.32	156.32	NUM
eurjchem-169	299	34	and	and	CCONJ
eurjchem-169	299	35	163.93	163.93	NUM
eurjchem-169	299	36	ppm	ppm	NOUN
eurjchem-169	299	37	respectively	respectively	ADV
eurjchem-169	299	38	as	as	SCONJ
eurjchem-169	299	39	shown	show	VERB
eurjchem-169	299	40	in	in	ADP
eurjchem-169	299	41	table	table	NOUN
eurjchem-169	299	42	4.the	4.the	PRON
eurjchem-169	299	43	h	h	NOUN
eurjchem-169	299	44	atom	atom	NOUN
eurjchem-169	299	45	is	be	AUX
eurjchem-169	299	46	the	the	DET
eurjchem-169	299	47	smallest	small	ADJ
eurjchem-169	299	48	of	of	ADP
eurjchem-169	299	49	all	all	DET
eurjchem-169	299	50	atoms	atom	NOUN
eurjchem-169	299	51	and	and	CCONJ
eurjchem-169	299	52	mostly	mostly	ADV
eurjchem-169	299	53	localized	localize	VERB
eurjchem-169	299	54	on	on	ADP
eurjchem-169	299	55	the	the	DET
eurjchem-169	299	56	periphery	periphery	NOUN
eurjchem-169	299	57	of	of	ADP
eurjchem-169	299	58	the	the	DET
eurjchem-169	299	59	molecules	molecule	NOUN
eurjchem-169	299	60	.	.	PUNCT
eurjchem-169	300	1	therefore	therefore	ADV
eurjchem-169	300	2	their	their	PRON
eurjchem-169	300	3	chemical	chemical	ADJ
eurjchem-169	300	4	shifts	shift	NOUN
eurjchem-169	300	5	would	would	AUX
eurjchem-169	300	6	be	be	AUX
eurjchem-169	300	7	more	more	ADV
eurjchem-169	300	8	susceptible	susceptible	ADJ
eurjchem-169	300	9	to	to	ADP
eurjchem-169	300	10	intermolecular	intermolecular	ADJ
eurjchem-169	300	11	interactions	interaction	NOUN
eurjchem-169	300	12	in	in	ADP
eurjchem-169	300	13	the	the	DET
eurjchem-169	300	14	aqueous	aqueous	ADJ
eurjchem-169	300	15	solution	solution	NOUN
eurjchem-169	300	16	as	as	ADP
eurjchem-169	300	17	compared	compare	VERB
eurjchem-169	300	18	with	with	ADP
eurjchem-169	300	19	that	that	PRON
eurjchem-169	300	20	of	of	ADP
eurjchem-169	300	21	other	other	ADJ
eurjchem-169	300	22	heavier	heavy	ADJ
eurjchem-169	300	23	atoms	atom	NOUN
eurjchem-169	300	24	.	.	PUNCT
eurjchem-169	301	1	another	another	DET
eurjchem-169	301	2	important	important	ADJ
eurjchem-169	301	3	aspect	aspect	NOUN
eurjchem-169	301	4	is	be	AUX
eurjchem-169	301	5	that	that	SCONJ
eurjchem-169	301	6	,	,	PUNCT
eurjchem-169	301	7	hydrogen	hydrogen	NOUN
eurjchem-169	301	8	attached	attach	VERB
eurjchem-169	301	9	or	or	CCONJ
eurjchem-169	301	10	nearby	nearby	ADV
eurjchem-169	301	11	electron‐withdrawing	electron‐withdrawe	VERB
eurjchem-169	301	12	atom	atom	NOUN
eurjchem-169	301	13	or	or	CCONJ
eurjchem-169	301	14	group	group	NOUN
eurjchem-169	301	15	can	can	AUX
eurjchem-169	301	16	decrease	decrease	VERB
eurjchem-169	301	17	the	the	DET
eurjchem-169	301	18	shielding	shielding	NOUN
eurjchem-169	301	19	and	and	CCONJ
eurjchem-169	301	20	move	move	VERB
eurjchem-169	301	21	the	the	DET
eurjchem-169	301	22	resonance	resonance	NOUN
eurjchem-169	301	23	of	of	ADP
eurjchem-169	301	24	attached	attach	VERB
eurjchem-169	301	25	proton	proton	NOUN
eurjchem-169	301	26	towards	towards	ADP
eurjchem-169	301	27	a	a	DET
eurjchem-169	301	28	higher	high	ADJ
eurjchem-169	301	29	frequency	frequency	NOUN
eurjchem-169	301	30	.	.	PUNCT
eurjchem-169	302	1	by	by	ADP
eurjchem-169	302	2	contrast	contrast	NOUN
eurjchem-169	302	3	electron	electron	NOUN
eurjchem-169	302	4	donating	donate	VERB
eurjchem-169	302	5	atom	atom	NOUN
eurjchem-169	302	6	or	or	CCONJ
eurjchem-169	302	7	group	group	NOUN
eurjchem-169	302	8	increases	increase	VERB
eurjchem-169	302	9	the	the	DET
eurjchem-169	302	10	shielding	shielding	NOUN
eurjchem-169	302	11	and	and	CCONJ
eurjchem-169	302	12	moves	move	VERB
eurjchem-169	302	13	the	the	DET
eurjchem-169	302	14	resonance	resonance	NOUN
eurjchem-169	302	15	towards	towards	ADP
eurjchem-169	302	16	a	a	DET
eurjchem-169	302	17	lower	low	ADJ
eurjchem-169	302	18	frequency	frequency	NOUN
eurjchem-169	302	19	.	.	PUNCT
eurjchem-169	303	1	in	in	ADP
eurjchem-169	303	2	this	this	DET
eurjchem-169	303	3	study	study	NOUN
eurjchem-169	303	4	,	,	PUNCT
eurjchem-169	303	5	the	the	DET
eurjchem-169	303	6	chemical	chemical	ADJ
eurjchem-169	303	7	shifts	shift	NOUN
eurjchem-169	303	8	obtained	obtain	VERB
eurjchem-169	303	9	and	and	CCONJ
eurjchem-169	303	10	calculated	calculate	VERB
eurjchem-169	303	11	for	for	SCONJ
eurjchem-169	303	12	the	the	DET
eurjchem-169	303	13	hydrogen	hydrogen	NOUN
eurjchem-169	303	14	atoms	atom	NOUN
eurjchem-169	303	15	of	of	ADP
eurjchem-169	303	16	methyl	methyl	NOUN
eurjchem-169	303	17	groups	group	NOUN
eurjchem-169	303	18	are	be	AUX
eurjchem-169	303	19	quite	quite	ADV
eurjchem-169	303	20	low	low	ADJ
eurjchem-169	303	21	.	.	PUNCT
eurjchem-169	304	1	all	all	DET
eurjchem-169	304	2	values	value	NOUN
eurjchem-169	304	3	are	be	AUX
eurjchem-169	304	4	≤	≤	NUM
eurjchem-169	304	5	3	3	NUM
eurjchem-169	304	6	ppm	ppm	NOUN
eurjchem-169	304	7	[	[	X
eurjchem-169	304	8	48	48	NUM
eurjchem-169	304	9	]	]	PUNCT
eurjchem-169	304	10	due	due	ADP
eurjchem-169	304	11	to	to	ADP
eurjchem-169	304	12	the	the	DET
eurjchem-169	304	13	shielding	shielding	NOUN
eurjchem-169	304	14	effect	effect	NOUN
eurjchem-169	304	15	.	.	PUNCT
eurjchem-169	305	1	it	it	PRON
eurjchem-169	305	2	is	be	AUX
eurjchem-169	305	3	also	also	ADV
eurjchem-169	305	4	true	true	ADJ
eurjchem-169	305	5	from	from	ADP
eurjchem-169	305	6	above	above	ADP
eurjchem-169	305	7	literature	literature	NOUN
eurjchem-169	305	8	data	datum	NOUN
eurjchem-169	305	9	in	in	ADP
eurjchem-169	305	10	the	the	DET
eurjchem-169	305	11	present	present	ADJ
eurjchem-169	305	12	study	study	NOUN
eurjchem-169	305	13	the	the	DET
eurjchem-169	305	14	methyl	methyl	NOUN
eurjchem-169	305	15	protons	proton	NOUN
eurjchem-169	305	16	at	at	ADP
eurjchem-169	305	17	the	the	DET
eurjchem-169	305	18	c7	c7	PROPN
eurjchem-169	305	19	appears	appear	VERB
eurjchem-169	305	20	as	as	ADP
eurjchem-169	305	21	a	a	DET
eurjchem-169	305	22	singlet	singlet	NOUN
eurjchem-169	305	23	with	with	ADP
eurjchem-169	305	24	three	three	NUM
eurjchem-169	305	25	proton	proton	NOUN
eurjchem-169	305	26	integral	integral	ADJ
eurjchem-169	305	27	at	at	ADP
eurjchem-169	305	28	2.37	2.37	NUM
eurjchem-169	305	29	ppm	ppm	NOUN
eurjchem-169	305	30	shows	show	VERB
eurjchem-169	305	31	moderate	moderate	ADJ
eurjchem-169	305	32	agreement	agreement	NOUN
eurjchem-169	305	33	with	with	ADP
eurjchem-169	305	34	computed	computed	ADJ
eurjchem-169	305	35	shift	shift	NOUN
eurjchem-169	305	36	at	at	ADP
eurjchem-169	305	37	13.96	13.96	NUM
eurjchem-169	305	38	ppm	ppm	NOUN
eurjchem-169	305	39	as	as	SCONJ
eurjchem-169	305	40	shown	show	VERB
eurjchem-169	305	41	in	in	ADP
eurjchem-169	305	42	table	table	NOUN
eurjchem-169	305	43	4	4	NUM
eurjchem-169	305	44	.	.	PUNCT
eurjchem-169	305	45	correlation	correlation	NOUN
eurjchem-169	305	46	graphics	graphic	NOUN
eurjchem-169	305	47	of	of	ADP
eurjchem-169	305	48	calculated	calculate	VERB
eurjchem-169	305	49	and	and	CCONJ
eurjchem-169	305	50	experimental	experimental	ADJ
eurjchem-169	305	51	chemical	chemical	NOUN
eurjchem-169	305	52	shift	shift	NOUN
eurjchem-169	305	53	for	for	ADP
eurjchem-169	305	54	mtd	mtd	PROPN
eurjchem-169	305	55	molecule	molecule	NOUN
eurjchem-169	305	56	as	as	SCONJ
eurjchem-169	305	57	shown	show	VERB
eurjchem-169	305	58	in	in	ADP
eurjchem-169	305	59	figure	figure	NOUN
eurjchem-169	305	60	8	8	NUM
eurjchem-169	305	61	.	.	NOUN
eurjchem-169	306	1	4	4	NUM
eurjchem-169	306	2	.	.	X
eurjchem-169	306	3	conclusion	conclusion	NOUN
eurjchem-169	306	4	in	in	ADP
