id	sid	tid	token	lemma	pos
eurjchem-2160	1	1	x	x	X
eurjchem-2160	1	2	-	-	NOUN
eurjchem-2160	1	3	ray	ray	NOUN
eurjchem-2160	1	4	diffraction	diffraction	NOUN
eurjchem-2160	1	5	and	and	CCONJ
eurjchem-2160	1	6	density	density	NOUN
eurjchem-2160	1	7	functional	functional	ADJ
eurjchem-2160	1	8	theory	theory	NOUN
eurjchem-2160	1	9	based	base	VERB
eurjchem-2160	1	10	structural	structural	ADJ
eurjchem-2160	1	11	analyses	analysis	NOUN
eurjchem-2160	1	12	of	of	ADP
eurjchem-2160	1	13	2	2	NUM
eurjchem-2160	1	14	-	-	PUNCT
eurjchem-2160	1	15	phenyl-4-(prop-2	phenyl-4-(prop-2	ADJ
eurjchem-2160	1	16	-	-	PUNCT
eurjchem-2160	1	17	yn-1	yn-1	NOUN
eurjchem-2160	1	18	-	-	ADJ
eurjchem-2160	1	19	yl)-1,2,4	yl)-1,2,4	ADJ
eurjchem-2160	1	20	-	-	PUNCT
eurjchem-2160	1	21	triazolone	triazolone	NOUN
eurjchem-2160	1	22	european	european	PROPN
eurjchem-2160	1	23	journal	journal	PROPN
eurjchem-2160	1	24	of	of	ADP
eurjchem-2160	1	25	chemistry	chemistry	NOUN
eurjchem-2160	1	26	12	12	NUM
eurjchem-2160	1	27	(	(	PUNCT
eurjchem-2160	1	28	4	4	NUM
eurjchem-2160	1	29	)	)	PUNCT
eurjchem-2160	1	30	(	(	PUNCT
eurjchem-2160	1	31	2021	2021	NUM
eurjchem-2160	1	32	)	)	PUNCT
eurjchem-2160	1	33	459	459	NUM
eurjchem-2160	1	34	-	-	SYM
eurjchem-2160	1	35	468	468	NUM
eurjchem-2160	1	36	european	european	ADJ
eurjchem-2160	1	37	journal	journal	PROPN
eurjchem-2160	1	38	of	of	ADP
eurjchem-2160	1	39	chemistry	chemistry	NOUN
eurjchem-2160	1	40	issn	issn	VERB
eurjchem-2160	1	41	2153	2153	NUM
eurjchem-2160	1	42	-	-	SYM
eurjchem-2160	1	43	2249	2249	NUM
eurjchem-2160	1	44	(	(	PUNCT
eurjchem-2160	1	45	print	print	NOUN
eurjchem-2160	1	46	)	)	PUNCT
eurjchem-2160	1	47	/	/	PUNCT
eurjchem-2160	1	48	issn	issn	PROPN
eurjchem-2160	1	49	2153	2153	NUM
eurjchem-2160	1	50	-	-	SYM
eurjchem-2160	1	51	2257	2257	NUM
eurjchem-2160	1	52	(	(	PUNCT
eurjchem-2160	1	53	online	online	ADJ
eurjchem-2160	1	54	)	)	PUNCT
eurjchem-2160	1	55	–	–	PUNCT
eurjchem-2160	2	1	copyright	copyright	NOUN
eurjchem-2160	2	2	©	©	PROPN
eurjchem-2160	2	3	2021	2021	NUM
eurjchem-2160	2	4	the	the	DET
eurjchem-2160	2	5	authors	author	NOUN
eurjchem-2160	2	6	–	–	PUNCT
eurjchem-2160	2	7	atlanta	atlanta	PROPN
eurjchem-2160	2	8	publishing	publishing	PROPN
eurjchem-2160	2	9	house	house	PROPN
eurjchem-2160	2	10	llc	llc	PROPN
eurjchem-2160	2	11	–	–	PUNCT
eurjchem-2160	2	12	printed	print	VERB
eurjchem-2160	2	13	in	in	ADP
eurjchem-2160	2	14	the	the	DET
eurjchem-2160	2	15	usa	usa	PROPN
eurjchem-2160	2	16	.	.	PUNCT
eurjchem-2160	3	1	this	this	DET
eurjchem-2160	3	2	work	work	NOUN
eurjchem-2160	3	3	is	be	AUX
eurjchem-2160	3	4	published	publish	VERB
eurjchem-2160	3	5	and	and	CCONJ
eurjchem-2160	3	6	licensed	license	VERB
eurjchem-2160	3	7	by	by	ADP
eurjchem-2160	3	8	atlanta	atlanta	PROPN
eurjchem-2160	3	9	publishing	publishing	PROPN
eurjchem-2160	3	10	house	house	PROPN
eurjchem-2160	3	11	llc	llc	PROPN
eurjchem-2160	3	12	–	–	PUNCT
eurjchem-2160	3	13	cc	cc	PROPN
eurjchem-2160	3	14	by	by	ADP
eurjchem-2160	3	15	nc	nc	PROPN
eurjchem-2160	3	16	–	–	PUNCT
eurjchem-2160	3	17	some	some	DET
eurjchem-2160	3	18	rights	right	NOUN
eurjchem-2160	3	19	reserved	reserve	VERB
eurjchem-2160	3	20	.	.	PUNCT
eurjchem-2160	4	1	https://dx.doi.org/10.5155/eurjchem.12.4.459-468.2160	https://dx.doi.org/10.5155/eurjchem.12.4.459-468.2160	ADJ
eurjchem-2160	4	2	european	european	PROPN
eurjchem-2160	4	3	journal	journal	PROPN
eurjchem-2160	4	4	of	of	ADP
eurjchem-2160	4	5	chemistry	chemistry	NOUN
eurjchem-2160	4	6	view	view	NOUN
eurjchem-2160	4	7	journal	journal	PROPN
eurjchem-2160	4	8	online	online	PROPN
eurjchem-2160	4	9	view	view	NOUN
eurjchem-2160	4	10	article	article	NOUN
eurjchem-2160	4	11	online	online	ADJ
eurjchem-2160	5	1	x	x	ADJ
eurjchem-2160	5	2	-	-	NOUN
eurjchem-2160	5	3	ray	ray	NOUN
eurjchem-2160	5	4	diffraction	diffraction	NOUN
eurjchem-2160	5	5	and	and	CCONJ
eurjchem-2160	5	6	density	density	NOUN
eurjchem-2160	5	7	functional	functional	ADJ
eurjchem-2160	5	8	theory	theory	NOUN
eurjchem-2160	5	9	based	base	VERB
eurjchem-2160	5	10	structural	structural	ADJ
eurjchem-2160	5	11	analyses	analysis	NOUN
eurjchem-2160	5	12	of	of	ADP
eurjchem-2160	5	13	2	2	NUM
eurjchem-2160	5	14	-	-	PUNCT
eurjchem-2160	5	15	phenyl-4-(prop-2	phenyl-4-(prop-2	ADJ
eurjchem-2160	5	16	-	-	PUNCT
eurjchem-2160	5	17	yn-1	yn-1	NOUN
eurjchem-2160	5	18	-	-	ADJ
eurjchem-2160	5	19	yl)-1,2,4	yl)-1,2,4	ADJ
eurjchem-2160	5	20	-	-	PUNCT
eurjchem-2160	5	21	triazolone	triazolone	NOUN
eurjchem-2160	5	22	shilpa	shilpa	PROPN
eurjchem-2160	5	23	mallappa	mallappa	PROPN
eurjchem-2160	5	24	somagond	somagond	PROPN
eurjchem-2160	5	25	1	1	NUM
eurjchem-2160	5	26	,	,	PUNCT
eurjchem-2160	5	27	ahmedraza	ahmedraza	VERB
eurjchem-2160	5	28	mavazzan	mavazzan	PROPN
eurjchem-2160	5	29	1	1	NUM
eurjchem-2160	5	30	,	,	PUNCT
eurjchem-2160	5	31	suresh	suresh	PROPN
eurjchem-2160	5	32	fakkirappa	fakkirappa	PROPN
eurjchem-2160	5	33	madar	madar	PROPN
eurjchem-2160	5	34	1	1	NUM
eurjchem-2160	5	35	,	,	PUNCT
eurjchem-2160	5	36	madivalagouda	madivalagouda	NOUN
eurjchem-2160	5	37	sannaikar	sannaikar	NOUN
eurjchem-2160	5	38	2	2	NUM
eurjchem-2160	5	39	,	,	PUNCT
eurjchem-2160	5	40	shankar	shankar	PROPN
eurjchem-2160	5	41	madan	madan	PROPN
eurjchem-2160	5	42	kumar	kumar	PROPN
eurjchem-2160	5	43	3	3	PROPN
eurjchem-2160	5	44	,	,	PUNCT
eurjchem-2160	5	45	sanjeev	sanjeev	PROPN
eurjchem-2160	5	46	ramchandra	ramchandra	PROPN
eurjchem-2160	5	47	inamdar	inamdar	PROPN
eurjchem-2160	5	48	2	2	NUM
eurjchem-2160	5	49	,	,	PUNCT
eurjchem-2160	5	50	aravind	aravind	PROPN
eurjchem-2160	5	51	raviraj	raviraj	PROPN
eurjchem-2160	5	52	nesaragi	nesaragi	PROPN
eurjchem-2160	5	53	1	1	NUM
eurjchem-2160	5	54	,	,	PUNCT
eurjchem-2160	5	55	jagadeesh	jagadeesh	ADJ
eurjchem-2160	5	56	prasad	prasad	PROPN
eurjchem-2160	5	57	dasappa	dasappa	PROPN
eurjchem-2160	5	58	4	4	NUM
eurjchem-2160	5	59	and	and	CCONJ
eurjchem-2160	5	60	ravindra	ravindra	PROPN
eurjchem-2160	5	61	ramappa	ramappa	PROPN
eurjchem-2160	5	62	kamble	kamble	ADJ
eurjchem-2160	5	63	1	1	NUM
eurjchem-2160	5	64	,	,	PUNCT
eurjchem-2160	5	65	*	*	PROPN
eurjchem-2160	5	66	1	1	NUM
eurjchem-2160	5	67	department	department	NOUN
eurjchem-2160	5	68	of	of	ADP
eurjchem-2160	5	69	chemistry	chemistry	NOUN
eurjchem-2160	5	70	,	,	PUNCT
eurjchem-2160	5	71	karnatak	karnatak	PROPN
eurjchem-2160	5	72	university	university	PROPN
eurjchem-2160	5	73	,	,	PUNCT
eurjchem-2160	5	74	dharwad	dharwad	NOUN
eurjchem-2160	5	75	,	,	PUNCT
eurjchem-2160	5	76	580003	580003	NUM
eurjchem-2160	5	77	,	,	PUNCT
eurjchem-2160	5	78	india	india	PROPN
eurjchem-2160	5	79	shilpasomagond@gmail.com	shilpasomagond@gmail.com	PROPN
eurjchem-2160	5	80	(	(	PUNCT
eurjchem-2160	5	81	s.m.s	s.m.s	NOUN
eurjchem-2160	5	82	.	.	PUNCT
eurjchem-2160	5	83	)	)	PUNCT
eurjchem-2160	6	1	,	,	PUNCT
eurjchem-2160	6	2	ahmedrazamavazzan804@gmail.com	ahmedrazamavazzan804@gmail.com	X
eurjchem-2160	6	3	(	(	PUNCT
eurjchem-2160	6	4	a.a.m	a.a.m	ADJ
eurjchem-2160	6	5	.	.	PUNCT
eurjchem-2160	6	6	)	)	PUNCT
eurjchem-2160	6	7	,	,	PUNCT
eurjchem-2160	6	8	surifm444@gmail.com	surifm444@gmail.com	X
eurjchem-2160	6	9	(	(	PUNCT
eurjchem-2160	6	10	s.f.m	s.f.m	ADJ
eurjchem-2160	6	11	.	.	PUNCT
eurjchem-2160	6	12	)	)	PUNCT
eurjchem-2160	6	13	,	,	PUNCT
eurjchem-2160	6	14	nesaragiaravind@gmail.com	nesaragiaravind@gmail.com	X
eurjchem-2160	6	15	(	(	PUNCT
eurjchem-2160	6	16	a.r.n	a.r.n	NOUN
eurjchem-2160	6	17	.	.	PUNCT
eurjchem-2160	6	18	)	)	PUNCT
eurjchem-2160	6	19	,	,	PUNCT
eurjchem-2160	6	20	kamchem9@gmail.com	kamchem9@gmail.com	X
eurjchem-2160	6	21	(	(	PUNCT
eurjchem-2160	6	22	r.r.k	r.r.k	PROPN
eurjchem-2160	6	23	.	.	PUNCT
eurjchem-2160	6	24	)	)	PUNCT
eurjchem-2160	7	1	2	2	NUM
eurjchem-2160	7	2	department	department	NOUN
eurjchem-2160	7	3	of	of	ADP
eurjchem-2160	7	4	physics	physics	PROPN
eurjchem-2160	7	5	,	,	PUNCT
eurjchem-2160	7	6	karnatak	karnatak	PROPN
eurjchem-2160	7	7	university	university	PROPN
eurjchem-2160	7	8	,	,	PUNCT
eurjchem-2160	7	9	dharwad	dharwad	NOUN
eurjchem-2160	7	10	,	,	PUNCT
eurjchem-2160	7	11	580003	580003	NUM
eurjchem-2160	7	12	,	,	PUNCT
eurjchem-2160	7	13	india	india	PROPN
eurjchem-2160	7	14	subramanyaphy@gmai.com	subramanyaphy@gmai.com	PROPN
eurjchem-2160	7	15	(	(	PUNCT
eurjchem-2160	7	16	m.s.s	m.s.s	PROPN
eurjchem-2160	7	17	.	.	PUNCT
eurjchem-2160	7	18	)	)	PUNCT
eurjchem-2160	7	19	,	,	PUNCT
eurjchem-2160	7	20	him_lax3@yahoo.com	him_lax3@yahoo.com	X
eurjchem-2160	7	21	(	(	PUNCT
eurjchem-2160	7	22	s.r.i	s.r.i	NOUN
eurjchem-2160	7	23	.	.	PUNCT
eurjchem-2160	7	24	)	)	PUNCT
eurjchem-2160	8	1	3	3	NUM
eurjchem-2160	8	2	department	department	NOUN
eurjchem-2160	8	3	of	of	ADP
eurjchem-2160	8	4	chemistry	chemistry	NOUN
eurjchem-2160	8	5	and	and	CCONJ
eurjchem-2160	8	6	molecular	molecular	ADJ
eurjchem-2160	8	7	biology	biology	NOUN
eurjchem-2160	8	8	,	,	PUNCT
eurjchem-2160	8	9	university	university	NOUN
eurjchem-2160	8	10	of	of	ADP
eurjchem-2160	8	11	gothenburg	gothenburg	PROPN
eurjchem-2160	8	12	,	,	PUNCT
eurjchem-2160	8	13	gothenburg	gothenburg	PROPN
eurjchem-2160	8	14	,	,	PUNCT
eurjchem-2160	8	15	9c	9c	NUM
eurjchem-2160	8	16	41390	41390	NUM
eurjchem-2160	8	17	,	,	PUNCT
eurjchem-2160	8	18	sweden	sweden	PROPN
eurjchem-2160	8	19	madan.mx@gmail.com	madan.mx@gmail.com	PROPN
eurjchem-2160	8	20	(	(	PUNCT
eurjchem-2160	8	21	s.m.k	s.m.k	PROPN
eurjchem-2160	8	22	.	.	PUNCT
eurjchem-2160	8	23	)	)	PUNCT
eurjchem-2160	9	1	4	4	NUM
eurjchem-2160	9	2	department	department	NOUN
eurjchem-2160	9	3	of	of	ADP
eurjchem-2160	9	4	materials	material	NOUN
eurjchem-2160	9	5	science	science	NOUN
eurjchem-2160	9	6	,	,	PUNCT
eurjchem-2160	9	7	mangalore	mangalore	PROPN
eurjchem-2160	9	8	university	university	PROPN
eurjchem-2160	9	9	,	,	PUNCT
eurjchem-2160	9	10	mangalagangothri	mangalagangothri	PROPN
eurjchem-2160	9	11	,	,	PUNCT
eurjchem-2160	9	12	574199	574199	NUM
eurjchem-2160	9	13	,	,	PUNCT
eurjchem-2160	9	14	india	india	PROPN
eurjchem-2160	9	15	jprasad2003@gmail.com	jprasad2003@gmail.com	PROPN
eurjchem-2160	9	16	(	(	PUNCT
eurjchem-2160	9	17	d.j.p	d.j.p	NOUN
eurjchem-2160	9	18	.	.	PUNCT
eurjchem-2160	9	19	)	)	PUNCT
eurjchem-2160	10	1	*	*	PUNCT
eurjchem-2160	10	2	corresponding	correspond	VERB
eurjchem-2160	10	3	author	author	NOUN
eurjchem-2160	10	4	at	at	ADP
eurjchem-2160	10	5	:	:	PUNCT
eurjchem-2160	10	6	department	department	NOUN
eurjchem-2160	10	7	of	of	ADP
eurjchem-2160	10	8	chemistry	chemistry	NOUN
eurjchem-2160	10	9	,	,	PUNCT
eurjchem-2160	10	10	karnatak	karnatak	PROPN
eurjchem-2160	10	11	university	university	PROPN
eurjchem-2160	10	12	,	,	PUNCT
eurjchem-2160	10	13	dharwad	dharwad	NOUN
eurjchem-2160	10	14	,	,	PUNCT
eurjchem-2160	10	15	580003	580003	NUM
eurjchem-2160	10	16	,	,	PUNCT
eurjchem-2160	10	17	india	india	PROPN
eurjchem-2160	10	18	.	.	PUNCT
eurjchem-2160	11	1	e	e	X
eurjchem-2160	11	2	-	-	NOUN
eurjchem-2160	11	3	mail	mail	NOUN
eurjchem-2160	11	4	:	:	PUNCT
eurjchem-2160	11	5	ravichem@kud.aco.in	ravichem@kud.aco.in	X
eurjchem-2160	11	6	(	(	PUNCT