eurjchem-169	306	5	this	this	DET
eurjchem-169	306	6	study	study	NOUN
eurjchem-169	306	7	,	,	PUNCT
eurjchem-169	306	8	the	the	DET
eurjchem-169	306	9	results	result	NOUN
eurjchem-169	306	10	of	of	ADP
eurjchem-169	306	11	experimental	experimental	ADJ
eurjchem-169	306	12	and	and	CCONJ
eurjchem-169	306	13	the	the	DET
eurjchem-169	306	14	dft	dft	PROPN
eurjchem-169	306	15	level	level	NOUN
eurjchem-169	306	16	of	of	ADP
eurjchem-169	306	17	theory	theory	NOUN
eurjchem-169	306	18	with	with	ADP
eurjchem-169	306	19	6‐311g(d	6‐311g(d	PROPN
eurjchem-169	306	20	,	,	PUNCT
eurjchem-169	306	21	p	p	NOUN
eurjchem-169	306	22	)	)	PUNCT
eurjchem-169	306	23	basis	basis	NOUN
eurjchem-169	306	24	set	set	NOUN
eurjchem-169	306	25	are	be	AUX
eurjchem-169	306	26	reported	report	VERB
eurjchem-169	306	27	.	.	PUNCT
eurjchem-169	307	1	computed	compute	VERB
eurjchem-169	307	2	and	and	CCONJ
eurjchem-169	307	3	experimental	experimental	ADJ
eurjchem-169	307	4	geometric	geometric	ADJ
eurjchem-169	307	5	parameters	parameter	NOUN
eurjchem-169	307	6	,	,	PUNCT
eurjchem-169	307	7	vibrational	vibrational	ADJ
eurjchem-169	307	8	frequencies	frequency	NOUN
eurjchem-169	307	9	,	,	PUNCT
eurjchem-169	307	10	chemical	chemical	NOUN
eurjchem-169	307	11	shifts	shift	NOUN
eurjchem-169	307	12	and	and	CCONJ
eurjchem-169	307	13	uv	uv	NOUN
eurjchem-169	307	14	electronic	electronic	ADJ
eurjchem-169	307	15	properties	property	NOUN
eurjchem-169	307	16	of	of	ADP
eurjchem-169	307	17	the	the	DET
eurjchem-169	307	18	title	title	NOUN
eurjchem-169	307	19	compound	compound	NOUN
eurjchem-169	307	20	have	have	AUX
eurjchem-169	307	21	been	be	AUX
eurjchem-169	307	22	compared	compare	VERB
eurjchem-169	307	23	.	.	PUNCT
eurjchem-169	308	1	the	the	DET
eurjchem-169	308	2	difference	difference	NOUN
eurjchem-169	308	3	between	between	ADP
eurjchem-169	308	4	the	the	DET
eurjchem-169	308	5	observed	observe	VERB
eurjchem-169	308	6	and	and	CCONJ
eurjchem-169	308	7	scaled	scale	VERB
eurjchem-169	308	8	wavenumber	wavenumber	NOUN
eurjchem-169	308	9	values	value	NOUN
eurjchem-169	308	10	of	of	ADP
eurjchem-169	308	11	the	the	DET
eurjchem-169	308	12	fundamentals	fundamental	NOUN
eurjchem-169	308	13	are	be	AUX
eurjchem-169	308	14	very	very	ADV
eurjchem-169	308	15	small	small	ADJ
eurjchem-169	308	16	.	.	PUNCT
eurjchem-169	309	1	however	however	ADV
eurjchem-169	309	2	,	,	PUNCT
eurjchem-169	309	3	the	the	DET
eurjchem-169	309	4	difference	difference	NOUN
eurjchem-169	309	5	between	between	ADP
eurjchem-169	309	6	the	the	DET
eurjchem-169	309	7	observed	observe	VERB
eurjchem-169	309	8	and	and	CCONJ
eurjchem-169	309	9	scaled	scale	VERB
eurjchem-169	309	10	wavenumber	wavenumber	NOUN
eurjchem-169	309	11	values	value	NOUN
eurjchem-169	309	12	of	of	ADP
eurjchem-169	309	13	o‐h	o‐h	PRON
eurjchem-169	309	14	fundamental	fundamental	ADJ
eurjchem-169	309	15	is	be	AUX
eurjchem-169	309	16	very	very	ADV
eurjchem-169	309	17	large	large	ADJ
eurjchem-169	309	18	,	,	PUNCT
eurjchem-169	309	19	due	due	ADP
eurjchem-169	309	20	to	to	ADP
eurjchem-169	309	21	the	the	DET
eurjchem-169	309	22	fact	fact	NOUN
eurjchem-169	309	23	that	that	SCONJ
eurjchem-169	309	24	the	the	DET
eurjchem-169	309	25	presence	presence	NOUN
eurjchem-169	309	26	of	of	ADP
eurjchem-169	309	27	the	the	DET
eurjchem-169	309	28	intermolecular	intermolecular	ADJ
eurjchem-169	309	29	hydrogen	hydrogen	NOUN
eurjchem-169	309	30	bonds	bond	NOUN
eurjchem-169	309	31	in	in	ADP
eurjchem-169	309	32	the	the	DET
eurjchem-169	309	33	solid	solid	ADJ
eurjchem-169	309	34	state	state	NOUN
eurjchem-169	309	35	which	which	PRON
eurjchem-169	309	36	must	must	AUX
eurjchem-169	309	37	be	be	AUX
eurjchem-169	309	38	reflected	reflect	VERB
eurjchem-169	309	39	in	in	ADP
eurjchem-169	309	40	the	the	DET
eurjchem-169	309	41	ir	ir	PROPN
eurjchem-169	309	42	spectra	spectra	PROPN
eurjchem-169	309	43	.	.	PUNCT
eurjchem-169	310	1	therefore	therefore	ADV
eurjchem-169	310	2	,	,	PUNCT
eurjchem-169	310	3	the	the	DET
eurjchem-169	310	4	assignments	assignment	NOUN
eurjchem-169	310	5	made	make	VERB
eurjchem-169	310	6	at	at	ADP
eurjchem-169	310	7	dft	dft	NOUN
eurjchem-169	310	8	level	level	NOUN
eurjchem-169	310	9	of	of	ADP
eurjchem-169	310	10	theory	theory	NOUN
eurjchem-169	310	11	with	with	ADP
eurjchem-169	310	12	reasonable	reasonable	ADJ
eurjchem-169	310	13	deviations	deviation	NOUN
eurjchem-169	310	14	from	from	ADP
eurjchem-169	310	15	the	the	DET
eurjchem-169	310	16	experimental	experimental	ADJ
eurjchem-169	310	17	values	value	NOUN
eurjchem-169	310	18	seems	seem	VERB
eurjchem-169	310	19	to	to	PART
eurjchem-169	310	20	be	be	AUX
eurjchem-169	310	21	correct	correct	ADJ
eurjchem-169	310	22	.	.	PUNCT
eurjchem-169	311	1	nbo	nbo	PROPN
eurjchem-169	311	2	result	result	PROPN
eurjchem-169	311	3	reflects	reflect	VERB
eurjchem-169	311	4	the	the	DET
eurjchem-169	311	5	charge	charge	NOUN
eurjchem-169	311	6	transfer	transfer	NOUN
eurjchem-169	311	7	mainly	mainly	ADV
eurjchem-169	311	8	due	due	ADP
eurjchem-169	311	9	to	to	ADP
eurjchem-169	311	10	no2	no2	PROPN
eurjchem-169	311	11	group	group	NOUN
eurjchem-169	311	12	.	.	PUNCT
eurjchem-169	312	1	the	the	DET
eurjchem-169	312	2	uv	uv	NOUN
eurjchem-169	312	3	spectrum	spectrum	NOUN
eurjchem-169	312	4	was	be	AUX
eurjchem-169	312	5	measured	measure	VERB
eurjchem-169	312	6	in	in	ADP
eurjchem-169	312	7	ethanol	ethanol	NOUN
eurjchem-169	312	8	solution	solution	NOUN
eurjchem-169	312	9	.	.	PUNCT
eurjchem-169	313	1	the	the	DET
eurjchem-169	313	2	theoretically	theoretically	ADV
eurjchem-169	313	3	constructed	construct	VERB
eurjchem-169	313	4	ft‐ir	ft‐ir	NOUN
eurjchem-169	313	5	and	and	CCONJ
eurjchem-169	313	6	ft‐raman	ft‐raman	PROPN
eurjchem-169	313	7	spectrum	spectrum	PROPN
eurjchem-169	313	8	shows	show	VERB
eurjchem-169	313	9	good	good	ADJ
eurjchem-169	313	10	correlation	correlation	NOUN
eurjchem-169	313	11	with	with	ADP
eurjchem-169	313	12	experimentally	experimentally	ADV
eurjchem-169	313	13	observed	observe	VERB
eurjchem-169	313	14	ft‐ir	ft‐ir	NOUN
eurjchem-169	313	15	and	and	CCONJ
eurjchem-169	313	16	ft‐raman	ft‐raman	PROPN
eurjchem-169	313	17	spectrum	spectrum	PROPN
eurjchem-169	313	18	.	.	PUNCT
eurjchem-169	314	1	figure	figure	NOUN
eurjchem-169	314	2	8	8	NUM
eurjchem-169	314	3	.	.	PUNCT
eurjchem-169	315	1	correlation	correlation	NOUN
eurjchem-169	315	2	graphics	graphic	NOUN
eurjchem-169	315	3	of	of	ADP
eurjchem-169	315	4	calculated	calculate	VERB
eurjchem-169	315	5	and	and	CCONJ
eurjchem-169	315	6	experimental	experimental	ADJ
eurjchem-169	315	7	chemical	chemical	NOUN
eurjchem-169	315	8	shift	shift	NOUN
eurjchem-169	315	9	for	for	ADP
eurjchem-169	315	10	metronidazole	metronidazole	NOUN
eurjchem-169	315	11	.	.	PUNCT
eurjchem-169	316	1	references	reference	NOUN
eurjchem-169	316	2	[	[	X
eurjchem-169	316	3	1	1	NUM
eurjchem-169	316	4	]	]	PUNCT
eurjchem-169	316	5	.	.	PUNCT
eurjchem-169	317	1	burtin	burtin	PROPN
eurjchem-169	317	2	,	,	PUNCT
eurjchem-169	317	3	p.	p.	PROPN
eurjchem-169	317	4	am	be	AUX
eurjchem-169	317	5	.	.	PUNCT
eurjchem-169	318	1	j.	j.	PROPN
eurjchem-169	318	2	obstet	obstet	PROPN
eurjchem-169	318	3	.	.	PUNCT
eurjchem-169	319	1	gynecol	gynecol	PROPN
eurjchem-169	319	2	.	.	PROPN
eurjchem-169	320	1	1995	1995	NUM
eurjchem-169	320	2	,	,	PUNCT
eurjchem-169	320	3	172	172	NUM
eurjchem-169	320	4	,	,	PUNCT
eurjchem-169	320	5	525‐529	525‐529	NUM