eurjchem-2160	11	7	r.r	r.r	PROPN
eurjchem-2160	11	8	.	.	PROPN
eurjchem-2160	11	9	kamble	kamble	PROPN
eurjchem-2160	11	10	)	)	PUNCT
eurjchem-2160	11	11	.	.	PUNCT
eurjchem-2160	12	1	10.5155	10.5155	NUM
eurjchem-2160	12	2	/	/	SYM
eurjchem-2160	12	3	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	12	4	-	-	SYM
eurjchem-2160	12	5	468.2160	468.2160	NUM
eurjchem-2160	12	6	received	receive	VERB
eurjchem-2160	12	7	:	:	PUNCT
eurjchem-2160	12	8	26	26	NUM
eurjchem-2160	12	9	july	july	PROPN
eurjchem-2160	12	10	2021	2021	NUM
eurjchem-2160	12	11	received	receive	VERB
eurjchem-2160	12	12	in	in	ADP
eurjchem-2160	12	13	revised	revise	VERB
eurjchem-2160	12	14	form	form	NOUN
eurjchem-2160	12	15	:	:	PUNCT
eurjchem-2160	12	16	26	26	NUM
eurjchem-2160	12	17	august	august	PROPN
eurjchem-2160	12	18	2021	2021	NUM
eurjchem-2160	12	19	accepted	accept	VERB
eurjchem-2160	12	20	:	:	PUNCT
eurjchem-2160	12	21	23	23	NUM
eurjchem-2160	12	22	october	october	NOUN
eurjchem-2160	12	23	2021	2021	NUM
eurjchem-2160	12	24	published	publish	VERB
eurjchem-2160	12	25	online	online	ADV
eurjchem-2160	12	26	:	:	PUNCT
eurjchem-2160	12	27	31	31	NUM
eurjchem-2160	12	28	december	december	PROPN
eurjchem-2160	12	29	2021	2021	NUM
eurjchem-2160	12	30	printed	print	VERB
eurjchem-2160	12	31	:	:	PUNCT
eurjchem-2160	12	32	31	31	NUM
eurjchem-2160	12	33	december	december	PROPN
eurjchem-2160	12	34	2021	2021	NUM
eurjchem-2160	12	35	this	this	DET
eurjchem-2160	12	36	study	study	NOUN
eurjchem-2160	12	37	is	be	AUX
eurjchem-2160	12	38	composed	compose	VERB
eurjchem-2160	12	39	of	of	ADP
eurjchem-2160	12	40	x	x	NOUN
eurjchem-2160	12	41	-	-	NOUN
eurjchem-2160	12	42	ray	ray	NOUN
eurjchem-2160	12	43	diffraction	diffraction	NOUN
eurjchem-2160	12	44	and	and	CCONJ
eurjchem-2160	12	45	density	density	NOUN
eurjchem-2160	12	46	functional	functional	ADJ
eurjchem-2160	12	47	theory	theory	NOUN
eurjchem-2160	12	48	(	(	PUNCT
eurjchem-2160	12	49	dft	dft	NOUN
eurjchem-2160	12	50	)	)	PUNCT
eurjchem-2160	12	51	based	base	VERB
eurjchem-2160	12	52	molecular	molecular	ADJ
eurjchem-2160	12	53	structural	structural	ADJ
eurjchem-2160	12	54	analyses	analysis	NOUN
eurjchem-2160	12	55	of	of	ADP
eurjchem-2160	12	56	2	2	NUM
eurjchem-2160	12	57	-	-	PUNCT
eurjchem-2160	12	58	phenyl-4-(prop-2	phenyl-4-(prop-2	ADJ
eurjchem-2160	12	59	-	-	PUNCT
eurjchem-2160	12	60	yn-1	yn-1	NOUN
eurjchem-2160	12	61	-	-	PUNCT
eurjchem-2160	12	62	yl)-2,4	yl)-2,4	NOUN
eurjchem-2160	12	63	-	-	PUNCT
eurjchem-2160	12	64	dihydro-3h-1,2,4	dihydro-3h-1,2,4	NOUN
eurjchem-2160	12	65	-	-	PUNCT
eurjchem-2160	12	66	triazol3	triazol3	NOUN
eurjchem-2160	12	67	-	-	PUNCT
eurjchem-2160	12	68	one	one	NUM
eurjchem-2160	12	69	(	(	PUNCT
eurjchem-2160	12	70	2ppt	2ppt	NUM
eurjchem-2160	12	71	)	)	PUNCT
eurjchem-2160	12	72	.	.	PUNCT
eurjchem-2160	13	1	crystal	crystal	NOUN
eurjchem-2160	13	2	data	datum	NOUN
eurjchem-2160	13	3	for	for	ADP
eurjchem-2160	13	4	c11h9n3o	c11h9n3o	NOUN
eurjchem-2160	13	5	:	:	PUNCT
eurjchem-2160	13	6	monoclinic	monoclinic	ADJ
eurjchem-2160	13	7	,	,	PUNCT
eurjchem-2160	13	8	space	space	NOUN
eurjchem-2160	13	9	group	group	NOUN
eurjchem-2160	13	10	p21	p21	PROPN
eurjchem-2160	13	11	/	/	SYM
eurjchem-2160	13	12	c	c	PROPN
eurjchem-2160	13	13	(	(	PUNCT
eurjchem-2160	13	14	no	no	INTJ
eurjchem-2160	13	15	.	.	NOUN
eurjchem-2160	13	16	14	14	NUM
eurjchem-2160	13	17	)	)	PUNCT
eurjchem-2160	13	18	,	,	PUNCT
eurjchem-2160	13	19	a	a	DET
eurjchem-2160	13	20	=	=	ADJ
eurjchem-2160	13	21	7.8975(2	7.8975(2	NUM
eurjchem-2160	13	22	)	)	PUNCT
eurjchem-2160	13	23	å	å	PROPN
eurjchem-2160	13	24	,	,	PUNCT
eurjchem-2160	13	25	b	b	X
eurjchem-2160	13	26	=	=	SYM
eurjchem-2160	13	27	11.6546(4	11.6546(4	NUM
eurjchem-2160	13	28	)	)	PUNCT
eurjchem-2160	13	29	å	å	NOUN
eurjchem-2160	13	30	,	,	PUNCT
eurjchem-2160	13	31	c	c	X
eurjchem-2160	13	32	=	=	SYM
eurjchem-2160	13	33	11.0648(3	11.0648(3	NUM
eurjchem-2160	13	34	)	)	PUNCT
eurjchem-2160	13	35	å	å	NOUN
eurjchem-2160	13	36	,	,	PUNCT
eurjchem-2160	13	37	β	β	X
eurjchem-2160	13	38	=	=	SYM
eurjchem-2160	13	39	105.212(2	105.212(2	NUM
eurjchem-2160	13	40	)	)	PUNCT
eurjchem-2160	13	41	°	°	PROPN
eurjchem-2160	13	42	,	,	PUNCT
eurjchem-2160	13	43	v	v	NOUN
eurjchem-2160	13	44	=	=	SYM
eurjchem-2160	13	45	982.74(5	982.74(5	NUM
eurjchem-2160	13	46	)	)	PUNCT
eurjchem-2160	13	47	å3	å3	PROPN
eurjchem-2160	13	48	,	,	PUNCT
eurjchem-2160	13	49	z	z	NOUN
eurjchem-2160	13	50	=	=	SYM
eurjchem-2160	13	51	4	4	NUM
eurjchem-2160	13	52	,	,	PUNCT
eurjchem-2160	13	53	t	t	NOUN
eurjchem-2160	13	54	=	=	SYM
eurjchem-2160	13	55	296.15	296.15	NUM
eurjchem-2160	13	56	k	k	NOUN
eurjchem-2160	13	57	,	,	PUNCT
eurjchem-2160	13	58	μ(mokα	μ(mokα	NOUN
eurjchem-2160	13	59	)	)	PUNCT
eurjchem-2160	13	60	=	=	PUNCT
eurjchem-2160	14	1	0.091	0.091	NUM
eurjchem-2160	14	2	mm-1	mm-1	NOUN
eurjchem-2160	14	3	,	,	PUNCT
eurjchem-2160	14	4	dcalc	dcalc	NOUN
eurjchem-2160	14	5	=	=	NOUN
eurjchem-2160	14	6	1.346	1.346	NUM
eurjchem-2160	14	7	g	g	NOUN
eurjchem-2160	14	8	/	/	SYM
eurjchem-2160	14	9	cm3	cm3	NOUN
eurjchem-2160	14	10	,	,	PUNCT
eurjchem-2160	14	11	13460	13460	NUM
eurjchem-2160	14	12	reflections	reflection	NOUN
eurjchem-2160	14	13	measured	measure	VERB
eurjchem-2160	14	14	(	(	PUNCT
eurjchem-2160	14	15	5.174	5.174	NUM
eurjchem-2160	14	16	°	°	NOUN
eurjchem-2160	14	17	≤	≤	NUM
eurjchem-2160	14	18	2θ	2θ	NUM
eurjchem-2160	14	19	≤	≤	NUM
eurjchem-2160	14	20	64.72	64.72	NUM
eurjchem-2160	14	21	°	°	NOUN
eurjchem-2160	14	22	)	)	PUNCT
eurjchem-2160	14	23	,	,	PUNCT
eurjchem-2160	14	24	3477	3477	NUM
eurjchem-2160	14	25	unique	unique	ADJ
eurjchem-2160	14	26	(	(	PUNCT
eurjchem-2160	14	27	rint	rint	NOUN
eurjchem-2160	14	28	=	=	SYM
eurjchem-2160	14	29	0.0314	0.0314	NUM
eurjchem-2160	14	30	,	,	PUNCT
eurjchem-2160	14	31	rsigma	rsigma	ADJ
eurjchem-2160	14	32	=	=	SYM
eurjchem-2160	14	33	0.0298	0.0298	NUM
eurjchem-2160	14	34	)	)	PUNCT
eurjchem-2160	14	35	which	which	PRON
eurjchem-2160	14	36	were	be	AUX
eurjchem-2160	14	37	used	use	VERB
eurjchem-2160	14	38	in	in	ADP
eurjchem-2160	14	39	all	all	DET
eurjchem-2160	14	40	calculations	calculation	NOUN
eurjchem-2160	14	41	.	.	PUNCT
eurjchem-2160	15	1	the	the	DET
eurjchem-2160	15	2	final	final	ADJ
eurjchem-2160	15	3	r1	r1	NOUN
eurjchem-2160	15	4	was	be	AUX
eurjchem-2160	15	5	0.0470	0.0470	NUM
eurjchem-2160	15	6	(	(	PUNCT
eurjchem-2160	15	7	i	i	X
eurjchem-2160	15	8	>	>	X
eurjchem-2160	15	9	2σ(i	2σ(i	NUM
eurjchem-2160	15	10	)	)	PUNCT
eurjchem-2160	15	11	)	)	PUNCT
eurjchem-2160	16	1	and	and	CCONJ
eurjchem-2160	16	2	wr2	wr2	PROPN
eurjchem-2160	16	3	was	be	AUX
eurjchem-2160	16	4	0.1368	0.1368	NUM
eurjchem-2160	16	5	(	(	PUNCT
eurjchem-2160	16	6	all	all	DET
eurjchem-2160	16	7	data	datum	NOUN
eurjchem-2160	16	8	)	)	PUNCT
eurjchem-2160	16	9	.	.	PUNCT
eurjchem-2160	17	1	the	the	DET
eurjchem-2160	17	2	experimentally	experimentally	ADV
eurjchem-2160	17	3	determined	determine	VERB
eurjchem-2160	17	4	data	datum	NOUN
eurjchem-2160	17	5	was	be	AUX
eurjchem-2160	17	6	supported	support	VERB
eurjchem-2160	17	7	by	by	ADP
eurjchem-2160	17	8	theoretically	theoretically	ADV
eurjchem-2160	17	9	optimized	optimize	VERB
eurjchem-2160	17	10	calculations	calculation	NOUN
eurjchem-2160	17	11	processed	process	VERB
eurjchem-2160	17	12	with	with	ADP
eurjchem-2160	17	13	the	the	DET
eurjchem-2160	17	14	help	help	NOUN
eurjchem-2160	17	15	of	of	ADP
eurjchem-2160	17	16	hartree	hartree	ADJ
eurjchem-2160	17	17	-	-	PUNCT
eurjchem-2160	17	18	fock	fock	ADJ
eurjchem-2160	17	19	(	(	PUNCT
eurjchem-2160	17	20	hf	hf	NOUN
eurjchem-2160	17	21	)	)	PUNCT
eurjchem-2160	17	22	technique	technique	NOUN
eurjchem-2160	17	23	and	and	CCONJ
eurjchem-2160	17	24	density	density	NOUN
eurjchem-2160	17	25	functional	functional	ADJ
eurjchem-2160	17	26	theory	theory	NOUN
eurjchem-2160	17	27	with	with	ADP
eurjchem-2160	17	28	the	the	DET
eurjchem-2160	17	29	6	6	NUM
eurjchem-2160	17	30	-	-	SYM
eurjchem-2160	17	31	311g(d	311g(d	NUM
eurjchem-2160	17	32	,	,	PUNCT
eurjchem-2160	17	33	p	p	NOUN
eurjchem-2160	17	34	)	)	PUNCT
eurjchem-2160	17	35	basis	basis	NOUN
eurjchem-2160	17	36	set	set	VERB
eurjchem-2160	17	37	in	in	ADP
eurjchem-2160	17	38	the	the	DET
eurjchem-2160	17	39	ground	ground	NOUN
eurjchem-2160	17	40	state	state	NOUN
eurjchem-2160	17	41	.	.	PUNCT
eurjchem-2160	18	1	geometrical	geometrical	ADJ
eurjchem-2160	18	2	parameters	parameter	NOUN
eurjchem-2160	18	3	(	(	PUNCT
eurjchem-2160	18	4	bond	bond	NOUN
eurjchem-2160	18	5	lengths	length	NOUN
eurjchem-2160	18	6	and	and	CCONJ
eurjchem-2160	18	7	angles	angle	NOUN
eurjchem-2160	18	8	)	)	PUNCT
eurjchem-2160	18	9	as	as	ADV
eurjchem-2160	18	10	well	well	ADV
eurjchem-2160	18	11	as	as	ADP
eurjchem-2160	18	12	spectroscopic	spectroscopic	NOUN
eurjchem-2160	18	13	(	(	PUNCT
eurjchem-2160	18	14	ft	ft	NOUN
eurjchem-2160	18	15	-	-	PUNCT
eurjchem-2160	18	16	ir	ir	PROPN
eurjchem-2160	18	17	,	,	PUNCT
eurjchem-2160	18	18	1h	1h	NUM
eurjchem-2160	18	19	nmr	nmr	NOUN
eurjchem-2160	18	20	,	,	PUNCT
eurjchem-2160	18	21	and	and	CCONJ
eurjchem-2160	18	22	13c	13c	NOUN
eurjchem-2160	18	23	nmr	nmr	NOUN
eurjchem-2160	18	24	)	)	PUNCT
eurjchem-2160	18	25	properties	property	NOUN
eurjchem-2160	18	26	of	of	ADP
eurjchem-2160	18	27	2ppt	2ppt	NUM
eurjchem-2160	18	28	molecule	molecule	NOUN
eurjchem-2160	18	29	has	have	AUX
eurjchem-2160	18	30	been	be	AUX
eurjchem-2160	18	31	optimized	optimize	VERB
eurjchem-2160	18	32	theoretically	theoretically	ADV
eurjchem-2160	18	33	and	and	CCONJ
eurjchem-2160	18	34	compared	compare	VERB
eurjchem-2160	18	35	with	with	ADP
eurjchem-2160	18	36	the	the	DET
eurjchem-2160	18	37	experimentally	experimentally	ADV
eurjchem-2160	18	38	obtained	obtain	VERB
eurjchem-2160	18	39	results	result	NOUN
eurjchem-2160	18	40	.	.	PUNCT
eurjchem-2160	19	1	hirshfeld	hirshfeld	PROPN
eurjchem-2160	19	2	surface	surface	NOUN
eurjchem-2160	19	3	analysis	analysis	NOUN
eurjchem-2160	19	4	with	with	ADP
eurjchem-2160	19	5	2d	2d	NUM
eurjchem-2160	19	6	fingerprinting	fingerprint	VERB
eurjchem-2160	19	7	plots	plot	NOUN
eurjchem-2160	19	8	was	be	AUX
eurjchem-2160	19	9	used	use	VERB
eurjchem-2160	19	10	to	to	PART
eurjchem-2160	19	11	figure	figure	VERB
eurjchem-2160	19	12	out	out	ADP
eurjchem-2160	19	13	the	the	DET
eurjchem-2160	19	14	possible	possible	ADJ
eurjchem-2160	19	15	and	and	CCONJ
eurjchem-2160	19	16	most	most	ADV
eurjchem-2160	19	17	significant	significant	ADJ
eurjchem-2160	19	18	intermolecular	intermolecular	ADJ
eurjchem-2160	19	19	interactions	interaction	NOUN
eurjchem-2160	19	20	.	.	PUNCT
eurjchem-2160	20	1	the	the	DET
eurjchem-2160	20	2	electronic	electronic	ADJ
eurjchem-2160	20	3	characterizations	characterization	NOUN
eurjchem-2160	20	4	such	such	ADJ
eurjchem-2160	20	5	as	as	ADP
eurjchem-2160	20	6	molecular	molecular	ADJ
eurjchem-2160	20	7	electrostatic	electrostatic	ADJ
eurjchem-2160	20	8	potential	potential	ADJ
eurjchem-2160	20	9	map	map	NOUN
eurjchem-2160	20	10	(	(	PUNCT
eurjchem-2160	20	11	mep	mep	PROPN
eurjchem-2160	20	12	)	)	PUNCT
eurjchem-2160	20	13	and	and	CCONJ
eurjchem-2160	20	14	frontier	frontier	NOUN
eurjchem-2160	20	15	molecular	molecular	ADJ
eurjchem-2160	20	16	orbital	orbital	ADJ
eurjchem-2160	20	17	(	(	PUNCT
eurjchem-2160	20	18	fmo	fmo	NOUN
eurjchem-2160	20	19	)	)	PUNCT
eurjchem-2160	20	20	energies	energy	NOUN
eurjchem-2160	20	21	have	have	AUX
eurjchem-2160	20	22	been	be	AUX
eurjchem-2160	20	23	studied	study	VERB
eurjchem-2160	20	24	by	by	ADP
eurjchem-2160	20	25	dft	dft	PROPN
eurjchem-2160	20	26	/	/	SYM
eurjchem-2160	20	27	b3lyp	b3lyp	PROPN
eurjchem-2160	20	28	approach	approach	NOUN
eurjchem-2160	20	29	.	.	PUNCT
eurjchem-2160	21	1	the	the	DET
eurjchem-2160	21	2	mep	mep	PROPN
eurjchem-2160	21	3	imparted	impart	VERB
eurjchem-2160	21	4	the	the	DET
eurjchem-2160	21	5	detailed	detailed	ADJ
eurjchem-2160	21	6	information	information	NOUN
eurjchem-2160	21	7	regarding	regard	VERB
eurjchem-2160	21	8	electronegative	electronegative	ADJ
eurjchem-2160	21	9	and	and	CCONJ
eurjchem-2160	21	10	electropositive	electropositive	ADJ
eurjchem-2160	21	11	regions	region	NOUN
eurjchem-2160	21	12	across	across	ADP
eurjchem-2160	21	13	the	the	DET
eurjchem-2160	21	14	molecule	molecule	NOUN
eurjchem-2160	21	15	.	.	PUNCT
eurjchem-2160	22	1	the	the	DET
eurjchem-2160	22	2	homolumo	homolumo	ADJ
eurjchem-2160	22	3	energy	energy	NOUN
eurjchem-2160	22	4	gap	gap	NOUN
eurjchem-2160	22	5	as	as	ADV
eurjchem-2160	22	6	high	high	ADJ
eurjchem-2160	22	7	as	as	SCONJ
eurjchem-2160	22	8	5.3601	5.3601	NUM
eurjchem-2160	22	9	ev	ev	NOUN
eurjchem-2160	22	10	was	be	AUX
eurjchem-2160	22	11	found	find	VERB
eurjchem-2160	22	12	to	to	PART
eurjchem-2160	22	13	be	be	AUX
eurjchem-2160	22	14	responsible	responsible	ADJ
eurjchem-2160	22	15	for	for	ADP
eurjchem-2160	22	16	the	the	DET
eurjchem-2160	22	17	high	high	ADJ
eurjchem-2160	22	18	kinetic	kinetic	ADJ
eurjchem-2160	22	19	stability	stability	NOUN
eurjchem-2160	22	20	of	of	ADP
eurjchem-2160	22	21	the	the	DET
eurjchem-2160	22	22	2ppt	2ppt	PROPN
eurjchem-2160	22	23	.	.	PUNCT
eurjchem-2160	22	24	n	n	CCONJ
eurjchem-2160	22	25	-	-	PUNCT
eurjchem-2160	22	26	arylsydnone	arylsydnone	NOUN
eurjchem-2160	22	27	1,2,4	1,2,4	NOUN
eurjchem-2160	22	28	-	-	PUNCT
eurjchem-2160	22	29	triazolone	triazolone	NOUN
eurjchem-2160	22	30	x	x	NOUN
eurjchem-2160	22	31	-	-	NOUN
eurjchem-2160	22	32	ray	ray	NOUN
eurjchem-2160	22	33	diffraction	diffraction	NOUN
eurjchem-2160	22	34	density	density	NOUN
eurjchem-2160	22	35	functional	functional	ADJ
eurjchem-2160	22	36	theory	theory	NOUN
eurjchem-2160	22	37	hirshfeld	hirshfeld	VERB
eurjchem-2160	22	38	surface	surface	NOUN
eurjchem-2160	22	39	analysis	analysis	NOUN
eurjchem-2160	22	40	molecular	molecular	ADJ
eurjchem-2160	22	41	electrostatic	electrostatic	ADJ
eurjchem-2160	22	42	potential	potential	ADJ
eurjchem-2160	22	43	map	map	NOUN
eurjchem-2160	22	44	cite	cite	VERB
eurjchem-2160	22	45	this	this	PRON
eurjchem-2160	22	46	:	:	PUNCT
eurjchem-2160	22	47	eur	eur	PROPN
eurjchem-2160	22	48	.	.	PUNCT
eurjchem-2160	23	1	j.	j.	PROPN
eurjchem-2160	23	2	chem	chem	PROPN
eurjchem-2160	23	3	.	.	PUNCT
eurjchem-2160	24	1	2021	2021	NUM
eurjchem-2160	24	2	,	,	PUNCT
eurjchem-2160	24	3	12(4	12(4	NUM
eurjchem-2160	24	4	)	)	PUNCT
eurjchem-2160	24	5	,	,	PUNCT
eurjchem-2160	24	6	459	459	NUM
eurjchem-2160	24	7	-	-	SYM
eurjchem-2160	24	8	468	468	NUM
eurjchem-2160	24	9	journal	journal	NOUN
eurjchem-2160	24	10	website	website	NOUN
eurjchem-2160	24	11	:	:	PUNCT
eurjchem-2160	24	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2160	24	13	1	1	X
eurjchem-2160	24	14	.	.	X
eurjchem-2160	25	1	introduction	introduction	NOUN
eurjchem-2160	25	2	organic	organic	ADJ
eurjchem-2160	25	3	scaffolds	scaffold	NOUN
eurjchem-2160	25	4	containing	contain	VERB
eurjchem-2160	25	5	1,2,4	1,2,4	NUM
eurjchem-2160	25	6	-	-	PUNCT
eurjchem-2160	25	7	triazole	triazole	NOUN
eurjchem-2160	25	8	moiety	moiety	NOUN
eurjchem-2160	25	9	have	have	AUX
eurjchem-2160	25	10	been	be	AUX
eurjchem-2160	25	11	investigated	investigate	VERB
eurjchem-2160	25	12	for	for	ADP
eurjchem-2160	25	13	their	their	PRON
eurjchem-2160	25	14	outstanding	outstanding	ADJ
eurjchem-2160	25	15	activities	activity	NOUN
eurjchem-2160	25	16	such	such	ADJ
eurjchem-2160	25	17	as	as	ADP
eurjchem-2160	25	18	antihypertensive	antihypertensive	ADJ
eurjchem-2160	25	19	,	,	PUNCT
eurjchem-2160	25	20	antiviral	antiviral	ADJ
eurjchem-2160	25	21	,	,	PUNCT
eurjchem-2160	25	22	and	and	CCONJ
eurjchem-2160	25	23	anticancer	anticancer	NOUN
eurjchem-2160	25	24	,	,	PUNCT
eurjchem-2160	25	25	etc	etc	X
eurjchem-2160	25	26	.	.	X
eurjchem-2160	25	27	and	and	CCONJ
eurjchem-2160	25	28	hence	hence	ADV
eurjchem-2160	25	29	,	,	PUNCT
eurjchem-2160	25	30	they	they	PRON
eurjchem-2160	25	31	have	have	AUX
eurjchem-2160	25	32	established	establish	VERB
eurjchem-2160	25	33	themselves	themselves	PRON
eurjchem-2160	25	34	as	as	ADP
eurjchem-2160	25	35	important	important	ADJ
eurjchem-2160	25	36	pharmacophores	pharmacophore	NOUN
eurjchem-2160	25	37	[	[	X
eurjchem-2160	25	38	15	15	NUM
eurjchem-2160	25	39	]	]	PUNCT
eurjchem-2160	25	40	.	.	PUNCT
eurjchem-2160	26	1	in	in	ADP
eurjchem-2160	26	2	this	this	DET
eurjchem-2160	26	3	study	study	NOUN
eurjchem-2160	26	4	,	,	PUNCT
eurjchem-2160	26	5	we	we	PRON
eurjchem-2160	26	6	have	have	AUX
eurjchem-2160	26	7	synthesized	synthesize	VERB
eurjchem-2160	26	8	a	a	DET
eurjchem-2160	26	9	1,2,4	1,2,4	NUM
eurjchem-2160	26	10	-	-	PUNCT
eurjchem-2160	26	11	triazole	triazole	NOUN
eurjchem-2160	26	12	containing	contain	VERB
eurjchem-2160	26	13	molecule	molecule	NOUN
eurjchem-2160	26	14	linked	link	VERB
eurjchem-2160	26	15	with	with	ADP
eurjchem-2160	26	16	ethynyl	ethynyl	NOUN
eurjchem-2160	26	17	end	end	NOUN
eurjchem-2160	26	18	(	(	PUNCT
eurjchem-2160	26	19	2ppt	2ppt	NUM
eurjchem-2160	26	20	)	)	PUNCT
eurjchem-2160	26	21	,	,	PUNCT
eurjchem-2160	26	22	which	which	PRON
eurjchem-2160	26	23	is	be	AUX
eurjchem-2160	26	24	a	a	DET
eurjchem-2160	26	25	possible	possible	ADJ
eurjchem-2160	26	26	synthon	synthon	ADJ
eurjchem-2160	26	27	for	for	ADP
eurjchem-2160	26	28	carrying	carry	VERB
eurjchem-2160	26	29	out	out	ADP
eurjchem-2160	26	30	interesting	interesting	ADJ
eurjchem-2160	26	31	cycloaddition	cycloaddition	NOUN
eurjchem-2160	26	32	reactions	reaction	NOUN
eurjchem-2160	26	33	[	[	X
eurjchem-2160	26	34	69	69	NUM
eurjchem-2160	26	35	]	]	PUNCT
eurjchem-2160	26	36	.	.	PUNCT
eurjchem-2160	27	1	single	single	ADJ
eurjchem-2160	27	2	-	-	PUNCT
eurjchem-2160	27	3	crystal	crystal	NOUN
eurjchem-2160	27	4	x	x	ADJ
eurjchem-2160	27	5	-	-	NOUN
eurjchem-2160	27	6	ray	ray	NOUN
eurjchem-2160	27	7	crystallography	crystallography	NOUN
eurjchem-2160	27	8	(	(	PUNCT
eurjchem-2160	27	9	xrd	xrd	NOUN
eurjchem-2160	27	10	)	)	PUNCT
eurjchem-2160	27	11	remains	remain	VERB
eurjchem-2160	27	12	the	the	DET
eurjchem-2160	27	13	most	most	ADV
eurjchem-2160	27	14	important	important	ADJ
eurjchem-2160	27	15	approach	approach	NOUN
eurjchem-2160	27	16	for	for	ADP
eurjchem-2160	27	17	generating	generate	VERB
eurjchem-2160	27	18	the	the	DET
eurjchem-2160	27	19	high	high	ADJ
eurjchem-2160	27	20	-	-	PUNCT
eurjchem-2160	27	21	resolution	resolution	NOUN
eurjchem-2160	27	22	3d	3d	NUM
eurjchem-2160	27	23	structural	structural	ADJ
eurjchem-2160	27	24	information	information	NOUN
eurjchem-2160	27	25	for	for	ADP
eurjchem-2160	27	26	small	small	ADJ
eurjchem-2160	27	27	as	as	ADV
eurjchem-2160	27	28	well	well	ADV
eurjchem-2160	27	29	as	as	ADP
eurjchem-2160	27	30	biomacromolecules	biomacromolecule	NOUN
eurjchem-2160	27	31	,	,	PUNCT
eurjchem-2160	27	32	independent	independent	ADJ
eurjchem-2160	27	33	of	of	ADP
eurjchem-2160	27	34	their	their	PRON
eurjchem-2160	27	35	size	size	NOUN
eurjchem-2160	27	36	.	.	PUNCT
eurjchem-2160	28	1	it	it	PRON
eurjchem-2160	28	2	is	be	AUX
eurjchem-2160	28	3	a	a	DET
eurjchem-2160	28	4	non	non	ADJ
eurjchem-2160	28	5	-	-	ADJ
eurjchem-2160	28	6	destructive	destructive	ADJ
eurjchem-2160	28	7	analytical	analytical	ADJ
eurjchem-2160	28	8	tool	tool	NOUN
eurjchem-2160	28	9	that	that	PRON
eurjchem-2160	28	10	can	can	AUX
eurjchem-2160	28	11	afford	afford	VERB
eurjchem-2160	28	12	comprehensive	comprehensive	ADJ
eurjchem-2160	28	13	data	datum	NOUN
eurjchem-2160	28	14	regarding	regard	VERB
eurjchem-2160	28	15	the	the	DET
eurjchem-2160	28	16	internal	internal	ADJ
eurjchem-2160	28	17	crystal	crystal	NOUN
eurjchem-2160	28	18	-	-	PUNCT
eurjchem-2160	28	19	lattice	lattice	NOUN
eurjchem-2160	28	20	of	of	ADP
eurjchem-2160	28	21	a	a	DET
eurjchem-2160	28	22	crystalline	crystalline	NOUN
eurjchem-2160	28	23	matter	matter	NOUN
eurjchem-2160	28	24	.	.	PUNCT
eurjchem-2160	29	1	it	it	PRON
eurjchem-2160	29	2	can	can	AUX
eurjchem-2160	29	3	decipher	decipher	VERB
eurjchem-2160	29	4	critical	critical	ADJ
eurjchem-2160	29	5	crystal	crystal	NOUN
eurjchem-2160	29	6	related	relate	VERB
eurjchem-2160	29	7	information	information	NOUN
eurjchem-2160	29	8	,	,	PUNCT
eurjchem-2160	29	9	viz	viz	PROPN
eurjchem-2160	29	10	.	.	PROPN
eurjchem-2160	29	11	,	,	PUNCT
eurjchem-2160	29	12	unit	unit	NOUN
eurjchem-2160	29	13	cell	cell	NOUN
eurjchem-2160	29	14	dimensions	dimension	NOUN
eurjchem-2160	29	15	,	,	PUNCT
eurjchem-2160	29	16	bond	bond	NOUN
eurjchem-2160	29	17	lengths	length	NOUN
eurjchem-2160	29	18	,	,	PUNCT
eurjchem-2160	29	19	bond	bond	NOUN
eurjchem-2160	29	20	angles	angle	NOUN
eurjchem-2160	29	21	and	and	CCONJ
eurjchem-2160	29	22	site	site	NOUN
eurjchem-2160	29	23	-	-	PUNCT
eurjchem-2160	29	24	ordering	ordering	NOUN
eurjchem-2160	29	25	,	,	PUNCT
eurjchem-2160	29	26	etc	etc	X
eurjchem-2160	29	27	.	.	X
eurjchem-2160	30	1	in	in	ADP
eurjchem-2160	30	2	recent	recent	ADJ
eurjchem-2160	30	3	days	day	NOUN
eurjchem-2160	30	4	,	,	PUNCT
eurjchem-2160	30	5	the	the	DET
eurjchem-2160	30	6	physical	physical	ADJ
eurjchem-2160	30	7	features	feature	NOUN
eurjchem-2160	30	8	of	of	ADP
eurjchem-2160	30	9	pharmacologically	pharmacologically	ADV
eurjchem-2160	30	10	important	important	ADJ
eurjchem-2160	30	11	organic	organic	ADJ
eurjchem-2160	30	12	molecules	molecule	NOUN
eurjchem-2160	30	13	can	can	AUX
eurjchem-2160	30	14	be	be	AUX
eurjchem-2160	30	15	predicted	predict	VERB
eurjchem-2160	30	16	by	by	ADP
eurjchem-2160	30	17	various	various	ADJ
eurjchem-2160	30	18	advanced	advanced	ADJ
eurjchem-2160	30	19	computational	computational	ADJ
eurjchem-2160	30	20	techniques	technique	NOUN
eurjchem-2160	30	21	[	[	X
eurjchem-2160	30	22	10,11	10,11	NOUN
eurjchem-2160	30	23	]	]	X
eurjchem-2160	30	24	.	.	PUNCT
eurjchem-2160	31	1	for	for	ADP
eurjchem-2160	31	2	example	example	NOUN
eurjchem-2160	31	3	,	,	PUNCT
eurjchem-2160	31	4	density	density	NOUN
eurjchem-2160	31	5	functional	functional	ADJ
eurjchem-2160	31	6	theory	theory	NOUN
eurjchem-2160	31	7	is	be	AUX
eurjchem-2160	31	8	a	a	DET
eurjchem-2160	31	9	quantum	quantum	ADJ
eurjchem-2160	31	10	-	-	ADJ
eurjchem-2160	31	11	mechanical	mechanical	ADJ
eurjchem-2160	31	12	method	method	NOUN
eurjchem-2160	31	13	used	use	VERB
eurjchem-2160	31	14	to	to	PART