eurjchem-169	320	6	.	.	PUNCT
eurjchem-169	321	1	[	[	X
eurjchem-169	321	2	2	2	NUM
eurjchem-169	321	3	]	]	PUNCT
eurjchem-169	321	4	.	.	PUNCT
eurjchem-169	322	1	lam	lam	PROPN
eurjchem-169	322	2	,	,	PUNCT
eurjchem-169	322	3	a.	a.	PROPN
eurjchem-169	322	4	;	;	PUNCT
eurjchem-169	322	5	rivera	rivera	PROPN
eurjchem-169	322	6	,	,	PUNCT
eurjchem-169	322	7	a.	a.	NOUN
eurjchem-169	322	8	;	;	PUNCT
eurjchem-169	322	9	fuentes	fuentes	PROPN
eurjchem-169	322	10	,	,	PUNCT
eurjchem-169	322	11	g.	g.	PROPN
eurjchem-169	322	12	r.	r.	PROPN
eurjchem-169	322	13	microporous	microporous	PROPN
eurjchem-169	322	14	&	&	CCONJ
eurjchem-169	322	15	mesoporous	mesoporous	ADJ
eurjchem-169	322	16	mater	mater	NOUN
eurjchem-169	322	17	.	.	PUNCT
eurjchem-169	323	1	2001	2001	NUM
eurjchem-169	323	2	,	,	PUNCT
eurjchem-169	323	3	49	49	NUM
eurjchem-169	323	4	,	,	PUNCT
eurjchem-169	323	5	157‐162	157‐162	NUM
eurjchem-169	323	6	.	.	PUNCT
eurjchem-169	324	1	[	[	X
eurjchem-169	324	2	3	3	NUM
eurjchem-169	324	3	]	]	PUNCT
eurjchem-169	324	4	.	.	PUNCT
eurjchem-169	325	1	blaton	blaton	PROPN
eurjchem-169	325	2	,	,	PUNCT
eurjchem-169	325	3	n.	n.	PROPN
eurjchem-169	325	4	m.	m.	NOUN
eurjchem-169	325	5	;	;	PUNCT
eurjchem-169	325	6	peetres	peetre	NOUN
eurjchem-169	325	7	,	,	PUNCT
eurjchem-169	325	8	o.	o.	NOUN
eurjchem-169	325	9	m.	m.	NOUN
eurjchem-169	325	10	;	;	PUNCT
eurjchem-169	325	11	ranter	ranter	NOUN
eurjchem-169	325	12	,	,	PUNCT
eurjchem-169	325	13	c.	c.	PROPN
eurjchem-169	325	14	j.	j.	PROPN
eurjchem-169	325	15	d.	d.	PROPN
eurjchem-169	325	16	acta	acta	PROPN
eurjchem-169	325	17	cryst	cryst	PROPN
eurjchem-169	325	18	.	.	PUNCT
eurjchem-169	326	1	b	b	ADP
eurjchem-169	326	2	1979	1979	NUM
eurjchem-169	326	3	,	,	PUNCT
eurjchem-169	326	4	35	35	NUM
eurjchem-169	326	5	,	,	PUNCT
eurjchem-169	326	6	2465‐2467	2465‐2467	NUM
eurjchem-169	326	7	.	.	PUNCT
eurjchem-169	327	1	[	[	X
eurjchem-169	327	2	4	4	NUM
eurjchem-169	327	3	]	]	PUNCT
eurjchem-169	327	4	.	.	PUNCT
eurjchem-169	328	1	sebastian	sebastian	PROPN
eurjchem-169	328	2	,	,	PUNCT
eurjchem-169	328	3	s.	s.	PROPN
eurjchem-169	328	4	;	;	PUNCT
eurjchem-169	328	5	sundaragnesan	sundaragnesan	NOUN
eurjchem-169	328	6	,	,	PUNCT
eurjchem-169	328	7	n.	n.	PROPN
eurjchem-169	328	8	;	;	PUNCT
eurjchem-169	328	9	manoharan	manoharan	NOUN
eurjchem-169	328	10	,	,	PUNCT
eurjchem-169	328	11	s.	s.	PROPN
eurjchem-169	328	12	spectrochim	spectrochim	PROPN
eurjchem-169	328	13	acta	acta	VERB
eurjchem-169	328	14	a	a	DET
eurjchem-169	328	15	2009	2009	NUM
eurjchem-169	328	16	,	,	PUNCT
eurjchem-169	328	17	74	74	NUM
eurjchem-169	328	18	,	,	PUNCT
eurjchem-169	328	19	312‐323	312‐323	NUM
eurjchem-169	328	20	.	.	PUNCT
eurjchem-169	329	1	[	[	X
eurjchem-169	329	2	5	5	NUM
eurjchem-169	329	3	]	]	PUNCT
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eurjchem-169	330	13	v.	v.	PROPN
eurjchem-169	330	14	;	;	PUNCT
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eurjchem-169	330	16	,	,	PUNCT
eurjchem-169	330	17	o.	o.	PROPN
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eurjchem-169	330	22	v.	v.	PROPN
eurjchem-169	330	23	s.	s.	PROPN
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eurjchem-169	330	25	.	.	PUNCT
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eurjchem-169	331	2	a	a	DET
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eurjchem-169	331	4	,	,	PUNCT
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eurjchem-169	331	6	,	,	PUNCT
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eurjchem-169	331	8	.	.	PUNCT
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eurjchem-169	332	2	6	6	NUM
eurjchem-169	332	3	]	]	PUNCT
eurjchem-169	332	4	.	.	PUNCT
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eurjchem-169	333	12	i.	i.	PROPN
eurjchem-169	333	13	h.	h.	PROPN
eurjchem-169	333	14	;	;	PUNCT
eurjchem-169	333	15	jayakumar	jayakumar	NOUN
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eurjchem-169	333	17	v.	v.	PROPN
eurjchem-169	333	18	s.	s.	PROPN
eurjchem-169	333	19	;	;	PUNCT
eurjchem-169	333	20	aubard	aubard	ADV
eurjchem-169	333	21	,	,	PUNCT
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eurjchem-169	333	24	nielson	nielson	PROPN
eurjchem-169	333	25	,	,	PUNCT
eurjchem-169	333	26	o.	o.	PROPN
eurjchem-169	333	27	f.	f.	PROPN
eurjchem-169	333	28	j.	j.	PROPN
eurjchem-169	333	29	raman	raman	PROPN
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eurjchem-169	333	31	.	.	PUNCT
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eurjchem-169	334	2	,	,	PUNCT
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eurjchem-169	334	4	,	,	PUNCT
eurjchem-169	334	5	63‐72	63‐72	ADJ
eurjchem-169	334	6	.	.	PUNCT
eurjchem-169	335	1	[	[	X
eurjchem-169	335	2	7	7	NUM
eurjchem-169	335	3	]	]	PUNCT
eurjchem-169	335	4	.	.	PUNCT
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eurjchem-169	336	3	,	,	PUNCT
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eurjchem-169	336	7	,	,	PUNCT
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eurjchem-169	336	10	m.	m.	NOUN
eurjchem-169	336	11	j.	j.	PROPN
eurjchem-169	336	12	;	;	PUNCT
eurjchem-169	336	13	trucks	truck	NOUN
eurjchem-169	336	14	,	,	PUNCT
eurjchem-169	336	15	g.	g.	PROPN
eurjchem-169	336	16	w.	w.	PROPN
eurjchem-169	336	17	;	;	PUNCT
eurjchem-169	336	18	schlegel	schlegel	PROPN
eurjchem-169	336	19	,	,	PUNCT
eurjchem-169	336	20	h.	h.	PROPN
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eurjchem-169	336	22	;	;	PUNCT
eurjchem-169	336	23	scuseria	scuseria	PROPN
eurjchem-169	336	24	,	,	PUNCT
eurjchem-169	336	25	g.	g.	PROPN
eurjchem-169	336	26	e.	e.	PROPN
eurjchem-169	336	27	;	;	PUNCT
eurjchem-169	336	28	robb	robb	NOUN
eurjchem-169	336	29	,	,	PUNCT
eurjchem-169	336	30	m.	m.	NOUN
eurjchem-169	336	31	a.	a.	PROPN
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eurjchem-169	336	33	cheeseman	cheeseman	PROPN
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eurjchem-169	336	35	j.	j.	PROPN
eurjchem-169	336	36	r.	r.	PROPN
eurjchem-169	336	37	;	;	PUNCT
eurjchem-169	336	38	montgomery	montgomery	PROPN
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eurjchem-169	336	42	j.	j.	PROPN
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eurjchem-169	336	45	vreven	vreven	VERB
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eurjchem-169	336	51	k.	k.	PROPN
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eurjchem-169	336	53	;	;	PUNCT
eurjchem-169	336	54	burant	burant	PROPN
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eurjchem-169	336	56	j.	j.	PROPN
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eurjchem-169	336	59	millam	millam	PROPN
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eurjchem-169	336	61	j.	j.	PROPN
eurjchem-169	336	62	m.	m.	PROPN
eurjchem-169	336	63	;	;	PUNCT
eurjchem-169	336	64	iyengar	iyengar	PROPN
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eurjchem-169	336	68	;	;	PUNCT
eurjchem-169	336	69	tomasi	tomasi	PROPN
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eurjchem-169	336	71	j.	j.	PROPN
eurjchem-169	336	72	;	;	PUNCT
eurjchem-169	336	73	barone	barone	PROPN
eurjchem-169	336	74	,	,	PUNCT
eurjchem-169	336	75	v.	v.	PROPN
eurjchem-169	336	76	;	;	PUNCT
eurjchem-169	336	77	mennucci	mennucci	PROPN
eurjchem-169	336	78	,	,	PUNCT
eurjchem-169	336	79	b.	b.	PROPN
eurjchem-169	336	80	;	;	PUNCT
eurjchem-169	336	81	cossi	cossi	PROPN
eurjchem-169	336	82	,	,	PUNCT
eurjchem-169	336	83	m.	m.	NOUN
eurjchem-169	336	84	;	;	PUNCT
eurjchem-169	336	85	scalmani	scalmani	PROPN
eurjchem-169	336	86	,	,	PUNCT
eurjchem-169	336	87	g.	g.	PROPN
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eurjchem-169	336	90	,	,	PUNCT
eurjchem-169	336	91	n.	n.	NOUN
eurjchem-169	336	92	;	;	PUNCT
eurjchem-169	336	93	petersson	petersson	PROPN
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eurjchem-169	336	95	g.	g.	PROPN
eurjchem-169	336	96	a.	a.	PROPN
eurjchem-169	336	97	;	;	PUNCT
eurjchem-169	336	98	nakatsuji	nakatsuji	PROPN
eurjchem-169	336	99	,	,	PUNCT
eurjchem-169	336	100	h.	h.	PROPN
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eurjchem-169	336	108	m.	m.	NOUN
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eurjchem-169	336	110	toyota	toyota	PROPN
eurjchem-169	336	111	,	,	PUNCT
eurjchem-169	336	112	k.	k.	PROPN
eurjchem-169	336	113	;	;	PUNCT
eurjchem-169	336	114	fukuda	fukuda	PROPN
eurjchem-169	336	115	,	,	PUNCT
eurjchem-169	336	116	r.	r.	PROPN
eurjchem-169	336	117	;	;	PUNCT
eurjchem-169	336	118	hasegawa	hasegawa	PROPN
eurjchem-169	336	119	,	,	PUNCT
eurjchem-169	336	120	j.	j.	PROPN
eurjchem-169	336	121	;	;	PUNCT
eurjchem-169	336	122	ishida	ishida	PROPN
eurjchem-169	336	123	,	,	PUNCT
eurjchem-169	336	124	m.	m.	NOUN
eurjchem-169	336	125	;	;	PUNCT
eurjchem-169	336	126	nakajima	nakajima	PROPN
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eurjchem-169	336	128	t.	t.	PROPN
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eurjchem-169	336	130	honda	honda	NOUN
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eurjchem-169	336	132	y.	y.	PROPN
eurjchem-169	336	133	;	;	PUNCT
eurjchem-169	336	134	kitao	kitao	PROPN
eurjchem-169	336	135	,	,	PUNCT
eurjchem-169	336	136	o.	o.	PROPN
eurjchem-169	336	137	;	;	PUNCT
eurjchem-169	336	138	nakai	nakai	PROPN
eurjchem-169	336	139	,	,	PUNCT
eurjchem-169	336	140	h.	h.	PROPN
eurjchem-169	336	141	;	;	PUNCT
eurjchem-169	336	142	klene	klene	PROPN
eurjchem-169	336	143	,	,	PUNCT
eurjchem-169	336	144	m.	m.	NOUN
eurjchem-169	336	145	;	;	PUNCT
eurjchem-169	336	146	li	li	PROPN
eurjchem-169	336	147	,	,	PUNCT
eurjchem-169	336	148	x.	x.	PROPN
eurjchem-169	336	149	;	;	PUNCT
eurjchem-169	336	150	knox	knox	PROPN
eurjchem-169	336	151	,	,	PUNCT
eurjchem-169	336	152	j.	j.	PROPN
eurjchem-169	336	153	e.	e.	PROPN
eurjchem-169	336	154	;	;	PUNCT
eurjchem-169	336	155	hratchian	hratchian	PROPN
eurjchem-169	336	156	,	,	PUNCT
eurjchem-169	336	157	h.	h.	PROPN
eurjchem-169	336	158	p.	p.	PROPN
eurjchem-169	336	159	;	;	PUNCT
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eurjchem-169	336	161	,	,	PUNCT
eurjchem-169	336	162	j.	j.	PROPN
eurjchem-169	336	163	b.	b.	PROPN
eurjchem-169	336	164	;	;	PUNCT
eurjchem-169	336	165	adamo	adamo	PROPN
eurjchem-169	336	166	,	,	PUNCT
eurjchem-169	336	167	c.	c.	PROPN
eurjchem-169	336	168	;	;	PUNCT
eurjchem-169	336	169	jaramillo	jaramillo	PROPN
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eurjchem-169	336	171	j.	j.	PROPN
eurjchem-169	336	172	;	;	PUNCT
eurjchem-169	336	173	gomperts	gomperts	PROPN
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eurjchem-169	336	185	;	;	PUNCT
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eurjchem-169	336	188	a.	a.	PROPN
eurjchem-169	336	189	j.	j.	PROPN
eurjchem-169	336	190	;	;	PUNCT
eurjchem-169	336	191	cammi	cammi	PROPN
eurjchem-169	336	192	,	,	PUNCT
eurjchem-169	336	193	r.	r.	PROPN
eurjchem-169	336	194	;	;	PUNCT
eurjchem-169	336	195	pomelli	pomelli	PROPN
eurjchem-169	336	196	,	,	PUNCT
eurjchem-169	336	197	c.	c.	NOUN
eurjchem-169	336	198	;	;	PUNCT
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eurjchem-169	336	201	j.	j.	PROPN
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eurjchem-169	336	203	;	;	PUNCT
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eurjchem-169	336	206	p.	p.	PROPN
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eurjchem-169	336	228	,	,	PUNCT
eurjchem-169	336	229	v.	v.	PROPN
eurjchem-169	336	230	g.	g.	PROPN
eurjchem-169	336	231	;	;	PUNCT
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eurjchem-169	336	252	d.	d.	PROPN
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eurjchem-169	336	270	(	(	PUNCT
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eurjchem-169	336	272	)	)	PUNCT
eurjchem-169	336	273	(	(	PUNCT
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eurjchem-169	336	275	)	)	PUNCT
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eurjchem-169	336	281	;	;	PUNCT
eurjchem-169	336	282	foresman	foresman	PROPN
eurjchem-169	336	283	,	,	PUNCT
eurjchem-169	336	284	j.	j.	PROPN
eurjchem-169	336	285	b.	b.	PROPN
eurjchem-169	336	286	;	;	PUNCT
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eurjchem-169	336	288	,	,	PUNCT
eurjchem-169	336	289	j.	j.	PROPN
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eurjchem-169	336	291	;	;	PUNCT
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eurjchem-169	336	293	,	,	PUNCT
eurjchem-169	336	294	q.	q.	PROPN
eurjchem-169	336	295	;	;	PUNCT
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eurjchem-169	336	304	;	;	PUNCT
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eurjchem-169	336	308	;	;	PUNCT
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eurjchem-169	336	310	,	,	PUNCT
eurjchem-169	336	311	b.	b.	PROPN
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eurjchem-169	337	2	,	,	PUNCT
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eurjchem-169	337	4	;	;	PUNCT
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eurjchem-169	337	8	;	;	PUNCT
eurjchem-169	337	9	piskorz	piskorz	PROPN
eurjchem-169	337	10	,	,	PUNCT
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eurjchem-169	337	12	;	;	PUNCT
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eurjchem-169	337	14	,	,	PUNCT
eurjchem-169	337	15	i.	i.	NOUN
eurjchem-169	337	16	;	;	PUNCT
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eurjchem-169	337	24	d.	d.	PROPN
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eurjchem-169	338	1	[	[	X
eurjchem-169	338	2	8	8	NUM
eurjchem-169	338	3	]	]	PUNCT
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eurjchem-169	339	2	.	.	PUNCT
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eurjchem-169	340	2	,	,	PUNCT
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eurjchem-169	341	1	[	[	X
eurjchem-169	341	2	9	9	NUM
eurjchem-169	341	3	]	]	PUNCT
eurjchem-169	341	4	.	.	PUNCT
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eurjchem-169	341	8	;	;	PUNCT
eurjchem-169	341	9	nielson	nielson	PROPN
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eurjchem-169	341	21	,	,	PUNCT
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eurjchem-169	341	29	,	,	PUNCT
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eurjchem-169	341	31	.	.	PUNCT
eurjchem-169	342	1	[	[	X
eurjchem-169	342	2	10	10	NUM
eurjchem-169	342	3	]	]	PUNCT
eurjchem-169	342	4	.	.	PUNCT
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eurjchem-169	343	2	,	,	PUNCT
eurjchem-169	343	3	e.	e.	PROPN
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eurjchem-169	343	8	a.	a.	PROPN
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eurjchem-169	343	13	j.	j.	PROPN