eurjchem-2160	31	15	calculate	calculate	VERB
eurjchem-2160	31	16	the	the	DET
eurjchem-2160	31	17	electronic	electronic	ADJ
eurjchem-2160	31	18	structure	structure	NOUN
eurjchem-2160	31	19	of	of	ADP
eurjchem-2160	31	20	atoms	atom	NOUN
eurjchem-2160	31	21	,	,	PUNCT
eurjchem-2160	31	22	molecules	molecule	NOUN
eurjchem-2160	31	23	and	and	CCONJ
eurjchem-2160	31	24	solids	solid	NOUN
eurjchem-2160	31	25	in	in	ADP
eurjchem-2160	31	26	chemistry	chemistry	NOUN
eurjchem-2160	31	27	and	and	CCONJ
eurjchem-2160	31	28	physics	physics	NOUN
eurjchem-2160	31	29	.	.	PUNCT
eurjchem-2160	32	1	density	density	NOUN
eurjchem-2160	32	2	functional	functional	ADJ
eurjchem-2160	32	3	theory	theory	NOUN
eurjchem-2160	32	4	(	(	PUNCT
eurjchem-2160	32	5	dft	dft	NOUN
eurjchem-2160	32	6	)	)	PUNCT
eurjchem-2160	32	7	has	have	AUX
eurjchem-2160	32	8	succeeded	succeed	VERB
eurjchem-2160	32	9	to	to	PART
eurjchem-2160	32	10	grab	grab	VERB
eurjchem-2160	32	11	the	the	DET
eurjchem-2160	32	12	attention	attention	NOUN
eurjchem-2160	32	13	of	of	ADP
eurjchem-2160	32	14	the	the	DET
eurjchem-2160	32	15	researchers	researcher	NOUN
eurjchem-2160	32	16	all	all	ADV
eurjchem-2160	32	17	over	over	ADP
eurjchem-2160	32	18	the	the	DET
eurjchem-2160	32	19	world	world	NOUN
eurjchem-2160	32	20	for	for	ADP
eurjchem-2160	32	21	theoretical	theoretical	ADJ
eurjchem-2160	32	22	modelling	modelling	NOUN
eurjchem-2160	32	23	.	.	PUNCT
eurjchem-2160	33	1	it	it	PRON
eurjchem-2160	33	2	has	have	VERB
eurjchem-2160	33	3	a	a	DET
eurjchem-2160	33	4	broad	broad	ADJ
eurjchem-2160	33	5	spectrum	spectrum	NOUN
eurjchem-2160	33	6	of	of	ADP
eurjchem-2160	33	7	applications	application	NOUN
eurjchem-2160	33	8	in	in	ADP
eurjchem-2160	33	9	chemical	chemical	NOUN
eurjchem-2160	33	10	and	and	CCONJ
eurjchem-2160	33	11	material	material	NOUN
eurjchem-2160	33	12	sciences	science	NOUN
eurjchem-2160	33	13	for	for	ADP
eurjchem-2160	33	14	the	the	DET
eurjchem-2160	33	15	interpretation	interpretation	NOUN
eurjchem-2160	33	16	and	and	CCONJ
eurjchem-2160	33	17	prediction	prediction	NOUN
eurjchem-2160	33	18	of	of	ADP
eurjchem-2160	33	19	molecular	molecular	ADJ
eurjchem-2160	33	20	geometry	geometry	NOUN
eurjchem-2160	33	21	,	,	PUNCT
eurjchem-2160	33	22	spectroscopic	spectroscopic	ADJ
eurjchem-2160	33	23	and	and	CCONJ
eurjchem-2160	33	24	other	other	ADJ
eurjchem-2160	33	25	characteristic	characteristic	ADJ
eurjchem-2160	33	26	molecular	molecular	ADJ
eurjchem-2160	33	27	properties	property	NOUN
eurjchem-2160	33	28	and	and	CCONJ
eurjchem-2160	33	29	thereby	thereby	ADV
eurjchem-2160	33	30	accompanyments	accompanyment	VERB
eurjchem-2160	33	31	the	the	DET
eurjchem-2160	33	32	experimental	experimental	ADJ
eurjchem-2160	33	33	results	result	NOUN
eurjchem-2160	33	34	.	.	PUNCT
eurjchem-2160	34	1	abstract	abstract	ADJ
eurjchem-2160	34	2	research	research	NOUN
eurjchem-2160	34	3	article	article	NOUN
eurjchem-2160	34	4	keywords	keyword	VERB
eurjchem-2160	34	5	https://dx.doi.org/10.5155/eurjchem.12.4.459-468.2160	https://dx.doi.org/10.5155/eurjchem.12.4.459-468.2160	PROPN
eurjchem-2160	34	6	https://www.eurjchem.com/	https://www.eurjchem.com/	VERB
eurjchem-2160	34	7	https://dx.doi.org/10.5155/eurjchem.12.4.459-468.2160	https://dx.doi.org/10.5155/eurjchem.12.4.459-468.2160	PROPN
eurjchem-2160	34	8	mailto:shilpasomagond@gmail.com	mailto:shilpasomagond@gmail.com	PROPN
eurjchem-2160	35	1	mailto:ahmedrazamavazzan804@gmail.com	mailto:ahmedrazamavazzan804@gmail.com	PROPN
eurjchem-2160	35	2	mailto:surifm444@gmail.com	mailto:surifm444@gmail.com	X
eurjchem-2160	35	3	mailto:nesaragiaravind@gmail.com	mailto:nesaragiaravind@gmail.com	X
eurjchem-2160	35	4	mailto:kamchem9@gmail.com	mailto:kamchem9@gmail.com	X
eurjchem-2160	36	1	mailto:subramanyaphy@gmai.com	mailto:subramanyaphy@gmai.com	X
eurjchem-2160	36	2	mailto:him_lax3@yahoo.com	mailto:him_lax3@yahoo.com	X
eurjchem-2160	36	3	mailto:madan.mx@gmail.com	mailto:madan.mx@gmail.com	PROPN
eurjchem-2160	36	4	mailto:jprasad2003@gmail.com	mailto:jprasad2003@gmail.com	PROPN
eurjchem-2160	36	5	mailto:ravichem@kud.aco.in	mailto:ravichem@kud.aco.in	NOUN
eurjchem-2160	36	6	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2160	36	7	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.12.4.459-468.2160&domain=pdf&date_stamp=2021-12-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.12.4.459-468.2160&domain=pdf&date_stamp=2021-12-31	NOUN
eurjchem-2160	36	8	460	460	NUM
eurjchem-2160	36	9	somagond	somagond	NOUN
eurjchem-2160	36	10	et	et	PROPN
eurjchem-2160	36	11	al	al	PROPN
eurjchem-2160	36	12	.	.	PUNCT
eurjchem-2160	36	13	/	/	SYM
eurjchem-2160	36	14	european	european	PROPN
eurjchem-2160	36	15	journal	journal	PROPN
eurjchem-2160	36	16	of	of	ADP
eurjchem-2160	36	17	chemistry	chemistry	NOUN
eurjchem-2160	36	18	12	12	NUM
eurjchem-2160	36	19	(	(	PUNCT
eurjchem-2160	36	20	4	4	NUM
eurjchem-2160	36	21	)	)	PUNCT
eurjchem-2160	36	22	(	(	PUNCT
eurjchem-2160	36	23	2021	2021	NUM
eurjchem-2160	36	24	)	)	PUNCT
eurjchem-2160	36	25	459	459	NUM
eurjchem-2160	36	26	-	-	SYM
eurjchem-2160	36	27	468	468	NUM
eurjchem-2160	36	28	2021	2021	NUM
eurjchem-2160	36	29	–	–	PUNCT
eurjchem-2160	36	30	european	european	ADJ
eurjchem-2160	36	31	journal	journal	NOUN
eurjchem-2160	36	32	of	of	ADP
eurjchem-2160	36	33	chemistry	chemistry	NOUN
eurjchem-2160	36	34	–	–	PUNCT
eurjchem-2160	36	35	cc	cc	NOUN
eurjchem-2160	36	36	by	by	ADP
eurjchem-2160	36	37	nc	nc	PROPN
eurjchem-2160	36	38	–	–	PUNCT
eurjchem-2160	36	39	doi	doi	NOUN
eurjchem-2160	36	40	:	:	PUNCT
eurjchem-2160	36	41	10.5155	10.5155	NUM
eurjchem-2160	36	42	/	/	SYM
eurjchem-2160	36	43	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	36	44	-	-	SYM
eurjchem-2160	36	45	468.2160	468.2160	NUM
eurjchem-2160	36	46	scheme	scheme	NOUN
eurjchem-2160	36	47	1	1	NUM
eurjchem-2160	36	48	nobel	nobel	PROPN
eurjchem-2160	36	49	prize	prize	PROPN
eurjchem-2160	36	50	for	for	ADP
eurjchem-2160	36	51	the	the	DET
eurjchem-2160	36	52	development	development	NOUN
eurjchem-2160	36	53	of	of	ADP
eurjchem-2160	36	54	dft	dft	PROPN
eurjchem-2160	36	55	in	in	ADP
eurjchem-2160	36	56	the	the	DET
eurjchem-2160	36	57	year	year	NOUN
eurjchem-2160	36	58	1998	1998	NUM
eurjchem-2160	36	59	evidences	evidence	VERB
eurjchem-2160	36	60	its	its	PRON
eurjchem-2160	36	61	enormous	enormous	ADJ
eurjchem-2160	36	62	importance	importance	NOUN
eurjchem-2160	36	63	in	in	ADP
eurjchem-2160	36	64	both	both	CCONJ
eurjchem-2160	36	65	the	the	DET
eurjchem-2160	36	66	physics	physics	NOUN
eurjchem-2160	36	67	and	and	CCONJ
eurjchem-2160	36	68	chemistry	chemistry	NOUN
eurjchem-2160	37	1	[	[	X
eurjchem-2160	37	2	12	12	NUM
eurjchem-2160	37	3	-	-	SYM
eurjchem-2160	37	4	14	14	NUM
eurjchem-2160	37	5	]	]	PUNCT
eurjchem-2160	37	6	.	.	PUNCT
eurjchem-2160	38	1	we	we	PRON
eurjchem-2160	38	2	had	have	AUX
eurjchem-2160	38	3	earlier	early	ADV
eurjchem-2160	38	4	reported	report	VERB
eurjchem-2160	38	5	the	the	DET
eurjchem-2160	38	6	synthesis	synthesis	NOUN
eurjchem-2160	38	7	of	of	ADP
eurjchem-2160	38	8	2-(4	2-(4	NOUN
eurjchem-2160	38	9	-	-	PUNCT
eurjchem-2160	38	10	methoxy	methoxy	ADJ
eurjchem-2160	38	11	phenyl)-4-{[2'-(1h	phenyl)-4-{[2'-(1h	NOUN
eurjchem-2160	38	12	-	-	PUNCT
eurjchem-2160	38	13	tetrazol-5	tetrazol-5	NUM
eurjchem-2160	38	14	-	-	PUNCT
eurjchem-2160	38	15	yl)biphenyl-4	yl)biphenyl-4	PROPN
eurjchem-2160	38	16	-	-	PUNCT
eurjchem-2160	38	17	yl]methyl}-2	yl]methyl}-2	ADJ
eurjchem-2160	38	18	,	,	PUNCT
eurjchem-2160	38	19	4	4	NUM
eurjchem-2160	38	20	-	-	PUNCT
eurjchem-2160	38	21	di	di	NOUN
eurjchem-2160	38	22	hydro-3h-1	hydro-3h-1	NOUN
eurjchem-2160	38	23	,	,	PUNCT
eurjchem-2160	38	24	2	2	NUM
eurjchem-2160	38	25	,	,	PUNCT
eurjchem-2160	38	26	4	4	NUM
eurjchem-2160	38	27	-	-	PUNCT
eurjchem-2160	38	28	triazol-3	triazol-3	NUM
eurjchem-2160	38	29	-	-	PUNCT
eurjchem-2160	38	30	one	one	NUM
eurjchem-2160	38	31	and	and	CCONJ
eurjchem-2160	38	32	the	the	DET
eurjchem-2160	38	33	xrd	xrd	NOUN
eurjchem-2160	38	34	,	,	PUNCT
eurjchem-2160	38	35	hirshfeld	hirshfeld	PROPN
eurjchem-2160	38	36	surface	surface	NOUN
eurjchem-2160	38	37	analyses	analysis	NOUN
eurjchem-2160	38	38	and	and	CCONJ
eurjchem-2160	38	39	corroborated	corroborate	VERB
eurjchem-2160	38	40	the	the	DET
eurjchem-2160	38	41	same	same	ADJ
eurjchem-2160	38	42	with	with	ADP
eurjchem-2160	38	43	the	the	DET
eurjchem-2160	38	44	help	help	NOUN
eurjchem-2160	38	45	dft	dft	VERB
eurjchem-2160	38	46	studies	study	NOUN
eurjchem-2160	38	47	[	[	X
eurjchem-2160	38	48	15	15	NUM
eurjchem-2160	38	49	]	]	PUNCT
eurjchem-2160	38	50	.	.	PUNCT
eurjchem-2160	39	1	in	in	ADP
eurjchem-2160	39	2	the	the	DET
eurjchem-2160	39	3	present	present	ADJ
eurjchem-2160	39	4	study	study	NOUN
eurjchem-2160	39	5	,	,	PUNCT
eurjchem-2160	39	6	x	x	ADJ
eurjchem-2160	39	7	-	-	NOUN
eurjchem-2160	39	8	ray	ray	NOUN
eurjchem-2160	39	9	diffraction	diffraction	NOUN
eurjchem-2160	39	10	analysis	analysis	NOUN
eurjchem-2160	39	11	of	of	ADP
eurjchem-2160	39	12	the	the	DET
eurjchem-2160	39	13	2phenyl-4-(prop-2	2phenyl-4-(prop-2	NUM
eurjchem-2160	39	14	-	-	PUNCT
eurjchem-2160	39	15	yn-1	yn-1	NOUN
eurjchem-2160	39	16	-	-	PUNCT
eurjchem-2160	39	17	yl)-2,4	yl)-2,4	NOUN
eurjchem-2160	39	18	-	-	PUNCT
eurjchem-2160	39	19	dihydro-3h-1,2,4	dihydro-3h-1,2,4	NOUN
eurjchem-2160	39	20	-	-	PUNCT
eurjchem-2160	39	21	triazol-3	triazol-3	NUM
eurjchem-2160	39	22	-	-	PUNCT
eurjchem-2160	39	23	one	one	NUM
eurjchem-2160	39	24	(	(	PUNCT
eurjchem-2160	39	25	2ppt	2ppt	NUM
eurjchem-2160	39	26	)	)	PUNCT
eurjchem-2160	39	27	in	in	ADP
eurjchem-2160	39	28	order	order	NOUN
eurjchem-2160	39	29	to	to	PART
eurjchem-2160	39	30	obtain	obtain	VERB
eurjchem-2160	39	31	crystal	crystal	NOUN
eurjchem-2160	39	32	structure	structure	NOUN
eurjchem-2160	39	33	as	as	ADV
eurjchem-2160	39	34	well	well	ADV
eurjchem-2160	39	35	as	as	ADP
eurjchem-2160	39	36	geometrical	geometrical	ADJ
eurjchem-2160	39	37	parameters	parameter	NOUN
eurjchem-2160	39	38	is	be	AUX
eurjchem-2160	39	39	reported	report	VERB
eurjchem-2160	39	40	.	.	PUNCT
eurjchem-2160	40	1	further	far	ADV
eurjchem-2160	40	2	,	,	PUNCT
eurjchem-2160	40	3	xrd	xrd	NOUN
eurjchem-2160	40	4	analysis	analysis	NOUN
eurjchem-2160	40	5	found	find	VERB
eurjchem-2160	40	6	beneficial	beneficial	ADJ
eurjchem-2160	40	7	in	in	ADP
eurjchem-2160	40	8	determining	determine	VERB
eurjchem-2160	40	9	the	the	DET
eurjchem-2160	40	10	intermolecular	intermolecular	ADJ
eurjchem-2160	40	11	and	and	CCONJ
eurjchem-2160	40	12	intramolecular	intramolecular	ADJ
eurjchem-2160	40	13	hydrogen	hydrogen	NOUN
eurjchem-2160	40	14	bonding	bonding	NOUN
eurjchem-2160	40	15	in	in	ADP
eurjchem-2160	40	16	2ppt	2ppt	NUM
eurjchem-2160	40	17	.	.	PUNCT
eurjchem-2160	41	1	in	in	ADP
eurjchem-2160	41	2	addition	addition	NOUN
eurjchem-2160	41	3	,	,	PUNCT
eurjchem-2160	41	4	the	the	DET
eurjchem-2160	41	5	synthesized	synthesize	VERB
eurjchem-2160	41	6	2ppt	2ppt	NUM
eurjchem-2160	41	7	molecule	molecule	NOUN
eurjchem-2160	41	8	was	be	AUX