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eurjchem-169	344	1	[	[	X
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eurjchem-169	344	3	]	]	PUNCT
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eurjchem-169	346	2	.	.	PUNCT
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eurjchem-169	347	2	,	,	PUNCT
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eurjchem-169	347	4	,	,	PUNCT
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eurjchem-169	348	1	[	[	X
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eurjchem-169	348	3	]	]	PUNCT
eurjchem-169	348	4	.	.	PUNCT
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eurjchem-169	349	2	,	,	PUNCT
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eurjchem-169	349	7	j.	j.	PROPN
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eurjchem-169	351	2	.	.	PUNCT
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eurjchem-169	352	2	,	,	PUNCT
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eurjchem-169	352	4	)	)	PUNCT
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eurjchem-169	352	7	.	.	PUNCT
eurjchem-169	353	1	[	[	X
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eurjchem-169	353	3	]	]	PUNCT
eurjchem-169	353	4	.	.	PUNCT
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eurjchem-169	360	9	.	.	PUNCT
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eurjchem-169	361	3	]	]	PUNCT
eurjchem-169	361	4	.	.	PUNCT
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eurjchem-169	363	4	.	.	PUNCT
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eurjchem-169	367	3	]	]	PUNCT
eurjchem-169	367	4	.	.	PUNCT
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eurjchem-169	370	21	.	.	PUNCT
eurjchem-169	371	1	(	(	PUNCT
eurjchem-169	371	2	theochem	theochem	NOUN
eurjchem-169	371	3	)	)	PUNCT
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eurjchem-169	371	5	,	,	PUNCT
eurjchem-169	371	6	827	827	NUM
eurjchem-169	371	7	,	,	PUNCT
eurjchem-169	371	8	101‐107	101‐107	NUM
eurjchem-169	371	9	.	.	PUNCT
eurjchem-169	372	1	[	[	X
eurjchem-169	372	2	20	20	NUM
eurjchem-169	372	3	]	]	PUNCT
eurjchem-169	372	4	.	.	PUNCT
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eurjchem-169	373	2	,	,	PUNCT
eurjchem-169	373	3	c.	c.	PROPN
eurjchem-169	373	4	;	;	PUNCT
eurjchem-169	373	5	amal	amal	PROPN
eurjchem-169	373	6	raj	raj	PROPN
eurjchem-169	373	7	,	,	PUNCT
eurjchem-169	373	8	a.	a.	NOUN
eurjchem-169	373	9	;	;	PUNCT
eurjchem-169	373	10	reghunathan	reghunathan	PROPN
eurjchem-169	373	11	,	,	PUNCT
eurjchem-169	373	12	r.	r.	PROPN
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eurjchem-169	373	16	i.	i.	PROPN
eurjchem-169	373	17	h.	h.	PROPN
eurjchem-169	373	18	;	;	PUNCT
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eurjchem-169	373	21	v.	v.	PROPN
eurjchem-169	373	22	s.	s.	PROPN
eurjchem-169	373	23	j.	j.	PROPN
eurjchem-169	373	24	raman	raman	PROPN
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eurjchem-169	373	26	.	.	PUNCT
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eurjchem-169	374	2	,	,	PUNCT
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eurjchem-169	374	4	,	,	PUNCT
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eurjchem-169	374	6	.	.	PUNCT
eurjchem-169	375	1	[	[	X
eurjchem-169	375	2	21	21	NUM
eurjchem-169	375	3	]	]	PUNCT
eurjchem-169	375	4	.	.	PUNCT
eurjchem-169	376	1	na	na	PROPN
eurjchem-169	376	2	,	,	PUNCT
eurjchem-169	376	3	l.	l.	PROPN
eurjchem-169	376	4	j.	j.	PROPN
eurjchem-169	376	5	;	;	PUNCT
eurjchem-169	376	6	rang	ring	VERB
eurjchem-169	376	7	,	,	PUNCT
eurjchem-169	376	8	c.	c.	PROPN
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eurjchem-169	376	10	;	;	PUNCT
eurjchem-169	376	11	fang	fang	X
eurjchem-169	376	12	,	,	PUNCT
eurjchem-169	377	1	y.	y.	PROPN
eurjchem-169	377	2	z.	z.	PROPN
eurjchem-169	378	1	j.	j.	PROPN
eurjchem-169	378	2	zhejiang	zhejiang	PROPN
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eurjchem-169	378	4	.	.	PUNCT
eurjchem-169	379	1	sci	sci	PROPN
eurjchem-169	379	2	.	.	PUNCT
eurjchem-169	380	1	b	b	PROPN
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eurjchem-169	380	3	,	,	PUNCT
eurjchem-169	380	4	6	6	NUM
eurjchem-169	380	5	,	,	PUNCT
eurjchem-169	380	6	584‐589	584‐589	NUM
eurjchem-169	380	7	.	.	PUNCT
eurjchem-169	381	1	[	[	X
eurjchem-169	381	2	22	22	NUM
eurjchem-169	381	3	]	]	PUNCT
eurjchem-169	381	4	.	.	PUNCT
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eurjchem-169	382	2	,	,	PUNCT
eurjchem-169	382	3	p.	p.	PROPN
eurjchem-169	382	4	;	;	PUNCT
eurjchem-169	382	5	forgarasi	forgarasi	PROPN
eurjchem-169	382	6	,	,	PUNCT
eurjchem-169	382	7	g.	g.	PROPN
eurjchem-169	382	8	;	;	PUNCT
eurjchem-169	382	9	ponger	ponger	PROPN
eurjchem-169	382	10	,	,	PUNCT
eurjchem-169	382	11	g.	g.	PROPN
eurjchem-169	382	12	;	;	PUNCT
eurjchem-169	382	13	boggs	boggs	PROPN
eurjchem-169	382	14	,	,	PUNCT
eurjchem-169	382	15	j.	j.	PROPN
eurjchem-169	382	16	e.	e.	PROPN
eurjchem-169	382	17	;	;	PUNCT
eurjchem-169	382	18	vargha	vargha	ADJ
eurjchem-169	382	19	,	,	PUNCT
eurjchem-169	382	20	a.	a.	NOUN
eurjchem-169	382	21	am	am	NOUN
eurjchem-169	382	22	.	.	PUNCT
eurjchem-169	383	1	chem	chem	NOUN
eurjchem-169	383	2	.	.	PUNCT
eurjchem-169	384	1	soc	soc	PROPN
eurjchem-169	384	2	.	.	PUNCT
eurjchem-169	385	1	1983	1983	NUM
eurjchem-169	385	2	,	,	PUNCT
eurjchem-169	385	3	105	105	NUM
eurjchem-169	385	4	,	,	PUNCT
eurjchem-169	385	5	7037‐7047	7037‐7047	NUM
eurjchem-169	385	6	.	.	PUNCT
eurjchem-169	386	1	[	[	X
eurjchem-169	386	2	23	23	NUM
eurjchem-169	386	3	]	]	PUNCT
eurjchem-169	386	4	.	.	PUNCT
eurjchem-169	387	1	scott	scott	PROPN
eurjchem-169	387	2	,	,	PUNCT
eurjchem-169	387	3	a.	a.	NOUN
eurjchem-169	387	4	p.	p.	NOUN
eurjchem-169	387	5	;	;	PUNCT
eurjchem-169	387	6	radom	radom	NOUN
eurjchem-169	387	7	,	,	PUNCT
eurjchem-169	387	8	l.	l.	PROPN
eurjchem-169	387	9	j.	j.	PROPN
eurjchem-169	387	10	phys	phys	PROPN
eurjchem-169	387	11	.	.	PUNCT
eurjchem-169	388	1	chem	chem	PROPN
eurjchem-169	388	2	.	.	PUNCT
eurjchem-169	389	1	1996	1996	NUM
eurjchem-169	389	2	,	,	PUNCT
eurjchem-169	389	3	100	100	NUM
eurjchem-169	389	4	,	,	PUNCT
eurjchem-169	389	5	16502‐16513	16502‐16513	NUM
eurjchem-169	389	6	.	.	PUNCT
eurjchem-169	390	1	[	[	X
eurjchem-169	390	2	24	24	NUM
eurjchem-169	390	3	]	]	PUNCT
eurjchem-169	390	4	.	.	PUNCT
eurjchem-169	390	5	michalska	michalska	PROPN
eurjchem-169	390	6	,	,	PUNCT
eurjchem-169	390	7	d.	d.	PROPN
eurjchem-169	390	8	;	;	PUNCT
eurjchem-169	390	9	bienko	bienko	PROPN
eurjchem-169	390	10	,	,	PUNCT
eurjchem-169	390	11	d.	d.	PROPN
eurjchem-169	390	12	c.	c.	PROPN
eurjchem-169	390	13	;	;	PUNCT
eurjchem-169	390	14	bienko	bienko	ADJ
eurjchem-169	390	15	,	,	PUNCT
eurjchem-169	390	16	a.	a.	PROPN
eurjchem-169	390	17	j.	j.	PROPN
eurjchem-169	390	18	a.	a.	PROPN
eurjchem-169	390	19	;	;	PUNCT
eurjchem-169	390	20	latajaka	latajaka	PROPN
eurjchem-169	390	21	,	,	PUNCT
eurjchem-169	390	22	z.	z.	PROPN
eurjchem-169	390	23	j.	j.	PROPN
eurjchem-169	390	24	phys	phys	PROPN
eurjchem-169	390	25	.	.	PUNCT
eurjchem-169	391	1	chem	chem	PROPN
eurjchem-169	391	2	.	.	PUNCT
eurjchem-169	392	1	1996	1996	NUM
eurjchem-169	392	2	,	,	PUNCT
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eurjchem-169	392	4	,	,	PUNCT
eurjchem-169	392	5	1186‐1193	1186‐1193	NUM
eurjchem-169	392	6	.	.	PUNCT
eurjchem-169	393	1	[	[	X