eurjchem-2160	41	9	well	well	ADV
eurjchem-2160	41	10	characterized	characterize	VERB
eurjchem-2160	41	11	by	by	ADP
eurjchem-2160	41	12	ft	ft	PROPN
eurjchem-2160	41	13	-	-	PUNCT
eurjchem-2160	41	14	ir	ir	PROPN
eurjchem-2160	41	15	,	,	PUNCT
eurjchem-2160	41	16	1h	1h	NUM
eurjchem-2160	41	17	and	and	CCONJ
eurjchem-2160	41	18	13c	13c	NOUN
eurjchem-2160	41	19	nmr	nmr	NOUN
eurjchem-2160	41	20	spectroscopic	spectroscopic	NOUN
eurjchem-2160	41	21	techniques	technique	NOUN
eurjchem-2160	41	22	.	.	PUNCT
eurjchem-2160	42	1	this	this	PRON
eurjchem-2160	42	2	is	be	AUX
eurjchem-2160	42	3	an	an	DET
eurjchem-2160	42	4	interesting	interesting	ADJ
eurjchem-2160	42	5	molecule	molecule	NOUN
eurjchem-2160	42	6	since	since	SCONJ
eurjchem-2160	42	7	it	it	PRON
eurjchem-2160	42	8	is	be	AUX
eurjchem-2160	42	9	a	a	DET
eurjchem-2160	42	10	potential	potential	ADJ
eurjchem-2160	42	11	starting	starting	NOUN
eurjchem-2160	42	12	material	material	NOUN
eurjchem-2160	42	13	for	for	AUX
eurjchem-2160	42	14	click	click	VERB
eurjchem-2160	42	15	chemistry	chemistry	NOUN
eurjchem-2160	42	16	[	[	X
eurjchem-2160	42	17	10	10	NUM
eurjchem-2160	42	18	-	-	SYM
eurjchem-2160	42	19	14	14	NUM
eurjchem-2160	42	20	]	]	PUNCT
eurjchem-2160	42	21	.	.	PUNCT
eurjchem-2160	43	1	there	there	PRON
eurjchem-2160	43	2	is	be	VERB
eurjchem-2160	43	3	a	a	DET
eurjchem-2160	43	4	presence	presence	NOUN
eurjchem-2160	43	5	of	of	ADP
eurjchem-2160	43	6	c≡c	c≡c	PROPN
eurjchem-2160	43	7	-	-	PUNCT
eurjchem-2160	43	8	h	h	PROPN
eurjchem-2160	43	9	group	group	NOUN
eurjchem-2160	43	10	in	in	ADP
eurjchem-2160	43	11	this	this	DET
eurjchem-2160	43	12	molecule	molecule	NOUN
eurjchem-2160	43	13	2ppt	2ppt	NUM
eurjchem-2160	43	14	and	and	CCONJ
eurjchem-2160	43	15	this	this	DET
eurjchem-2160	43	16	proton	proton	NOUN
eurjchem-2160	43	17	is	be	AUX
eurjchem-2160	43	18	present	present	ADJ
eurjchem-2160	43	19	in	in	ADP
eurjchem-2160	43	20	the	the	DET
eurjchem-2160	43	21	shielded	shielded	ADJ
eurjchem-2160	43	22	region	region	NOUN
eurjchem-2160	43	23	in	in	ADP
eurjchem-2160	43	24	the	the	DET
eurjchem-2160	43	25	anisotropic	anisotropic	NOUN
eurjchem-2160	43	26	magnetic	magnetic	ADJ
eurjchem-2160	43	27	field	field	NOUN
eurjchem-2160	43	28	created	create	VERB
eurjchem-2160	43	29	by	by	ADP
eurjchem-2160	43	30	triple	triple	ADJ
eurjchem-2160	43	31	bond	bond	NOUN
eurjchem-2160	43	32	.	.	PUNCT
eurjchem-2160	44	1	therefore	therefore	ADV
eurjchem-2160	44	2	,	,	PUNCT
eurjchem-2160	44	3	the	the	DET
eurjchem-2160	44	4	chemical	chemical	NOUN
eurjchem-2160	44	5	shift	shift	NOUN
eurjchem-2160	44	6	values	value	NOUN
eurjchem-2160	44	7	for	for	ADP
eurjchem-2160	44	8	this	this	DET
eurjchem-2160	44	9	proton	proton	NOUN
eurjchem-2160	44	10	will	will	AUX
eurjchem-2160	44	11	be	be	AUX
eurjchem-2160	44	12	lower	low	ADJ
eurjchem-2160	44	13	(	(	PUNCT
eurjchem-2160	44	14	up	up	ADJ
eurjchem-2160	44	15	field	field	NOUN
eurjchem-2160	44	16	shift	shift	NOUN
eurjchem-2160	44	17	)	)	PUNCT
eurjchem-2160	44	18	.	.	PUNCT
eurjchem-2160	45	1	the	the	DET
eurjchem-2160	45	2	analysis	analysis	NOUN
eurjchem-2160	45	3	of	of	ADP
eurjchem-2160	45	4	experimental	experimental	ADJ
eurjchem-2160	45	5	as	as	ADV
eurjchem-2160	45	6	well	well	ADV
eurjchem-2160	45	7	as	as	ADP
eurjchem-2160	45	8	theoretical	theoretical	ADJ
eurjchem-2160	45	9	chemical	chemical	NOUN
eurjchem-2160	45	10	shift	shift	NOUN
eurjchem-2160	45	11	(	(	PUNCT
eurjchem-2160	45	12	δ	δ	NOUN
eurjchem-2160	45	13	)	)	PUNCT
eurjchem-2160	45	14	values	value	NOUN
eurjchem-2160	45	15	will	will	AUX
eurjchem-2160	45	16	be	be	AUX
eurjchem-2160	45	17	interesting	interesting	ADJ
eurjchem-2160	45	18	for	for	ADP
eurjchem-2160	45	19	such	such	ADJ
eurjchem-2160	45	20	novel	novel	ADJ
eurjchem-2160	45	21	molecules	molecule	NOUN
eurjchem-2160	45	22	.	.	PUNCT
eurjchem-2160	46	1	in	in	ADP
eurjchem-2160	46	2	this	this	DET
eurjchem-2160	46	3	way	way	NOUN
eurjchem-2160	46	4	,	,	PUNCT
eurjchem-2160	46	5	the	the	DET
eurjchem-2160	46	6	experimental	experimental	ADJ
eurjchem-2160	46	7	chemical	chemical	NOUN
eurjchem-2160	46	8	shift	shift	NOUN
eurjchem-2160	46	9	values	value	NOUN
eurjchem-2160	46	10	of	of	ADP
eurjchem-2160	46	11	this	this	DET
eurjchem-2160	46	12	proton	proton	NOUN
eurjchem-2160	46	13	(	(	PUNCT
eurjchem-2160	46	14	1h	1h	NUM
eurjchem-2160	46	15	nmr	nmr	NOUN
eurjchem-2160	46	16	)	)	PUNCT
eurjchem-2160	46	17	,	,	PUNCT
eurjchem-2160	46	18	and	and	CCONJ
eurjchem-2160	46	19	that	that	PRON
eurjchem-2160	46	20	of	of	ADP
eurjchem-2160	46	21	c≡c	c≡c	PROPN
eurjchem-2160	46	22	(	(	PUNCT
eurjchem-2160	46	23	13c	13c	NOUN
eurjchem-2160	46	24	nmr	nmr	NOUN
eurjchem-2160	46	25	)	)	PUNCT
eurjchem-2160	46	26	can	can	AUX
eurjchem-2160	46	27	be	be	AUX
eurjchem-2160	46	28	compared	compare	VERB
eurjchem-2160	46	29	with	with	ADP
eurjchem-2160	46	30	the	the	DET
eurjchem-2160	46	31	theoretical	theoretical	ADJ
eurjchem-2160	46	32	chemical	chemical	NOUN
eurjchem-2160	46	33	shift	shift	NOUN
eurjchem-2160	46	34	values	value	NOUN
eurjchem-2160	46	35	obtained	obtain	VERB
eurjchem-2160	46	36	from	from	ADP
eurjchem-2160	46	37	dft	dft	PROPN
eurjchem-2160	46	38	studies	study	NOUN
eurjchem-2160	46	39	.	.	PUNCT
eurjchem-2160	47	1	in	in	ADP
eurjchem-2160	47	2	order	order	NOUN
eurjchem-2160	47	3	to	to	PART
eurjchem-2160	47	4	explain	explain	VERB
eurjchem-2160	47	5	hydrogen	hydrogen	NOUN
eurjchem-2160	47	6	bonding	bonding	NOUN
eurjchem-2160	47	7	,	,	PUNCT
eurjchem-2160	47	8	chemical	chemical	NOUN
eurjchem-2160	47	9	reactivity	reactivity	NOUN
eurjchem-2160	47	10	,	,	PUNCT
eurjchem-2160	47	11	dipole	dipole	NOUN
eurjchem-2160	47	12	moment	moment	NOUN
eurjchem-2160	47	13	,	,	PUNCT
eurjchem-2160	47	14	detection	detection	NOUN
eurjchem-2160	47	15	of	of	ADP
eurjchem-2160	47	16	partial	partial	ADJ
eurjchem-2160	47	17	positive	positive	ADJ
eurjchem-2160	47	18	,	,	PUNCT
eurjchem-2160	47	19	and	and	CCONJ
eurjchem-2160	47	20	negative	negative	ADJ
eurjchem-2160	47	21	charges	charge	NOUN
eurjchem-2160	47	22	over	over	ADP
eurjchem-2160	47	23	the	the	DET
eurjchem-2160	47	24	atoms	atom	NOUN
eurjchem-2160	47	25	,	,	PUNCT
eurjchem-2160	47	26	and	and	CCONJ
eurjchem-2160	47	27	electronegativity	electronegativity	NOUN
eurjchem-2160	47	28	,	,	PUNCT
eurjchem-2160	47	29	molecular	molecular	ADJ
eurjchem-2160	47	30	electrostatic	electrostatic	ADJ
eurjchem-2160	47	31	potential	potential	ADJ
eurjchem-2160	47	32	map	map	NOUN
eurjchem-2160	47	33	is	be	AUX
eurjchem-2160	47	34	believed	believe	VERB
eurjchem-2160	47	35	to	to	PART
eurjchem-2160	47	36	be	be	AUX
eurjchem-2160	47	37	very	very	ADV
eurjchem-2160	47	38	salutary	salutary	ADJ
eurjchem-2160	47	39	.	.	PUNCT
eurjchem-2160	48	1	this	this	DET
eurjchem-2160	48	2	mep	mep	PROPN
eurjchem-2160	48	3	mapping	mapping	NOUN
eurjchem-2160	48	4	was	be	AUX
eurjchem-2160	48	5	carried	carry	VERB
eurjchem-2160	48	6	out	out	ADP
eurjchem-2160	48	7	for	for	ADP
eurjchem-2160	48	8	the	the	DET
eurjchem-2160	48	9	title	title	NOUN
eurjchem-2160	48	10	compound	compound	NOUN
eurjchem-2160	48	11	2ppt	2ppt	NUM
eurjchem-2160	48	12	applying	apply	VERB
eurjchem-2160	48	13	dft	dft	NOUN
eurjchem-2160	48	14	studies	study	NOUN
eurjchem-2160	48	15	.	.	PUNCT
eurjchem-2160	49	1	2	2	X
eurjchem-2160	49	2	.	.	X
eurjchem-2160	49	3	experimental	experimental	ADJ
eurjchem-2160	49	4	2.1	2.1	NUM
eurjchem-2160	49	5	.	.	PUNCT
eurjchem-2160	49	6	materials	material	NOUN
eurjchem-2160	49	7	the	the	DET
eurjchem-2160	49	8	starting	start	VERB
eurjchem-2160	49	9	materials	material	NOUN
eurjchem-2160	49	10	and	and	CCONJ
eurjchem-2160	49	11	solvents	solvent	NOUN
eurjchem-2160	49	12	used	use	VERB
eurjchem-2160	49	13	in	in	ADP
eurjchem-2160	49	14	the	the	DET
eurjchem-2160	49	15	present	present	ADJ
eurjchem-2160	49	16	work	work	NOUN
eurjchem-2160	49	17	have	have	AUX
eurjchem-2160	49	18	been	be	AUX
eurjchem-2160	49	19	purchased	purchase	VERB
eurjchem-2160	49	20	commercially	commercially	ADV
eurjchem-2160	49	21	.	.	PUNCT
eurjchem-2160	50	1	the	the	DET
eurjchem-2160	50	2	reactions	reaction	NOUN
eurjchem-2160	50	3	according	accord	VERB
eurjchem-2160	50	4	to	to	ADP
eurjchem-2160	50	5	scheme	scheme	NOUN
eurjchem-2160	50	6	1	1	NUM
eurjchem-2160	50	7	[	[	X
eurjchem-2160	50	8	4,5	4,5	NUM
eurjchem-2160	50	9	]	]	PUNCT
eurjchem-2160	50	10	were	be	AUX
eurjchem-2160	50	11	monitored	monitor	VERB
eurjchem-2160	50	12	by	by	ADP
eurjchem-2160	50	13	tlc	tlc	NOUN
eurjchem-2160	50	14	plates	plate	NOUN
eurjchem-2160	50	15	procured	procure	VERB
eurjchem-2160	50	16	from	from	ADP
eurjchem-2160	50	17	sigma	sigma	PROPN
eurjchem-2160	50	18	-	-	PUNCT
eurjchem-2160	50	19	aldrich	aldrich	NOUN
eurjchem-2160	50	20	.	.	PUNCT
eurjchem-2160	51	1	melting	melting	NOUN
eurjchem-2160	51	2	point	point	NOUN
eurjchem-2160	51	3	of	of	ADP
eurjchem-2160	51	4	the	the	DET
eurjchem-2160	51	5	title	title	NOUN
eurjchem-2160	51	6	compound	compound	NOUN
eurjchem-2160	51	7	2ppt	2ppt	NUM
eurjchem-2160	51	8	has	have	AUX
eurjchem-2160	51	9	been	be	AUX
eurjchem-2160	51	10	recorded	record	VERB
eurjchem-2160	51	11	on	on	ADP
eurjchem-2160	51	12	electric	electric	ADJ
eurjchem-2160	51	13	melting	melting	NOUN
eurjchem-2160	51	14	point	point	NOUN
eurjchem-2160	51	15	apparatus	apparatus	NOUN
eurjchem-2160	51	16	and	and	CCONJ
eurjchem-2160	51	17	uncorrected	uncorrecte	VERB
eurjchem-2160	51	18	.	.	PUNCT
eurjchem-2160	52	1	the	the	DET
eurjchem-2160	52	2	ft	ft	PROPN
eurjchem-2160	52	3	-	-	PUNCT
eurjchem-2160	52	4	it	it	PRON
eurjchem-2160	52	5	spectra	spectra	ADJ
eurjchem-2160	52	6	(	(	PUNCT
eurjchem-2160	52	7	kbr	kbr	PROPN
eurjchem-2160	52	8	)	)	PUNCT
eurjchem-2160	52	9	were	be	AUX
eurjchem-2160	52	10	recorded	record	VERB
eurjchem-2160	52	11	in	in	ADP
eurjchem-2160	52	12	the	the	DET
eurjchem-2160	52	13	region	region	NOUN
eurjchem-2160	52	14	4000	4000	NUM
eurjchem-2160	52	15	-	-	SYM
eurjchem-2160	52	16	500	500	NUM
eurjchem-2160	52	17	cm-1	cm-1	VERB
eurjchem-2160	52	18	on	on	ADP
eurjchem-2160	52	19	a	a	DET
eurjchem-2160	52	20	nicolet	nicolet	PROPN
eurjchem-2160	52	21	170	170	NUM
eurjchem-2160	52	22	sx	sx	PROPN
eurjchem-2160	52	23	ft	ft	PROPN
eurjchem-2160	52	24	-	-	PUNCT
eurjchem-2160	52	25	ir	ir	PROPN
eurjchem-2160	52	26	spectrometer	spectrometer	NOUN
eurjchem-2160	52	27	.	.	PUNCT
eurjchem-2160	53	1	1h	1h	NUM
eurjchem-2160	53	2	nmr	nmr	NOUN
eurjchem-2160	53	3	(	(	PUNCT
eurjchem-2160	53	4	400	400	NUM
eurjchem-2160	53	5	mhz	mhz	NOUN
eurjchem-2160	53	6	)	)	PUNCT
eurjchem-2160	53	7	and	and	CCONJ
eurjchem-2160	53	8	13c	13c	NOUN
eurjchem-2160	53	9	nmr	nmr	NOUN
eurjchem-2160	53	10	(	(	PUNCT
eurjchem-2160	53	11	100	100	NUM
eurjchem-2160	53	12	mhz	mhz	NOUN
eurjchem-2160	53	13	)	)	PUNCT
eurjchem-2160	53	14	spectra	spectra	NOUN
eurjchem-2160	53	15	were	be	AUX
eurjchem-2160	53	16	recorded	record	VERB
eurjchem-2160	53	17	by	by	ADP
eurjchem-2160	53	18	jeol	jeol	PROPN
eurjchem-2160	53	19	-	-	PUNCT
eurjchem-2160	53	20	ft	ft	NOUN
eurjchem-2160	53	21	-	-	PUNCT
eurjchem-2160	53	22	nmr	nmr	NOUN
eurjchem-2160	53	23	spectrometer	spectrometer	NOUN
eurjchem-2160	53	24	using	use	VERB
eurjchem-2160	53	25	dmso	dmso	NOUN
eurjchem-2160	53	26	-	-	PUNCT
eurjchem-2160	53	27	d6	d6	NOUN
eurjchem-2160	53	28	as	as	ADP
eurjchem-2160	53	29	solvent	solvent	ADJ
eurjchem-2160	53	30	and	and	CCONJ
eurjchem-2160	53	31	tetramethylsilane	tetramethylsilane	PROPN
eurjchem-2160	53	32	(	(	PUNCT
eurjchem-2160	53	33	tms	tms	PROPN
eurjchem-2160	53	34	)	)	PUNCT
eurjchem-2160	53	35	as	as	ADP
eurjchem-2160	53	36	an	an	DET
eurjchem-2160	53	37	internal	internal	ADJ
eurjchem-2160	53	38	reference	reference	NOUN
eurjchem-2160	53	39	.	.	PUNCT
eurjchem-2160	54	1	mass	mass	ADJ
eurjchem-2160	54	2	spectrometry	spectrometry	NOUN
eurjchem-2160	54	3	was	be	AUX
eurjchem-2160	54	4	carried	carry	VERB
eurjchem-2160	54	5	out	out	ADP
eurjchem-2160	54	6	using	use	VERB
eurjchem-2160	54	7	lc	lc	PROPN
eurjchem-2160	54	8	/	/	SYM
eurjchem-2160	54	9	ms	ms	NOUN
eurjchem-2160	54	10	(	(	PUNCT
eurjchem-2160	54	11	synapt	synapt	PROPN
eurjchem-2160	54	12	g2	g2	PROPN
eurjchem-2160	54	13	hdms	hdms	ADJ
eurjchem-2160	54	14	acquity	acquity	NOUN
eurjchem-2160	54	15	uplc	uplc	ADJ
eurjchem-2160	54	16	)	)	PUNCT
eurjchem-2160	54	17	.	.	PUNCT
eurjchem-2160	55	1	2.2	2.2	NUM
eurjchem-2160	55	2	.	.	PUNCT
eurjchem-2160	55	3	synthesis	synthesis	NOUN
eurjchem-2160	55	4	2.2.1	2.2.1	NUM
eurjchem-2160	55	5	.	.	PUNCT
eurjchem-2160	55	6	synthesis	synthesis	NOUN
eurjchem-2160	55	7	of	of	ADP
eurjchem-2160	55	8	3-(phenyl)-5	3-(phenyl)-5	NOUN
eurjchem-2160	55	9	-	-	PUNCT
eurjchem-2160	55	10	methyl-1,3,4	methyl-1,3,4	NOUN
eurjchem-2160	55	11	-	-	PUNCT
eurjchem-2160	55	12	oxadiazol2(3h)-one	oxadiazol2(3h)-one	NOUN
eurjchem-2160	55	13	(	(	PUNCT
eurjchem-2160	55	14	2	2	NUM
eurjchem-2160	55	15	)	)	PUNCT
eurjchem-2160	55	16	a	a	DET
eurjchem-2160	55	17	round	round	ADJ
eurjchem-2160	55	18	bottom	bottom	ADJ
eurjchem-2160	55	19	flask	flask	NOUN
eurjchem-2160	55	20	was	be	AUX
eurjchem-2160	55	21	charged	charge	VERB
eurjchem-2160	55	22	with	with	ADP
eurjchem-2160	55	23	n	n	X
eurjchem-2160	55	24	-	-	PUNCT
eurjchem-2160	55	25	phenylsydnone	phenylsydnone	NOUN
eurjchem-2160	55	26	(	(	PUNCT
eurjchem-2160	55	27	1	1	NUM
eurjchem-2160	55	28	,	,	PUNCT
eurjchem-2160	55	29	0.010	0.010	NUM
eurjchem-2160	55	30	mol	mol	NOUN
eurjchem-2160	55	31	)	)	PUNCT
eurjchem-2160	55	32	in	in	ADP
eurjchem-2160	55	33	acetic	acetic	ADJ
eurjchem-2160	55	34	anhydride	anhydride	NOUN
eurjchem-2160	55	35	(	(	PUNCT
eurjchem-2160	55	36	5.00	5.00	NUM
eurjchem-2160	55	37	ml	ml	NOUN
eurjchem-2160	55	38	)	)	PUNCT
eurjchem-2160	55	39	to	to	PART
eurjchem-2160	55	40	which	which	DET
eurjchem-2160	55	41	bromine	bromine	NOUN
eurjchem-2160	55	42	(	(	PUNCT
eurjchem-2160	55	43	0.011	0.011	NUM
eurjchem-2160	55	44	mol	mol	NOUN
eurjchem-2160	55	45	)	)	PUNCT
eurjchem-2160	55	46	in	in	ADP
eurjchem-2160	55	47	acetic	acetic	ADJ
eurjchem-2160	55	48	anhydride	anhydride	NOUN
eurjchem-2160	55	49	(	(	PUNCT
eurjchem-2160	55	50	5.00	5.00	NUM
eurjchem-2160	55	51	ml	ml	NOUN
eurjchem-2160	55	52	)	)	PUNCT
eurjchem-2160	55	53	was	be	AUX
eurjchem-2160	55	54	added	add	VERB
eurjchem-2160	55	55	drop	drop	NOUN
eurjchem-2160	55	56	-	-	PUNCT
eurjchem-2160	55	57	wise	wise	ADJ
eurjchem-2160	55	58	with	with	ADP
eurjchem-2160	55	59	constant	constant	ADJ
eurjchem-2160	55	60	stirring	stirring	NOUN
eurjchem-2160	55	61	for	for	ADP
eurjchem-2160	55	62	45	45	NUM
eurjchem-2160	55	63	min	min	NOUN
eurjchem-2160	55	64	at	at	ADP
eurjchem-2160	55	65	0	0	NUM
eurjchem-2160	55	66	-	-	SYM
eurjchem-2160	55	67	5	5	NUM
eurjchem-2160	55	68	°	°	NOUN
eurjchem-2160	55	69	c	c	NOUN
eurjchem-2160	55	70	.	.	PUNCT
eurjchem-2160	56	1	after	after	SCONJ
eurjchem-2160	56	2	the	the	DET
eurjchem-2160	56	3	addition	addition	NOUN
eurjchem-2160	56	4	was	be	AUX
eurjchem-2160	56	5	completed	complete	VERB
eurjchem-2160	56	6	,	,	PUNCT
eurjchem-2160	56	7	the	the	DET
eurjchem-2160	56	8	solution	solution	NOUN
eurjchem-2160	56	9	was	be	AUX
eurjchem-2160	56	10	heated	heat	VERB
eurjchem-2160	56	11	on	on	ADP
eurjchem-2160	56	12	water	water	NOUN
eurjchem-2160	56	13	bath	bath	NOUN
eurjchem-2160	56	14	at	at	ADP
eurjchem-2160	56	15	70	70	NUM
eurjchem-2160	56	16	-	-	SYM
eurjchem-2160	56	17	80	80	NUM
eurjchem-2160	56	18	°	°	NUM
eurjchem-2160	56	19	c	c	NOUN
eurjchem-2160	56	20	until	until	SCONJ
eurjchem-2160	56	21	the	the	DET
eurjchem-2160	56	22	evolution	evolution	NOUN
eurjchem-2160	56	23	of	of	ADP
eurjchem-2160	56	24	co2	co2	NOUN
eurjchem-2160	56	25	ceased	cease	VERB
eurjchem-2160	56	26	.	.	PUNCT
eurjchem-2160	57	1	the	the	DET
eurjchem-2160	57	2	solution	solution	NOUN
eurjchem-2160	57	3	was	be	AUX
eurjchem-2160	57	4	quenched	quench	VERB
eurjchem-2160	57	5	with	with	ADP
eurjchem-2160	57	6	crushed	crush	VERB
eurjchem-2160	57	7	ice	ice	NOUN
eurjchem-2160	57	8	to	to	PART
eurjchem-2160	57	9	get	get	VERB
eurjchem-2160	57	10	the	the	DET
eurjchem-2160	57	11	crude	crude	ADJ
eurjchem-2160	57	12	product	product	NOUN
eurjchem-2160	57	13	after	after	ADP
eurjchem-2160	57	14	attaining	attain	VERB
eurjchem-2160	57	15	room	room	NOUN
eurjchem-2160	57	16	temperature	temperature	NOUN
eurjchem-2160	57	17	[	[	X
eurjchem-2160	57	18	16	16	NUM
eurjchem-2160	57	19	]	]	PUNCT
eurjchem-2160	57	20	.	.	PUNCT
eurjchem-2160	58	1	the	the	DET
eurjchem-2160	58	2	crude	crude	ADJ
eurjchem-2160	58	3	product	product	NOUN
eurjchem-2160	58	4	2	2	NUM
eurjchem-2160	58	5	obtained	obtain	VERB
eurjchem-2160	58	6	was	be	AUX
eurjchem-2160	58	7	filtered	filter	VERB
eurjchem-2160	58	8	and	and	CCONJ
eurjchem-2160	58	9	washed	wash	VERB
eurjchem-2160	58	10	with	with	ADP
eurjchem-2160	58	11	hexane	hexane	NOUN
eurjchem-2160	58	12	.	.	PUNCT
eurjchem-2160	59	1	2.2.2	2.2.2	NUM
eurjchem-2160	59	2	.	.	X
eurjchem-2160	60	1	synthesis	synthesis	NOUN
eurjchem-2160	60	2	of	of	ADP
eurjchem-2160	60	3	2	2	NUM
eurjchem-2160	60	4	-	-	PUNCT
eurjchem-2160	60	5	phenyl-2h-1,2,4	phenyl-2h-1,2,4	NOUN
eurjchem-2160	60	6	-	-	PUNCT
eurjchem-2160	60	7	triazol-3(4h)-one	triazol-3(4h)-one	NOUN
eurjchem-2160	60	8	(	(	PUNCT
eurjchem-2160	60	9	3	3	NUM
eurjchem-2160	60	10	)	)	PUNCT
eurjchem-2160	60	11	the	the	DET
eurjchem-2160	60	12	compound	compound	NOUN
eurjchem-2160	60	13	2	2	NUM
eurjchem-2160	60	14	(	(	PUNCT
eurjchem-2160	60	15	0.010	0.010	NUM
eurjchem-2160	60	16	mol	mol	NOUN
eurjchem-2160	60	17	)	)	PUNCT
eurjchem-2160	60	18	in	in	ADP
eurjchem-2160	60	19	formamide	formamide	ADV
eurjchem-2160	60	20	(	(	PUNCT
eurjchem-2160	60	21	10.00	10.00	NUM
eurjchem-2160	60	22	ml	ml	NOUN
eurjchem-2160	60	23	)	)	PUNCT
eurjchem-2160	60	24	was	be	AUX
eurjchem-2160	60	25	refluxed	refluxe	VERB
eurjchem-2160	60	26	for	for	ADP
eurjchem-2160	60	27	5	5	NUM
eurjchem-2160	60	28	-	-	SYM
eurjchem-2160	60	29	6	6	NUM
eurjchem-2160	60	30	hours	hour	NOUN
eurjchem-2160	60	31	.	.	PUNCT
eurjchem-2160	61	1	completion	completion	NOUN
eurjchem-2160	61	2	of	of	ADP
eurjchem-2160	61	3	the	the	DET
eurjchem-2160	61	4	reaction	reaction	NOUN
eurjchem-2160	61	5	was	be	AUX
eurjchem-2160	61	6	monitored	monitor	VERB
eurjchem-2160	61	7	by	by	ADP
eurjchem-2160	61	8	tlc	tlc	PROPN
eurjchem-2160	61	9	.	.	PUNCT
eurjchem-2160	62	1	after	after	ADP
eurjchem-2160	62	2	the	the	DET
eurjchem-2160	62	3	completion	completion	NOUN
eurjchem-2160	62	4	,	,	PUNCT
eurjchem-2160	62	5	the	the	DET
eurjchem-2160	62	6	solution	solution	NOUN
eurjchem-2160	62	7	was	be	AUX
eurjchem-2160	62	8	poured	pour	VERB
eurjchem-2160	62	9	into	into	ADP
eurjchem-2160	62	10	ice	ice	NOUN
eurjchem-2160	62	11	cold	cold	ADJ
eurjchem-2160	62	12	water	water	NOUN
eurjchem-2160	62	13	to	to	PART
eurjchem-2160	62	14	get	get	VERB
eurjchem-2160	62	15	crude	crude	ADJ
eurjchem-2160	62	16	product	product	NOUN
eurjchem-2160	62	17	3	3	NUM
eurjchem-2160	62	18	.	.	PUNCT
eurjchem-2160	63	1	the	the	DET
eurjchem-2160	63	2	crude	crude	ADJ
eurjchem-2160	63	3	product	product	NOUN
eurjchem-2160	63	4	obtained	obtain	VERB
eurjchem-2160	63	5	was	be	AUX
eurjchem-2160	63	6	recrystallized	recrystallize	VERB
eurjchem-2160	63	7	from	from	ADP
eurjchem-2160	63	8	ethanol	ethanol	NOUN
eurjchem-2160	63	9	to	to	PART
eurjchem-2160	63	10	get	get	VERB
eurjchem-2160	63	11	yellow	yellow	ADJ
eurjchem-2160	63	12	crystals	crystal	NOUN
eurjchem-2160	63	13	of	of	ADP
eurjchem-2160	63	14	compound	compound	NOUN
eurjchem-2160	63	15	3	3	NUM
eurjchem-2160	64	1	[	[	X
eurjchem-2160	64	2	16	16	NUM
eurjchem-2160	64	3	]	]	PUNCT
eurjchem-2160	64	4	.	.	PUNCT
eurjchem-2160	65	1	2.2.3	2.2.3	NUM
eurjchem-2160	65	2	.	.	X
eurjchem-2160	66	1	synthesis	synthesis	NOUN
eurjchem-2160	66	2	of	of	ADP
eurjchem-2160	66	3	2	2	NUM
eurjchem-2160	66	4	-	-	PUNCT
eurjchem-2160	66	5	phenyl-4-(prop-2	phenyl-4-(prop-2	ADJ
eurjchem-2160	66	6	-	-	PUNCT
eurjchem-2160	66	7	ynyl)-2h-1,2,4triazol-3(4h)-one	ynyl)-2h-1,2,4triazol-3(4h)-one	NOUN
eurjchem-2160	66	8	(	(	PUNCT
eurjchem-2160	66	9	2ppt	2ppt	NUM
eurjchem-2160	66	10	)	)	PUNCT
eurjchem-2160	66	11	a	a	DET
eurjchem-2160	66	12	mixture	mixture	NOUN
eurjchem-2160	66	13	of	of	ADP
eurjchem-2160	66	14	2	2	NUM
eurjchem-2160	66	15	-	-	PUNCT
eurjchem-2160	66	16	aryl-2h-1,2,4	aryl-2h-1,2,4	NUM
eurjchem-2160	66	17	-	-	PUNCT
eurjchem-2160	66	18	triazol-3(4h)-one	triazol-3(4h)-one	NOUN
eurjchem-2160	66	19	3	3	NUM
eurjchem-2160	66	20	(	(	PUNCT
eurjchem-2160	66	21	0.020	0.020	NUM
eurjchem-2160	66	22	mol	mol	NOUN
eurjchem-2160	66	23	)	)	PUNCT
eurjchem-2160	66	24	,	,	PUNCT
eurjchem-2160	66	25	anhydrous	anhydrous	ADJ
eurjchem-2160	66	26	k2co3	k2co3	NOUN
eurjchem-2160	66	27	(	(	PUNCT
eurjchem-2160	66	28	0.025	0.025	NUM
eurjchem-2160	66	29	mol	mol	NOUN
eurjchem-2160	66	30	)	)	PUNCT
eurjchem-2160	66	31	and	and	CCONJ
eurjchem-2160	66	32	3	3	NUM
eurjchem-2160	66	33	-	-	PUNCT
eurjchem-2160	66	34	bromoprop-1	bromoprop-1	NOUN
eurjchem-2160	66	35	-	-	PUNCT
eurjchem-2160	66	36	yne	yne	NOUN
eurjchem-2160	66	37	(	(	PUNCT
eurjchem-2160	66	38	0.020	0.020	NUM
eurjchem-2160	66	39	mol	mol	NOUN
eurjchem-2160	66	40	)	)	PUNCT
eurjchem-2160	66	41	in	in	ADP
eurjchem-2160	66	42	dry	dry	ADJ
eurjchem-2160	66	43	acetone	acetone	NOUN
eurjchem-2160	66	44	(	(	PUNCT
eurjchem-2160	66	45	20	20	NUM
eurjchem-2160	66	46	ml	ml	NOUN
eurjchem-2160	66	47	)	)	PUNCT
eurjchem-2160	66	48	was	be	AUX
eurjchem-2160	66	49	stirred	stir	VERB
eurjchem-2160	66	50	at	at	ADP
eurjchem-2160	66	51	room	room	NOUN
eurjchem-2160	66	52	temperature	temperature	NOUN
eurjchem-2160	66	53	for	for	ADP
eurjchem-2160	66	54	4	4	NUM
eurjchem-2160	66	55	hrs	hrs	NOUN
eurjchem-2160	66	56	.	.	PUNCT
eurjchem-2160	67	1	after	after	ADP
eurjchem-2160	67	2	completion	completion	NOUN
eurjchem-2160	67	3	of	of	ADP
eurjchem-2160	67	4	the	the	DET
eurjchem-2160	67	5	reaction	reaction	NOUN
eurjchem-2160	67	6	,	,	PUNCT
eurjchem-2160	67	7	the	the	DET
eurjchem-2160	67	8	solvent	solvent	NOUN
eurjchem-2160	67	9	was	be	AUX
eurjchem-2160	67	10	removed	remove	VERB
eurjchem-2160	67	11	under	under	ADP
eurjchem-2160	67	12	reduced	reduce	VERB
eurjchem-2160	67	13	pressure	pressure	NOUN
eurjchem-2160	67	14	to	to	PART