eurjchem-169	393	2	25	25	NUM
eurjchem-169	393	3	]	]	PUNCT
eurjchem-169	393	4	.	.	PUNCT
eurjchem-169	394	1	marshal	marshal	PROPN
eurjchem-169	394	2	,	,	PUNCT
eurjchem-169	394	3	j.	j.	PROPN
eurjchem-169	394	4	ind	ind	PROPN
eurjchem-169	394	5	.	.	PUNCT
eurjchem-169	395	1	j.	j.	PROPN
eurjchem-169	395	2	phys	phys	PROPN
eurjchem-169	395	3	.	.	PUNCT
eurjchem-169	396	1	b	b	X
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eurjchem-169	396	3	,	,	PUNCT
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eurjchem-169	396	5	,	,	PUNCT
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eurjchem-169	396	7	.	.	PUNCT
eurjchem-169	397	1	[	[	X
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eurjchem-169	397	3	]	]	PUNCT
eurjchem-169	397	4	.	.	PUNCT
eurjchem-169	398	1	lutz	lutz	PROPN
eurjchem-169	398	2	,	,	PUNCT
eurjchem-169	398	3	e.	e.	PROPN
eurjchem-169	398	4	t.	t.	PROPN
eurjchem-169	398	5	g.	g.	PROPN
eurjchem-169	398	6	;	;	PUNCT
eurjchem-169	398	7	mass	mass	PROPN
eurjchem-169	398	8	,	,	PUNCT
eurjchem-169	398	9	j.	j.	PROPN
eurjchem-169	398	10	h.	h.	PROPN
eurjchem-169	398	11	v.	v.	PROPN
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eurjchem-169	398	13	.	.	PUNCT
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eurjchem-169	399	4	,	,	PUNCT
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eurjchem-169	399	6	,	,	PUNCT
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eurjchem-169	399	8	.	.	PUNCT
eurjchem-169	400	1	[	[	X
eurjchem-169	400	2	27	27	NUM
eurjchem-169	400	3	]	]	PUNCT
eurjchem-169	400	4	.	.	PUNCT
eurjchem-169	401	1	sundaraganesan	sundaraganesan	ADJ
eurjchem-169	401	2	,	,	PUNCT
eurjchem-169	401	3	n.	n.	NOUN
eurjchem-169	401	4	;	;	PUNCT
eurjchem-169	401	5	saleem	saleem	PROPN
eurjchem-169	401	6	,	,	PUNCT
eurjchem-169	401	7	h.	h.	PROPN
eurjchem-169	401	8	;	;	PUNCT
eurjchem-169	401	9	mohan	mohan	PROPN
eurjchem-169	401	10	,	,	PUNCT
eurjchem-169	401	11	s.	s.	PROPN
eurjchem-169	401	12	spectrochim	spectrochim	PROPN
eurjchem-169	401	13	.	.	PUNCT
eurjchem-169	402	1	acta	acta	PROPN
eurjchem-169	402	2	a	a	DET
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eurjchem-169	402	4	,	,	PUNCT
eurjchem-169	402	5	59	59	NUM
eurjchem-169	402	6	,	,	PUNCT
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eurjchem-169	402	8	.	.	PUNCT
eurjchem-169	403	1	[	[	X
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eurjchem-169	403	3	]	]	PUNCT
eurjchem-169	403	4	.	.	PUNCT
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eurjchem-169	404	2	,	,	PUNCT
eurjchem-169	404	3	g.	g.	PROPN
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eurjchem-169	404	13	,	,	PUNCT
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eurjchem-169	404	16	1	1	NUM
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eurjchem-169	404	19	,	,	PUNCT
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eurjchem-169	404	24	,	,	PUNCT
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eurjchem-169	405	1	[	[	X
eurjchem-169	405	2	29	29	NUM
eurjchem-169	405	3	]	]	SYM
eurjchem-169	405	4	.	.	PUNCT
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eurjchem-169	405	6	,	,	PUNCT
eurjchem-169	405	7	i.	i.	PROPN
eurjchem-169	405	8	d.	d.	PROPN
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eurjchem-169	405	10	.	.	PROPN
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eurjchem-169	405	12	.	.	PUNCT
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eurjchem-169	406	2	.	.	PROPN
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eurjchem-169	406	4	,	,	PUNCT
eurjchem-169	406	5	30	30	NUM
eurjchem-169	406	6	,	,	PUNCT
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eurjchem-169	406	8	.	.	PUNCT
eurjchem-169	407	1	[	[	X
eurjchem-169	407	2	30	30	NUM
eurjchem-169	407	3	]	]	PUNCT
eurjchem-169	407	4	.	.	PUNCT
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eurjchem-169	408	2	,	,	PUNCT
eurjchem-169	408	3	j.	j.	PROPN
eurjchem-169	408	4	m.	m.	PROPN
eurjchem-169	408	5	;	;	PUNCT
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eurjchem-169	408	7	,	,	PUNCT
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eurjchem-169	408	10	;	;	PUNCT
eurjchem-169	408	11	yanez	yanez	PROPN
eurjchem-169	408	12	,	,	PUNCT
eurjchem-169	408	13	m.	m.	PROPN
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eurjchem-169	408	15	;	;	PUNCT
eurjchem-169	408	16	elguero	elguero	ADJ
eurjchem-169	408	17	,	,	PUNCT
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eurjchem-169	408	20	.	.	PUNCT
eurjchem-169	409	1	a	a	DET
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eurjchem-169	409	3	,	,	PUNCT
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eurjchem-169	409	5	,	,	PUNCT
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eurjchem-169	409	7	.	.	PUNCT
eurjchem-169	410	1	[	[	X
eurjchem-169	410	2	31	31	NUM
eurjchem-169	410	3	]	]	PUNCT
eurjchem-169	410	4	.	.	PUNCT
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eurjchem-169	410	7	d.	d.	PROPN
eurjchem-169	410	8	;	;	PUNCT
eurjchem-169	410	9	binoy	binoy	PROPN
eurjchem-169	410	10	,	,	PUNCT
eurjchem-169	410	11	j.	j.	PROPN
eurjchem-169	410	12	;	;	PUNCT
eurjchem-169	410	13	pradeep	pradeep	PROPN
eurjchem-169	410	14	,	,	PUNCT
eurjchem-169	410	15	b.	b.	PROPN
eurjchem-169	410	16	;	;	PUNCT
eurjchem-169	410	17	krishnan	krishnan	PROPN
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eurjchem-169	410	19	k.	k.	PROPN
eurjchem-169	411	1	v.	v.	PROPN
eurjchem-169	411	2	;	;	PUNCT
eurjchem-169	411	3	kartha	kartha	PROPN
eurjchem-169	411	4	,	,	PUNCT
eurjchem-169	411	5	v.	v.	PROPN
eurjchem-169	411	6	b.	b.	PROPN
eurjchem-169	411	7	;	;	PUNCT
eurjchem-169	411	8	joe	joe	PROPN
eurjchem-169	411	9	,	,	PUNCT
eurjchem-169	411	10	i.	i.	PROPN
eurjchem-169	411	11	h.	h.	PROPN
eurjchem-169	411	12	;	;	PUNCT
eurjchem-169	412	1	jayakumar	jayakumar	NOUN
eurjchem-169	412	2	,	,	PUNCT
eurjchem-169	412	3	v.	v.	PROPN
eurjchem-169	412	4	s.	s.	PROPN
eurjchem-169	412	5	spectrochim	spectrochim	PROPN
eurjchem-169	412	6	.	.	PUNCT
eurjchem-169	413	1	acta	acta	PROPN
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eurjchem-169	413	4	,	,	PUNCT
eurjchem-169	413	5	60	60	NUM
eurjchem-169	413	6	,	,	PUNCT
eurjchem-169	413	7	173‐180	173‐180	NUM
eurjchem-169	413	8	.	.	PUNCT
eurjchem-169	414	1	[	[	X
eurjchem-169	414	2	32	32	NUM
eurjchem-169	414	3	]	]	PUNCT
eurjchem-169	414	4	.	.	PUNCT
eurjchem-169	415	1	furic	furic	PROPN
eurjchem-169	415	2	,	,	PUNCT
eurjchem-169	415	3	k.	k.	PROPN
eurjchem-169	415	4	;	;	PUNCT
eurjchem-169	415	5	mohack	mohack	PROPN
eurjchem-169	415	6	,	,	PUNCT
eurjchem-169	415	7	v.	v.	ADV
eurjchem-169	415	8	;	;	PUNCT
eurjchem-169	415	9	bonifacic	bonifacic	NOUN
eurjchem-169	415	10	,	,	PUNCT
eurjchem-169	415	11	m.	m.	NOUN
eurjchem-169	415	12	;	;	PUNCT
eurjchem-169	415	13	stefanic	stefanic	ADJ
eurjchem-169	415	14	,	,	PUNCT
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eurjchem-169	415	16	j.	j.	PROPN
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eurjchem-169	415	20	.	.	PUNCT
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eurjchem-169	416	2	,	,	PUNCT
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eurjchem-169	416	4	,	,	PUNCT
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eurjchem-169	416	6	.	.	PUNCT
eurjchem-169	417	1	[	[	X
eurjchem-169	417	2	33	33	NUM
eurjchem-169	417	3	]	]	PUNCT