eurjchem-2160	67	15	get	get	VERB
eurjchem-2160	67	16	the	the	DET
eurjchem-2160	67	17	colorless	colorless	ADJ
eurjchem-2160	67	18	crystals	crystal	NOUN
eurjchem-2160	67	19	of	of	ADP
eurjchem-2160	67	20	compound	compound	NOUN
eurjchem-2160	67	21	2ppt	2ppt	NUM
eurjchem-2160	67	22	was	be	AUX
eurjchem-2160	67	23	filtered	filter	VERB
eurjchem-2160	67	24	.	.	PUNCT
eurjchem-2160	68	1	ft	ft	X
eurjchem-2160	68	2	-	-	PUNCT
eurjchem-2160	68	3	ir	ir	PROPN
eurjchem-2160	68	4	(	(	PUNCT
eurjchem-2160	68	5	kbr	kbr	PROPN
eurjchem-2160	68	6	,	,	PUNCT
eurjchem-2160	68	7	ν	ν	PROPN
eurjchem-2160	68	8	,	,	PUNCT
eurjchem-2160	68	9	cm-1	cm-1	NUM
eurjchem-2160	68	10	):	):	PUNCT
eurjchem-2160	68	11	3295	3295	NUM
eurjchem-2160	68	12	(	(	PUNCT
eurjchem-2160	68	13	c	c	X
eurjchem-2160	68	14	-	-	PUNCT
eurjchem-2160	68	15	h	h	NOUN
eurjchem-2160	68	16	str	str	NOUN
eurjchem-2160	68	17	.	.	PUNCT
eurjchem-2160	68	18	)	)	PUNCT
eurjchem-2160	68	19	,	,	PUNCT
eurjchem-2160	68	20	3088	3088	NUM
eurjchem-2160	68	21	(	(	PUNCT
eurjchem-2160	68	22	c	c	X
eurjchem-2160	68	23	-	-	PUNCT
eurjchem-2160	68	24	h	h	NOUN
eurjchem-2160	68	25	str	str	NOUN
eurjchem-2160	68	26	.	.	PUNCT
eurjchem-2160	68	27	)	)	PUNCT
eurjchem-2160	68	28	,	,	PUNCT
eurjchem-2160	68	29	2973	2973	NUM
eurjchem-2160	68	30	(	(	PUNCT
eurjchem-2160	68	31	c	c	X
eurjchem-2160	68	32	-	-	PUNCT
eurjchem-2160	68	33	h	h	NOUN
eurjchem-2160	68	34	str	str	NOUN
eurjchem-2160	68	35	.	.	PUNCT
eurjchem-2160	68	36	)	)	PUNCT
eurjchem-2160	68	37	,	,	PUNCT
eurjchem-2160	68	38	2127	2127	NUM
eurjchem-2160	68	39	(	(	PUNCT
eurjchem-2160	68	40	c≡c	c≡c	PROPN
eurjchem-2160	68	41	str	str	PROPN
eurjchem-2160	68	42	.	.	PUNCT
eurjchem-2160	68	43	)	)	PUNCT
eurjchem-2160	68	44	,	,	PUNCT
eurjchem-2160	68	45	1698	1698	NUM
eurjchem-2160	68	46	(	(	PUNCT
eurjchem-2160	68	47	c	c	X
eurjchem-2160	68	48	=	=	NOUN
eurjchem-2160	68	49	o	o	NOUN
eurjchem-2160	68	50	str	str	NOUN
eurjchem-2160	68	51	.	.	PUNCT
eurjchem-2160	68	52	)	)	PUNCT
eurjchem-2160	68	53	,	,	PUNCT
eurjchem-2160	68	54	1599	1599	NUM
eurjchem-2160	68	55	(	(	PUNCT
eurjchem-2160	68	56	c	c	NOUN
eurjchem-2160	68	57	=	=	NOUN
eurjchem-2160	68	58	n	n	PRON
eurjchem-2160	68	59	str	str	NOUN
eurjchem-2160	68	60	.	.	PUNCT
eurjchem-2160	68	61	)	)	PUNCT
eurjchem-2160	68	62	,	,	PUNCT
eurjchem-2160	68	63	1567	1567	NUM
eurjchem-2160	68	64	(	(	PUNCT
eurjchem-2160	68	65	c	c	X
eurjchem-2160	68	66	=	=	SYM
eurjchem-2160	68	67	c	c	NOUN
eurjchem-2160	68	68	str	str	NOUN
eurjchem-2160	68	69	.	.	PUNCT
eurjchem-2160	68	70	)	)	PUNCT
eurjchem-2160	68	71	,	,	PUNCT
eurjchem-2160	68	72	1397	1397	NUM
eurjchem-2160	68	73	(	(	PUNCT
eurjchem-2160	68	74	ch2	ch2	PROPN
eurjchem-2160	68	75	bend	bend	VERB
eurjchem-2160	68	76	.	.	PUNCT
eurjchem-2160	68	77	)	)	PUNCT
eurjchem-2160	68	78	,	,	PUNCT
eurjchem-2160	68	79	978	978	NUM
eurjchem-2160	68	80	-	-	SYM
eurjchem-2160	68	81	795	795	NUM
eurjchem-2160	68	82	(	(	PUNCT
eurjchem-2160	68	83	ar	ar	NOUN
eurjchem-2160	68	84	-	-	NOUN
eurjchem-2160	68	85	h	h	NOUN
eurjchem-2160	68	86	bend	bend	NOUN
eurjchem-2160	68	87	.	.	PUNCT
eurjchem-2160	68	88	)	)	PUNCT
eurjchem-2160	68	89	.	.	PUNCT
eurjchem-2160	69	1	1h	1h	NUM
eurjchem-2160	69	2	nmr	nmr	NOUN
eurjchem-2160	69	3	(	(	PUNCT
eurjchem-2160	69	4	400	400	NUM
eurjchem-2160	69	5	mhz	mhz	NOUN
eurjchem-2160	69	6	,	,	PUNCT
eurjchem-2160	69	7	cdcl3	cdcl3	PROPN
eurjchem-2160	69	8	,	,	PUNCT
eurjchem-2160	69	9	δ	δ	PROPN
eurjchem-2160	69	10	,	,	PUNCT
eurjchem-2160	69	11	ppm	ppm	NUM
eurjchem-2160	69	12	):	):	PUNCT
eurjchem-2160	69	13	2.495	2.495	NUM
eurjchem-2160	69	14	(	(	PUNCT
eurjchem-2160	69	15	t	t	PROPN
eurjchem-2160	69	16	,	,	PUNCT
eurjchem-2160	69	17	1h	1h	NUM
eurjchem-2160	69	18	,	,	PUNCT
eurjchem-2160	69	19	ch	ch	NOUN
eurjchem-2160	69	20	)	)	PUNCT
eurjchem-2160	69	21	,	,	PUNCT
eurjchem-2160	69	22	4.477	4.477	NUM
eurjchem-2160	69	23	(	(	PUNCT
eurjchem-2160	69	24	d	d	PROPN
eurjchem-2160	69	25	,	,	PUNCT
eurjchem-2160	69	26	2h	2h	NUM
eurjchem-2160	69	27	,	,	PUNCT
eurjchem-2160	69	28	ch2	ch2	PROPN
eurjchem-2160	69	29	)	)	PUNCT
eurjchem-2160	69	30	,	,	PUNCT
eurjchem-2160	69	31	7.738	7.738	NUM
eurjchem-2160	69	32	(	(	PUNCT
eurjchem-2160	69	33	s	s	PROPN
eurjchem-2160	69	34	,	,	PUNCT
eurjchem-2160	69	35	1h	1h	NUM
eurjchem-2160	69	36	,	,	PUNCT
eurjchem-2160	69	37	ch	ch	NOUN
eurjchem-2160	69	38	,	,	PUNCT
eurjchem-2160	69	39	triazole	triazole	NOUN
eurjchem-2160	69	40	)	)	PUNCT
eurjchem-2160	69	41	,	,	PUNCT
eurjchem-2160	69	42	7.929	7.929	NUM
eurjchem-2160	69	43	(	(	PUNCT
eurjchem-2160	69	44	d	d	PROPN
eurjchem-2160	69	45	,	,	PUNCT
eurjchem-2160	69	46	2h	2h	NUM
eurjchem-2160	69	47	,	,	PUNCT
eurjchem-2160	69	48	ar	ar	NOUN
eurjchem-2160	69	49	-	-	NOUN
eurjchem-2160	69	50	h	h	NOUN
eurjchem-2160	69	51	)	)	PUNCT
eurjchem-2160	69	52	,	,	PUNCT
eurjchem-2160	69	53	7.413	7.413	NUM
eurjchem-2160	69	54	(	(	PUNCT
eurjchem-2160	69	55	t	t	PROPN
eurjchem-2160	69	56	,	,	PUNCT
eurjchem-2160	69	57	2h	2h	NUM
eurjchem-2160	69	58	,	,	PUNCT
eurjchem-2160	69	59	ar	ar	NOUN
eurjchem-2160	69	60	-	-	NOUN
eurjchem-2160	69	61	h	h	NOUN
eurjchem-2160	69	62	)	)	PUNCT
eurjchem-2160	69	63	,	,	PUNCT
eurjchem-2160	69	64	7.217	7.217	NUM
eurjchem-2160	69	65	(	(	PUNCT
eurjchem-2160	69	66	t	t	PROPN
eurjchem-2160	69	67	,	,	PUNCT
eurjchem-2160	69	68	1h	1h	NUM
eurjchem-2160	69	69	,	,	PUNCT
eurjchem-2160	69	70	ar	ar	NOUN
eurjchem-2160	69	71	-	-	NOUN
eurjchem-2160	69	72	h	h	NOUN
eurjchem-2160	69	73	)	)	PUNCT
eurjchem-2160	69	74	.	.	PUNCT
eurjchem-2160	70	1	2.3	2.3	NUM
eurjchem-2160	70	2	.	.	PUNCT
eurjchem-2160	71	1	x	x	X
eurjchem-2160	71	2	-	-	PUNCT
eurjchem-2160	71	3	ray	ray	NOUN
eurjchem-2160	71	4	data	datum	NOUN
eurjchem-2160	71	5	collection	collection	NOUN
eurjchem-2160	71	6	and	and	CCONJ
eurjchem-2160	71	7	refinement	refinement	NOUN
eurjchem-2160	71	8	a	a	DET
eurjchem-2160	71	9	single	single	ADJ
eurjchem-2160	71	10	crystal	crystal	NOUN
eurjchem-2160	71	11	of	of	ADP
eurjchem-2160	71	12	2ppt	2ppt	PROPN
eurjchem-2160	71	13	has	have	AUX
eurjchem-2160	71	14	been	be	AUX
eurjchem-2160	71	15	grown	grow	VERB
eurjchem-2160	71	16	by	by	ADP
eurjchem-2160	71	17	slow	slow	ADJ
eurjchem-2160	71	18	evaporation	evaporation	NOUN
eurjchem-2160	71	19	method	method	NOUN
eurjchem-2160	71	20	and	and	CCONJ
eurjchem-2160	71	21	a	a	DET
eurjchem-2160	71	22	crystal	crystal	NOUN
eurjchem-2160	71	23	(	(	PUNCT
eurjchem-2160	71	24	0.21×0.23×0.24	0.21×0.23×0.24	NUM
eurjchem-2160	71	25	mm	mm	NOUN
eurjchem-2160	71	26	)	)	PUNCT
eurjchem-2160	71	27	was	be	AUX
eurjchem-2160	71	28	chosen	choose	VERB
eurjchem-2160	71	29	for	for	ADP
eurjchem-2160	71	30	xrd	xrd	NOUN
eurjchem-2160	71	31	analyses	analysis	NOUN
eurjchem-2160	71	32	and	and	CCONJ
eurjchem-2160	71	33	all	all	DET
eurjchem-2160	71	34	the	the	DET
eurjchem-2160	71	35	measurements	measurement	NOUN
eurjchem-2160	71	36	were	be	AUX
eurjchem-2160	71	37	made	make	VERB
eurjchem-2160	71	38	on	on	ADP
eurjchem-2160	71	39	rigaku	rigaku	NOUN
eurjchem-2160	71	40	saturn	saturn	NOUN
eurjchem-2160	71	41	724	724	NUM
eurjchem-2160	71	42	diffractometer	diffractometer	NOUN
eurjchem-2160	71	43	using	use	VERB
eurjchem-2160	71	44	graphite	graphite	NOUN
eurjchem-2160	71	45	monochromated	monochromate	VERB
eurjchem-2160	71	46	mokα	mokα	ADJ
eurjchem-2160	71	47	radiation	radiation	NOUN
eurjchem-2160	71	48	.	.	PUNCT
eurjchem-2160	72	1	the	the	DET
eurjchem-2160	72	2	data	datum	NOUN
eurjchem-2160	72	3	were	be	AUX
eurjchem-2160	72	4	collected	collect	VERB
eurjchem-2160	72	5	at	at	ADP
eurjchem-2160	72	6	23±1	23±1	PROPN
eurjchem-2160	72	7	°	°	ADP
eurjchem-2160	72	8	c	c	NOUN
eurjchem-2160	72	9	.	.	PUNCT
eurjchem-2160	73	1	all	all	DET
eurjchem-2160	73	2	calculations	calculation	NOUN
eurjchem-2160	73	3	were	be	AUX
eurjchem-2160	73	4	performed	perform	VERB
eurjchem-2160	73	5	using	use	VERB
eurjchem-2160	73	6	the	the	DET
eurjchem-2160	73	7	crystalclear	crystalclear	NOUN
eurjchem-2160	73	8	[	[	X
eurjchem-2160	73	9	17	17	NUM
eurjchem-2160	73	10	]	]	PUNCT
eurjchem-2160	73	11	crystallographic	crystallographic	ADJ
eurjchem-2160	73	12	software	software	NOUN
eurjchem-2160	73	13	package	package	NOUN
eurjchem-2160	73	14	and	and	CCONJ
eurjchem-2160	73	15	refinement	refinement	NOUN
eurjchem-2160	73	16	was	be	AUX
eurjchem-2160	73	17	performed	perform	VERB
eurjchem-2160	73	18	by	by	ADP
eurjchem-2160	73	19	direct	direct	ADJ
eurjchem-2160	73	20	techniques	technique	NOUN
eurjchem-2160	73	21	and	and	CCONJ
eurjchem-2160	73	22	refined	refine	VERB
eurjchem-2160	73	23	by	by	ADP
eurjchem-2160	73	24	full	full	ADJ
eurjchem-2160	73	25	-	-	PUNCT
eurjchem-2160	73	26	matrix	matrix	NOUN
eurjchem-2160	73	27	least	least	ADJ
eurjchem-2160	73	28	squares	square	NOUN
eurjchem-2160	73	29	method	method	NOUN
eurjchem-2160	73	30	on	on	ADP
eurjchem-2160	73	31	f2	f2	PROPN
eurjchem-2160	73	32	using	use	VERB
eurjchem-2160	73	33	shelxs	shelxs	ADJ
eurjchem-2160	73	34	and	and	CCONJ
eurjchem-2160	73	35	shelxl	shelxl	VERB
eurjchem-2160	73	36	programs	program	NOUN
eurjchem-2160	74	1	[	[	X
eurjchem-2160	74	2	18	18	NUM
eurjchem-2160	74	3	]	]	PUNCT
eurjchem-2160	74	4	.	.	PUNCT
eurjchem-2160	75	1	all	all	DET
eurjchem-2160	75	2	non	non	ADJ
eurjchem-2160	75	3	-	-	ADJ
eurjchem-2160	75	4	hydrogen	hydrogen	ADJ
eurjchem-2160	75	5	atoms	atom	NOUN
eurjchem-2160	75	6	were	be	AUX
eurjchem-2160	75	7	revealed	reveal	VERB
eurjchem-2160	75	8	within	within	ADP
eurjchem-2160	75	9	the	the	DET
eurjchem-2160	75	10	first	first	ADJ
eurjchem-2160	75	11	difference	difference	NOUN
eurjchem-2160	75	12	fourier	fourier	NOUN
eurjchem-2160	75	13	map	map	NOUN
eurjchem-2160	75	14	itself	itself	PRON
eurjchem-2160	75	15	.	.	PUNCT
eurjchem-2160	76	1	riding	ride	VERB
eurjchem-2160	76	2	model	model	NOUN
eurjchem-2160	76	3	was	be	AUX
eurjchem-2160	76	4	used	use	VERB
eurjchem-2160	76	5	to	to	PART
eurjchem-2160	76	6	position	position	VERB
eurjchem-2160	76	7	all	all	DET
eurjchem-2160	76	8	the	the	DET
eurjchem-2160	76	9	hydrogen	hydrogen	NOUN
eurjchem-2160	76	10	atoms	atom	NOUN
eurjchem-2160	76	11	geometrically	geometrically	ADV
eurjchem-2160	76	12	.	.	PUNCT
eurjchem-2160	77	1	the	the	DET
eurjchem-2160	77	2	fourier	fourier	NOUN
eurjchem-2160	77	3	map	map	NOUN
eurjchem-2160	77	4	did	do	AUX
eurjchem-2160	77	5	not	not	PART
eurjchem-2160	77	6	show	show	VERB
eurjchem-2160	77	7	any	any	DET
eurjchem-2160	77	8	chemical	chemical	NOUN
eurjchem-2160	77	9	significance	significance	NOUN
eurjchem-2160	77	10	after	after	ADP
eurjchem-2160	77	11	ten	ten	NUM
eurjchem-2160	77	12	cycles	cycle	NOUN
eurjchem-2160	77	13	of	of	ADP
eurjchem-2160	77	14	refinement	refinement	NOUN
eurjchem-2160	77	15	.	.	PUNCT
eurjchem-2160	78	1	platon	platon	PROPN
eurjchem-2160	79	1	[	[	X
eurjchem-2160	79	2	19	19	NUM
eurjchem-2160	79	3	]	]	PUNCT
eurjchem-2160	79	4	and	and	CCONJ
eurjchem-2160	79	5	mercury	mercury	NOUN
eurjchem-2160	79	6	[	[	X
eurjchem-2160	79	7	20	20	NUM
eurjchem-2160	79	8	]	]	PUNCT
eurjchem-2160	79	9	were	be	AUX
eurjchem-2160	79	10	used	use	VERB
eurjchem-2160	79	11	for	for	ADP