eurjchem-169	417	4	.	.	PUNCT
eurjchem-169	418	1	wiberg	wiberg	PROPN
eurjchem-169	418	2	,	,	PUNCT
eurjchem-169	418	3	k.	k.	PROPN
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eurjchem-169	418	5	;	;	PUNCT
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eurjchem-169	418	7	,	,	PUNCT
eurjchem-169	418	8	a.	a.	NOUN
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eurjchem-169	418	10	.	.	PUNCT
eurjchem-169	419	1	acta	acta	PROPN
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eurjchem-169	419	4	,	,	PUNCT
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eurjchem-169	419	6	,	,	PUNCT
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eurjchem-169	419	8	.	.	PUNCT
eurjchem-169	420	1	[	[	X
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eurjchem-169	420	3	]	]	PUNCT
eurjchem-169	420	4	.	.	PUNCT
eurjchem-169	421	1	mc	mc	PROPN
eurjchem-169	421	2	,	,	PUNCT
eurjchem-169	421	3	murry	murry	PROPN
eurjchem-169	421	4	,	,	PUNCT
eurjchem-169	421	5	h.	h.	PROPN
eurjchem-169	421	6	l.	l.	PROPN
eurjchem-169	421	7	;	;	PUNCT
eurjchem-169	421	8	thornton	thornton	PROPN
eurjchem-169	421	9	,	,	PUNCT
eurjchem-169	421	10	v.	v.	PROPN
eurjchem-169	422	1	anal	anal	PROPN
eurjchem-169	422	2	.	.	PUNCT
eurjchem-169	423	1	chem	chem	PROPN
eurjchem-169	423	2	.	.	PUNCT
eurjchem-169	424	1	1952	1952	NUM
eurjchem-169	424	2	,	,	PUNCT
eurjchem-169	424	3	24	24	NUM
eurjchem-169	424	4	,	,	PUNCT
eurjchem-169	424	5	318‐329	318‐329	NUM
eurjchem-169	424	6	.	.	PUNCT
eurjchem-169	425	1	[	[	X
eurjchem-169	425	2	35	35	NUM
eurjchem-169	425	3	]	]	SYM
eurjchem-169	425	4	.	.	PUNCT
eurjchem-169	425	5	roeges	roege	NOUN
eurjchem-169	425	6	,	,	PUNCT
eurjchem-169	425	7	n.	n.	PROPN
eurjchem-169	425	8	p.	p.	NOUN
eurjchem-169	425	9	g	g	NOUN
eurjchem-169	425	10	,	,	PUNCT
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eurjchem-169	425	14	the	the	DET
eurjchem-169	425	15	complete	complete	ADJ
eurjchem-169	425	16	interpretation	interpretation	NOUN
eurjchem-169	425	17	of	of	ADP
eurjchem-169	425	18	infrared	infrared	ADJ
eurjchem-169	425	19	spectra	spectra	NOUN
eurjchem-169	425	20	of	of	ADP
eurjchem-169	425	21	organic	organic	ADJ
eurjchem-169	425	22	structures	structure	NOUN
eurjchem-169	425	23	,	,	PUNCT
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eurjchem-169	425	25	,	,	PUNCT
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eurjchem-169	425	27	york	york	PROPN
eurjchem-169	425	28	,	,	PUNCT
eurjchem-169	425	29	1994	1994	NUM
eurjchem-169	425	30	.	.	PUNCT
eurjchem-169	426	1	[	[	X
eurjchem-169	426	2	36	36	NUM
eurjchem-169	426	3	]	]	PUNCT
eurjchem-169	426	4	.	.	PUNCT
eurjchem-169	427	1	lakshmaiah	lakshmaiah	PROPN
eurjchem-169	427	2	,	,	PUNCT
eurjchem-169	427	3	b.	b.	PROPN
eurjchem-169	427	4	;	;	PUNCT
eurjchem-169	427	5	ramana	ramana	PROPN
eurjchem-169	427	6	rao	rao	PROPN
eurjchem-169	427	7	,	,	PUNCT
eurjchem-169	427	8	g.	g.	PROPN
eurjchem-169	427	9	j.	j.	PROPN
eurjchem-169	427	10	raman	raman	PROPN
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eurjchem-169	427	12	.	.	PUNCT
eurjchem-169	427	13	1989	1989	NUM
eurjchem-169	427	14	,	,	PUNCT
eurjchem-169	427	15	20	20	NUM
eurjchem-169	427	16	,	,	PUNCT
eurjchem-169	427	17	439‐	439‐	NUM
eurjchem-169	427	18	448	448	NUM
eurjchem-169	427	19	.	.	PUNCT
eurjchem-169	428	1	[	[	X
eurjchem-169	428	2	37	37	NUM
eurjchem-169	428	3	]	]	SYM
eurjchem-169	428	4	.	.	PUNCT
eurjchem-169	429	1	areanas	areanas	PROPN
eurjchem-169	429	2	,	,	PUNCT
eurjchem-169	429	3	j.	j.	PROPN
eurjchem-169	429	4	f.	f.	PROPN
eurjchem-169	429	5	;	;	PUNCT
eurjchem-169	429	6	lopez	lopez	PROPN
eurjchem-169	429	7	tocon	tocon	PROPN
eurjchem-169	429	8	,	,	PUNCT
eurjchem-169	429	9	i.	i.	PROPN
eurjchem-169	429	10	;	;	PUNCT
eurjchem-169	429	11	otero	otero	PROPN
eurjchem-169	429	12	,	,	PUNCT
eurjchem-169	429	13	j.	j.	PROPN
eurjchem-169	429	14	c.	c.	PROPN
eurjchem-169	429	15	;	;	PUNCT
eurjchem-169	429	16	marcos	marcos	PROPN
eurjchem-169	429	17	,	,	PUNCT
eurjchem-169	429	18	j.	j.	PROPN
eurjchem-169	429	19	i.	i.	PROPN
eurjchem-169	429	20	j.	j.	PROPN
eurjchem-169	429	21	mol	mol	PROPN
eurjchem-169	429	22	.	.	PROPN
eurjchem-169	429	23	struct	struct	NOUN
eurjchem-169	429	24	.	.	PUNCT
eurjchem-169	430	1	1997	1997	NUM
eurjchem-169	430	2	,	,	PUNCT
eurjchem-169	430	3	410	410	NUM
eurjchem-169	430	4	,	,	PUNCT
eurjchem-169	430	5	433‐446	433‐446	PROPN
eurjchem-169	430	6	.	.	PUNCT
eurjchem-169	431	1	[	[	X
eurjchem-169	431	2	38	38	NUM
eurjchem-169	431	3	]	]	PUNCT
eurjchem-169	431	4	.	.	PUNCT
eurjchem-169	432	1	lopez	lopez	PROPN
eurjchem-169	432	2	tocon	tocon	PROPN
eurjchem-169	432	3	,	,	PUNCT
eurjchem-169	432	4	i.	i.	PROPN
eurjchem-169	432	5	;	;	PUNCT
eurjchem-169	432	6	wooley	wooley	PROPN
eurjchem-169	432	7	,	,	PUNCT
eurjchem-169	432	8	m.	m.	NOUN
eurjchem-169	432	9	s.	s.	PROPN
eurjchem-169	432	10	;	;	PUNCT
eurjchem-169	432	11	otero	otero	PROPN
eurjchem-169	432	12	,	,	PUNCT
eurjchem-169	432	13	j.	j.	PROPN
eurjchem-169	432	14	c.	c.	PROPN
eurjchem-169	432	15	;	;	PUNCT
eurjchem-169	432	16	marcos	marcos	PROPN
eurjchem-169	432	17	,	,	PUNCT
eurjchem-169	432	18	j.	j.	PROPN
eurjchem-169	432	19	i.	i.	PROPN
eurjchem-169	432	20	j.	j.	PROPN
eurjchem-169	432	21	mol	mol	PROPN
eurjchem-169	432	22	.	.	PROPN
eurjchem-169	432	23	struct	struct	NOUN
eurjchem-169	432	24	.	.	PUNCT
eurjchem-169	432	25	1997	1997	NUM
eurjchem-169	432	26	,	,	PUNCT
eurjchem-169	432	27	410	410	NUM
eurjchem-169	432	28	,	,	PUNCT
eurjchem-169	432	29	447‐450	447‐450	NUM
eurjchem-169	432	30	.	.	PUNCT
eurjchem-169	433	1	[	[	X
eurjchem-169	433	2	39	39	NUM
eurjchem-169	433	3	]	]	PUNCT
eurjchem-169	433	4	.	.	PUNCT
eurjchem-169	434	1	areanas	areanas	PROPN
eurjchem-169	434	2	,	,	PUNCT
eurjchem-169	434	3	j.	j.	PROPN
eurjchem-169	434	4	f.	f.	PROPN
eurjchem-169	434	5	;	;	PUNCT
eurjchem-169	434	6	lopez	lopez	PROPN
eurjchem-169	434	7	tocon	tocon	PROPN
eurjchem-169	434	8	,	,	PUNCT
eurjchem-169	434	9	i.	i.	PROPN
eurjchem-169	434	10	;	;	PUNCT
eurjchem-169	434	11	wooley	wooley	PROPN
eurjchem-169	434	12	,	,	PUNCT
eurjchem-169	434	13	m.	m.	NOUN
eurjchem-169	434	14	s.	s.	PROPN
eurjchem-169	434	15	;	;	PUNCT
eurjchem-169	434	16	otero	otero	PROPN
eurjchem-169	434	17	,	,	PUNCT
eurjchem-169	434	18	j.	j.	PROPN
eurjchem-169	434	19	c.	c.	PROPN
eurjchem-169	434	20	marcos	marcos	PROPN
eurjchem-169	434	21	,	,	PUNCT
eurjchem-169	434	22	j.	j.	PROPN
eurjchem-169	434	23	i.	i.	PROPN
eurjchem-169	434	24	j.	j.	PROPN
eurjchem-169	434	25	chem	chem	PROPN
eurjchem-169	434	26	.	.	PUNCT
eurjchem-169	435	1	soc	soc	PROPN
eurjchem-169	435	2	.	.	PUNCT
eurjchem-169	436	1	faraday	faraday	PROPN
eurjchem-169	436	2	trans	trans	PROPN
eurjchem-169	436	3	.	.	PROPN
eurjchem-169	437	1	ii	ii	PROPN
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eurjchem-169	437	3	,	,	PUNCT
eurjchem-169	437	4	84	84	NUM
eurjchem-169	437	5	,	,	PUNCT
eurjchem-169	437	6	53‐65	53‐65	NUM
eurjchem-169	437	7	.	.	PUNCT
eurjchem-169	438	1	[	[	X
eurjchem-169	438	2	40	40	NUM
eurjchem-169	438	3	]	]	PUNCT
eurjchem-169	438	4	.	.	PUNCT
eurjchem-169	439	1	silverstein	silverstein	PROPN
eurjchem-169	439	2	,	,	PUNCT
eurjchem-169	439	3	m.	m.	NOUN
eurjchem-169	439	4	;	;	PUNCT
eurjchem-169	439	5	basseler	basseler	PROPN
eurjchem-169	439	6	,	,	PUNCT
eurjchem-169	439	7	g.	g.	PROPN
eurjchem-169	439	8	c.	c.	PROPN
eurjchem-169	439	9	;	;	PUNCT
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eurjchem-169	439	11	,	,	PUNCT
eurjchem-169	439	12	c.	c.	PROPN
eurjchem-169	439	13	spectrometric	spectrometric	ADJ
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eurjchem-169	439	17	compounds	compound	NOUN
eurjchem-169	439	18	,	,	PUNCT
eurjchem-169	439	19	wiley	wiley	NOUN
eurjchem-169	439	20	,	,	PUNCT
eurjchem-169	439	21	new	new	PROPN
eurjchem-169	439	22	york	york	PROPN
eurjchem-169	439	23	,	,	PUNCT
eurjchem-169	439	24	1981	1981	NUM
eurjchem-169	439	25	.	.	PUNCT
eurjchem-169	440	1	[	[	X
eurjchem-169	440	2	41	41	NUM
eurjchem-169	440	3	]	]	PUNCT
eurjchem-169	440	4	.	.	PUNCT
eurjchem-169	441	1	yalcin	yalcin	PROPN
eurjchem-169	441	2	,	,	PUNCT
eurjchem-169	441	3	i.	i.	PROPN
eurjchem-169	441	4	;	;	PUNCT
eurjchem-169	441	5	sener	sener	PROPN
eurjchem-169	441	6	,	,	PUNCT
eurjchem-169	441	7	e.	e.	PROPN
eurjchem-169	441	8	;	;	PUNCT
eurjchem-169	441	9	ozden	ozden	ADJ
eurjchem-169	441	10	,	,	PUNCT
eurjchem-169	441	11	o.	o.	INTJ
eurjchem-169	441	12	;	;	PUNCT
eurjchem-169	441	13	akin	akin	ADJ
eurjchem-169	441	14	,	,	PUNCT
eurjchem-169	441	15	o.	o.	PROPN
eurjchem-169	441	16	eur	eur	PROPN
eurjchem-169	441	17	.	.	PUNCT
eurjchem-169	442	1	j.	j.	PROPN
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eurjchem-169	442	5	.	.	PUNCT
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eurjchem-169	443	2	,	,	PUNCT
eurjchem-169	443	3	25	25	NUM
eurjchem-169	443	4	,	,	PUNCT
eurjchem-169	443	5	705‐708	705‐708	NUM
eurjchem-169	443	6	.	.	PUNCT
eurjchem-169	444	1	[	[	X
eurjchem-169	444	2	42	42	NUM
eurjchem-169	444	3	]	]	PUNCT
eurjchem-169	444	4	.	.	PUNCT
eurjchem-169	445	1	saxena	saxena	PROPN
eurjchem-169	445	2	,	,	PUNCT
eurjchem-169	445	3	r.	r.	PROPN
eurjchem-169	445	4	;	;	PUNCT
eurjchem-169	445	5	kandpaul	kandpaul	PROPN
eurjchem-169	445	6	,	,	PUNCT
eurjchem-169	445	7	l.	l.	PROPN
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eurjchem-169	445	9	;	;	PUNCT
eurjchem-169	445	10	mathur	mathur	PROPN
eurjchem-169	445	11	,	,	PUNCT
eurjchem-169	445	12	g.	g.	PROPN
eurjchem-169	445	13	n	n	CCONJ
eurjchem-169	445	14	,	,	PUNCT
eurjchem-169	445	15	polym	polym	NOUN
eurjchem-169	445	16	.	.	PUNCT
eurjchem-169	446	1	sci	sci	PROPN
eurjchem-169	446	2	.	.	PUNCT
eurjchem-169	447	1	a	a	DET
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eurjchem-169	447	3	,	,	PUNCT
eurjchem-169	447	4	40	40	NUM
eurjchem-169	447	5	,	,	PUNCT
eurjchem-169	447	6	3951‐	3951‐	NUM
eurjchem-169	447	7	3959	3959	NUM
eurjchem-169	447	8	.	.	PUNCT
eurjchem-169	448	1	[	[	X
eurjchem-169	448	2	43	43	NUM
eurjchem-169	448	3	]	]	PUNCT
eurjchem-169	448	4	.	.	PUNCT
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eurjchem-169	449	2	,	,	PUNCT
eurjchem-169	449	3	c.	c.	PROPN
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eurjchem-169	449	5	;	;	PUNCT
eurjchem-169	449	6	varghese	varghese	PROPN
eurjchem-169	449	7	,	,	PUNCT
eurjchem-169	449	8	h.	h.	PROPN
eurjchem-169	449	9	t.	t.	PROPN
eurjchem-169	449	10	;	;	PUNCT
eurjchem-169	449	11	ambujakshan	ambujakshan	PROPN
eurjchem-169	449	12	,	,	PUNCT
eurjchem-169	449	13	k.	k.	PROPN
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eurjchem-169	449	15	;	;	PUNCT
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eurjchem-169	449	17	,	,	PUNCT
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eurjchem-169	449	19	;	;	PUNCT
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eurjchem-169	449	22	s.	s.	PROPN
eurjchem-169	449	23	;	;	PUNCT
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eurjchem-169	450	1	s.	s.	PROPN
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eurjchem-169	450	7	.	.	PUNCT
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eurjchem-169	451	2	,	,	PUNCT
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eurjchem-169	451	4	,	,	PUNCT
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eurjchem-169	451	6	.	.	PUNCT
eurjchem-169	452	1	[	[	X
eurjchem-169	452	2	44	44	NUM
eurjchem-169	452	3	]	]	PUNCT
eurjchem-169	452	4	.	.	PUNCT
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eurjchem-169	453	5	;	;	PUNCT
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eurjchem-169	453	12	.	.	PUNCT
eurjchem-169	454	1	acta	acta	PROPN
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eurjchem-169	454	4	,	,	PUNCT
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eurjchem-169	454	8	2044	2044	NUM
eurjchem-169	454	9	.	.	PUNCT
eurjchem-169	455	1	[	[	X
eurjchem-169	455	2	45	45	NUM
eurjchem-169	455	3	]	]	PUNCT
eurjchem-169	455	4	.	.	PUNCT
eurjchem-169	456	1	el	el	PROPN
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eurjchem-169	456	6	;	;	PUNCT
eurjchem-169	456	7	al	al	PROPN
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eurjchem-169	456	14	.	.	PUNCT
eurjchem-169	457	1	acta	acta	PROPN
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eurjchem-169	457	4	,	,	PUNCT
eurjchem-169	457	5	71	71	NUM
eurjchem-169	457	6	,	,	PUNCT
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eurjchem-169	457	9	.	.	PUNCT
eurjchem-169	458	1	[	[	X
eurjchem-169	458	2	46	46	NUM
eurjchem-169	458	3	]	]	PUNCT
eurjchem-169	458	4	.	.	PUNCT
eurjchem-169	459	1	el	el	PROPN
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eurjchem-169	459	3	,	,	PUNCT
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eurjchem-169	459	5	,	,	PUNCT
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eurjchem-169	459	12	k.	k.	PROPN
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eurjchem-169	460	8	.	.	PUNCT
eurjchem-169	461	1	[	[	X
eurjchem-169	461	2	47	47	NUM
eurjchem-169	461	3	]	]	PUNCT
eurjchem-169	461	4	.	.	PUNCT
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eurjchem-169	462	3	h.	h.	PROPN
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eurjchem-169	462	5	;	;	PUNCT
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eurjchem-169	462	9	;	;	PUNCT
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eurjchem-169	462	19	and	and	CCONJ
eurjchem-169	462	20	sons	son	NOUN
eurjchem-169	462	21	,	,	PUNCT
eurjchem-169	462	22	chichester	chichester	PROPN
eurjchem-169	462	23	,	,	PUNCT
eurjchem-169	462	24	1988	1988	NUM
eurjchem-169	462	25	.	.	PUNCT
eurjchem-169	463	1	[	[	X
eurjchem-169	463	2	48	48	NUM
eurjchem-169	463	3	]	]	PUNCT
eurjchem-169	463	4	.	.	PUNCT
eurjchem-169	463	5	pihlajer	pihlajer	NOUN
eurjchem-169	463	6	,	,	PUNCT
eurjchem-169	463	7	k.	k.	PROPN
eurjchem-169	463	8	;	;	PUNCT
eurjchem-169	463	9	kleinpeter	kleinpeter	PROPN
eurjchem-169	463	10	,	,	PUNCT
eurjchem-169	463	11	e.	e.	PROPN
eurjchem-169	463	12	(	(	PUNCT
eurjchem-169	463	13	eds	eds	PROPN
eurjchem-169	463	14	)	)	PUNCT
eurjchem-169	463	15	,	,	PUNCT
eurjchem-169	463	16	carbon	carbon	NOUN
eurjchem-169	463	17	13chemical	13chemical	NUM
eurjchem-169	463	18	shifts	shift	NOUN
eurjchem-169	463	19	in	in	ADP
eurjchem-169	463	20	structure	structure	NOUN
eurjchem-169	463	21	and	and	CCONJ
eurjchem-169	463	22	spectrochemical	spectrochemical	ADJ
eurjchem-169	463	23	analysis	analysis	NOUN
eurjchem-169	463	24	,	,	PUNCT
eurjchem-169	463	25	vch	vch	PROPN
eurjchem-169	463	26	publishers	publisher	NOUN
eurjchem-169	463	27	,	,	PUNCT
eurjchem-169	463	28	deerfield	deerfield	PROPN
eurjchem-169	463	29	beach	beach	PROPN
eurjchem-169	463	30	,	,	PUNCT
eurjchem-169	463	31	1994	1994	NUM
eurjchem-169	463	32	.	.	PUNCT