eurjchem-2160	79	12	the	the	DET
eurjchem-2160	79	13	execution	execution	NOUN
eurjchem-2160	79	14	of	of	ADP
eurjchem-2160	79	15	geometrical	geometrical	ADJ
eurjchem-2160	79	16	computations	computation	NOUN
eurjchem-2160	79	17	and	and	CCONJ
eurjchem-2160	79	18	creating	create	VERB
eurjchem-2160	79	19	molecular	molecular	ADJ
eurjchem-2160	79	20	packing	packing	NOUN
eurjchem-2160	79	21	diagrams	diagram	NOUN
eurjchem-2160	79	22	,	,	PUNCT
eurjchem-2160	79	23	respectively	respectively	ADV
eurjchem-2160	79	24	.	.	PUNCT
eurjchem-2160	80	1	table	table	NOUN
eurjchem-2160	80	2	1	1	NUM
eurjchem-2160	80	3	shows	show	VERB
eurjchem-2160	80	4	the	the	DET
eurjchem-2160	80	5	crystal	crystal	NOUN
eurjchem-2160	80	6	data	datum	NOUN
eurjchem-2160	80	7	and	and	CCONJ
eurjchem-2160	80	8	structure	structure	NOUN
eurjchem-2160	80	9	refinement	refinement	NOUN
eurjchem-2160	80	10	.	.	PUNCT
eurjchem-2160	81	1	somagond	somagond	INTJ
eurjchem-2160	81	2	et	et	PROPN
eurjchem-2160	81	3	al	al	PROPN
eurjchem-2160	81	4	.	.	PUNCT
eurjchem-2160	81	5	/	/	SYM
eurjchem-2160	81	6	european	european	PROPN
eurjchem-2160	81	7	journal	journal	PROPN
eurjchem-2160	81	8	of	of	ADP
eurjchem-2160	81	9	chemistry	chemistry	NOUN
eurjchem-2160	81	10	12	12	NUM
eurjchem-2160	81	11	(	(	PUNCT
eurjchem-2160	81	12	4	4	NUM
eurjchem-2160	81	13	)	)	PUNCT
eurjchem-2160	81	14	(	(	PUNCT
eurjchem-2160	81	15	2021	2021	NUM
eurjchem-2160	81	16	)	)	PUNCT
eurjchem-2160	81	17	459	459	NUM
eurjchem-2160	81	18	-	-	SYM
eurjchem-2160	81	19	468	468	NUM
eurjchem-2160	81	20	461	461	NUM
eurjchem-2160	81	21	2021	2021	NUM
eurjchem-2160	81	22	–	–	PUNCT
eurjchem-2160	81	23	european	european	ADJ
eurjchem-2160	81	24	journal	journal	NOUN
eurjchem-2160	81	25	of	of	ADP
eurjchem-2160	81	26	chemistry	chemistry	NOUN
eurjchem-2160	81	27	–	–	PUNCT
eurjchem-2160	81	28	cc	cc	NOUN
eurjchem-2160	81	29	by	by	ADP
eurjchem-2160	81	30	nc	nc	PROPN
eurjchem-2160	81	31	–	–	PUNCT
eurjchem-2160	81	32	doi	doi	NOUN
eurjchem-2160	81	33	:	:	PUNCT
eurjchem-2160	81	34	10.5155	10.5155	NUM
eurjchem-2160	81	35	/	/	SYM
eurjchem-2160	82	1	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	82	2	-	-	SYM
eurjchem-2160	82	3	468.2160	468.2160	NUM
eurjchem-2160	82	4	table	table	NOUN
eurjchem-2160	82	5	1	1	NUM
eurjchem-2160	82	6	.	.	PUNCT
eurjchem-2160	83	1	crystal	crystal	NOUN
eurjchem-2160	83	2	data	datum	NOUN
eurjchem-2160	83	3	and	and	CCONJ
eurjchem-2160	83	4	structure	structure	NOUN
eurjchem-2160	83	5	refinement	refinement	NOUN
eurjchem-2160	83	6	details	detail	NOUN
eurjchem-2160	83	7	for	for	ADP
eurjchem-2160	83	8	the	the	DET
eurjchem-2160	83	9	title	title	NOUN
eurjchem-2160	83	10	compound	compound	NOUN
eurjchem-2160	83	11	2ppt	2ppt	NUM
eurjchem-2160	83	12	.	.	PUNCT
eurjchem-2160	84	1	empirical	empirical	ADJ
eurjchem-2160	84	2	formula	formula	NOUN
eurjchem-2160	84	3	c11h9n3o	c11h9n3o	NOUN
eurjchem-2160	84	4	formula	formula	NOUN
eurjchem-2160	84	5	weight	weight	NOUN
eurjchem-2160	84	6	199.21	199.21	NUM
eurjchem-2160	84	7	temperature	temperature	NOUN
eurjchem-2160	84	8	(	(	PUNCT
eurjchem-2160	84	9	k	k	NOUN
eurjchem-2160	84	10	)	)	PUNCT
eurjchem-2160	84	11	296.15	296.15	NUM
eurjchem-2160	84	12	crystal	crystal	NOUN
eurjchem-2160	84	13	system	system	NOUN
eurjchem-2160	84	14	monoclinic	monoclinic	ADJ
eurjchem-2160	84	15	space	space	NOUN
eurjchem-2160	84	16	group	group	NOUN
eurjchem-2160	84	17	p21	p21	PROPN
eurjchem-2160	84	18	/	/	SYM
eurjchem-2160	84	19	c	c	PROPN
eurjchem-2160	84	20	a	a	PRON
eurjchem-2160	84	21	,	,	PUNCT
eurjchem-2160	84	22	(	(	PUNCT
eurjchem-2160	84	23	å	å	NOUN
eurjchem-2160	84	24	)	)	PUNCT
eurjchem-2160	84	25	7.8975(2	7.8975(2	NUM
eurjchem-2160	84	26	)	)	PUNCT
eurjchem-2160	84	27	b	b	NOUN
eurjchem-2160	84	28	,	,	PUNCT
eurjchem-2160	84	29	(	(	PUNCT
eurjchem-2160	84	30	å	å	NOUN
eurjchem-2160	84	31	)	)	PUNCT
eurjchem-2160	84	32	11.6546(4	11.6546(4	NUM
eurjchem-2160	84	33	)	)	PUNCT
eurjchem-2160	84	34	c	c	NOUN
eurjchem-2160	84	35	,	,	PUNCT
eurjchem-2160	84	36	(	(	PUNCT
eurjchem-2160	84	37	å	å	NOUN
eurjchem-2160	84	38	)	)	PUNCT
eurjchem-2160	84	39	11.0648(3	11.0648(3	NUM
eurjchem-2160	84	40	)	)	PUNCT
eurjchem-2160	84	41	α	α	PROPN
eurjchem-2160	84	42	(	(	PUNCT
eurjchem-2160	84	43	°	°	PROPN
eurjchem-2160	84	44	)	)	PUNCT
eurjchem-2160	84	45	90	90	NUM
eurjchem-2160	84	46	β	β	X
eurjchem-2160	84	47	(	(	PUNCT
eurjchem-2160	84	48	°	°	NOUN
eurjchem-2160	84	49	)	)	PUNCT
eurjchem-2160	84	50	105.212(2	105.212(2	NUM
eurjchem-2160	84	51	)	)	PUNCT
eurjchem-2160	84	52	γ	γ	X
eurjchem-2160	84	53	(	(	PUNCT
eurjchem-2160	84	54	°	°	PROPN
eurjchem-2160	84	55	)	)	PUNCT
eurjchem-2160	84	56	90	90	NUM
eurjchem-2160	84	57	volume	volume	NOUN
eurjchem-2160	84	58	(	(	PUNCT
eurjchem-2160	84	59	å3	å3	PROPN
eurjchem-2160	84	60	)	)	PUNCT
eurjchem-2160	84	61	982.74(5	982.74(5	NUM
eurjchem-2160	84	62	)	)	PUNCT
eurjchem-2160	84	63	z	z	NOUN
eurjchem-2160	84	64	4	4	NUM
eurjchem-2160	84	65	ρcalc(g	ρcalc(g	NOUN
eurjchem-2160	84	66	/	/	SYM
eurjchem-2160	84	67	cm3	cm3	NOUN
eurjchem-2160	84	68	)	)	PUNCT
eurjchem-2160	84	69	1.346	1.346	NUM
eurjchem-2160	84	70	μ	μ	NOUN
eurjchem-2160	84	71	(	(	PUNCT
eurjchem-2160	84	72	mm-1	mm-1	PROPN
eurjchem-2160	84	73	)	)	PUNCT
eurjchem-2160	84	74	0.091	0.091	NUM
eurjchem-2160	84	75	f(000	f(000	PROPN
eurjchem-2160	84	76	)	)	PUNCT
eurjchem-2160	84	77	416.0	416.0	NUM
eurjchem-2160	84	78	crystal	crystal	NOUN
eurjchem-2160	84	79	size	size	NOUN
eurjchem-2160	84	80	(	(	PUNCT
eurjchem-2160	84	81	mm3	mm3	PROPN
eurjchem-2160	84	82	)	)	PUNCT
eurjchem-2160	84	83	0.24	0.24	NUM
eurjchem-2160	84	84	×	×	NOUN
eurjchem-2160	84	85	0.23	0.23	NUM
eurjchem-2160	84	86	×	×	NOUN
eurjchem-2160	84	87	0.21	0.21	NUM
eurjchem-2160	84	88	radiation	radiation	NOUN
eurjchem-2160	84	89	mokα	mokα	NOUN
eurjchem-2160	84	90	(	(	PUNCT
eurjchem-2160	84	91	λ	λ	X
eurjchem-2160	84	92	=	=	SYM
eurjchem-2160	84	93	0.71073	0.71073	NUM
eurjchem-2160	84	94	)	)	PUNCT
eurjchem-2160	84	95	2θ	2θ	NUM
eurjchem-2160	84	96	range	range	VERB
eurjchem-2160	84	97	for	for	ADP
eurjchem-2160	84	98	data	data	NOUN
eurjchem-2160	84	99	collection	collection	NOUN
eurjchem-2160	84	100	(	(	PUNCT
eurjchem-2160	84	101	°	°	ADP
eurjchem-2160	84	102	)	)	PUNCT
eurjchem-2160	84	103	5.174	5.174	NUM
eurjchem-2160	84	104	to	to	ADP
eurjchem-2160	84	105	64.72	64.72	NUM
eurjchem-2160	84	106	index	index	NOUN
eurjchem-2160	84	107	ranges	range	VERB
eurjchem-2160	84	108	-11	-11	PUNCT
eurjchem-2160	84	109	≤	≤	NUM
eurjchem-2160	84	110	h	h	NOUN
eurjchem-2160	84	111	≤	≤	NOUN
eurjchem-2160	84	112	11	11	NUM
eurjchem-2160	84	113	,	,	PUNCT
eurjchem-2160	84	114	-14	-14	PUNCT
eurjchem-2160	84	115	≤	≤	NUM
eurjchem-2160	84	116	k	k	X
eurjchem-2160	84	117	≤	≤	NUM
eurjchem-2160	84	118	17	17	NUM
eurjchem-2160	84	119	,	,	PUNCT
eurjchem-2160	84	120	-16	-16	PUNCT
eurjchem-2160	84	121	≤	≤	NUM
eurjchem-2160	85	1	l	l	NOUN
eurjchem-2160	85	2	≤	≤	NUM
eurjchem-2160	85	3	16	16	NUM
eurjchem-2160	85	4	reflections	reflection	NOUN
eurjchem-2160	85	5	collected	collect	VERB
eurjchem-2160	85	6	13460	13460	NUM
eurjchem-2160	85	7	independent	independent	ADJ
eurjchem-2160	85	8	reflections	reflection	NOUN
eurjchem-2160	85	9	3477	3477	NUM
eurjchem-2160	86	1	[	[	X
eurjchem-2160	86	2	rint	rint	X
eurjchem-2160	86	3	=	=	SYM
eurjchem-2160	86	4	0.0314	0.0314	NUM
eurjchem-2160	86	5	,	,	PUNCT
eurjchem-2160	86	6	rsigma	rsigma	ADJ
eurjchem-2160	86	7	=	=	SYM
eurjchem-2160	86	8	0.0298	0.0298	NUM
eurjchem-2160	86	9	]	]	X
eurjchem-2160	86	10	data	data	NOUN
eurjchem-2160	86	11	/	/	SYM
eurjchem-2160	86	12	restraints	restraint	NOUN
eurjchem-2160	86	13	/	/	SYM
eurjchem-2160	86	14	parameters	parameter	NOUN
eurjchem-2160	86	15	3477/0/136	3477/0/136	NUM
eurjchem-2160	86	16	goodness	goodness	NOUN
eurjchem-2160	86	17	-	-	PUNCT
eurjchem-2160	86	18	of	of	ADP
eurjchem-2160	86	19	-	-	PUNCT
eurjchem-2160	86	20	fit	fit	NOUN
eurjchem-2160	86	21	on	on	ADP
eurjchem-2160	86	22	f2	f2	PROPN
eurjchem-2160	86	23	1.031	1.031	NUM
eurjchem-2160	86	24	final	final	ADJ
eurjchem-2160	86	25	r	r	NOUN
eurjchem-2160	86	26	indexes	index	NOUN
eurjchem-2160	86	27	[	[	X
eurjchem-2160	86	28	i≥2σ	i≥2σ	X
eurjchem-2160	86	29	(	(	PUNCT
eurjchem-2160	86	30	i	i	NOUN
eurjchem-2160	86	31	)	)	PUNCT
eurjchem-2160	86	32	]	]	PUNCT
eurjchem-2160	87	1	r1	r1	PROPN
eurjchem-2160	87	2	=	=	SYM
eurjchem-2160	87	3	0.0470	0.0470	NUM
eurjchem-2160	87	4	,	,	PUNCT
eurjchem-2160	87	5	wr2	wr2	PROPN
eurjchem-2160	87	6	=	=	NOUN
eurjchem-2160	87	7	0.1213	0.1213	NUM
eurjchem-2160	87	8	final	final	ADJ
eurjchem-2160	87	9	r	r	NOUN
eurjchem-2160	87	10	indexes	index	NOUN
eurjchem-2160	87	11	[	[	X
eurjchem-2160	87	12	all	all	DET
eurjchem-2160	87	13	data	datum	NOUN
eurjchem-2160	87	14	]	]	PUNCT
eurjchem-2160	87	15	r1	r1	NOUN
eurjchem-2160	87	16	=	=	SYM
eurjchem-2160	87	17	0.0716	0.0716	NUM
eurjchem-2160	87	18	,	,	PUNCT
eurjchem-2160	87	19	wr2	wr2	PROPN
eurjchem-2160	87	20	=	=	PROPN
eurjchem-2160	87	21	0.1368	0.1368	NUM
eurjchem-2160	87	22	largest	large	ADJ
eurjchem-2160	87	23	diff	diff	NOUN
eurjchem-2160	87	24	.	.	PUNCT
eurjchem-2160	87	25	peak	peak	PROPN
eurjchem-2160	87	26	/	/	SYM
eurjchem-2160	87	27	hole	hole	NOUN
eurjchem-2160	87	28	(	(	PUNCT
eurjchem-2160	87	29	e.å-3	e.å-3	PROPN
eurjchem-2160	87	30	)	)	PUNCT
eurjchem-2160	87	31	0.18/-0.21	0.18/-0.21	NUM
eurjchem-2160	87	32	figure	figure	NOUN
eurjchem-2160	87	33	1	1	NUM
eurjchem-2160	87	34	.	.	PUNCT
eurjchem-2160	87	35	molecular	molecular	ADJ
eurjchem-2160	87	36	structure	structure	NOUN
eurjchem-2160	87	37	of	of	ADP
eurjchem-2160	87	38	the	the	DET
eurjchem-2160	87	39	2ppt	2ppt	PROPN
eurjchem-2160	87	40	showing	show	VERB
eurjchem-2160	87	41	the	the	DET
eurjchem-2160	87	42	atomic	atomic	ADJ
eurjchem-2160	87	43	numbering	numbering	NOUN
eurjchem-2160	87	44	system	system	NOUN
eurjchem-2160	87	45	.	.	PUNCT
eurjchem-2160	88	1	figure	figure	NOUN
eurjchem-2160	88	2	1	1	NUM
eurjchem-2160	88	3	represents	represent	VERB
eurjchem-2160	88	4	the	the	DET
eurjchem-2160	88	5	oak	oak	PROPN
eurjchem-2160	88	6	ridge	ridge	NOUN
eurjchem-2160	88	7	thermal	thermal	ADJ
eurjchem-2160	88	8	-	-	PUNCT
eurjchem-2160	88	9	ellipsoid	ellipsoid	NOUN
eurjchem-2160	88	10	plot	plot	NOUN
eurjchem-2160	88	11	program	program	NOUN
eurjchem-2160	88	12	(	(	PUNCT
eurjchem-2160	88	13	ortep	ortep	NOUN
eurjchem-2160	88	14	)	)	PUNCT
eurjchem-2160	88	15	of	of	ADP
eurjchem-2160	88	16	the	the	DET
eurjchem-2160	88	17	molecule	molecule	NOUN
eurjchem-2160	88	18	drawn	draw	VERB
eurjchem-2160	88	19	at	at	ADP
eurjchem-2160	88	20	50	50	NUM
eurjchem-2160	88	21	%	%	NOUN
eurjchem-2160	88	22	probability	probability	NOUN
eurjchem-2160	88	23	[	[	X
eurjchem-2160	88	24	20	20	NUM
eurjchem-2160	88	25	]	]	PUNCT
eurjchem-2160	88	26	.	.	PUNCT
eurjchem-2160	89	1	2.4	2.4	NUM
eurjchem-2160	89	2	.	.	PUNCT
eurjchem-2160	90	1	computational	computational	ADJ
eurjchem-2160	90	2	methods	method	NOUN
eurjchem-2160	90	3	all	all	DET
eurjchem-2160	90	4	the	the	DET
eurjchem-2160	90	5	computations	computation	NOUN
eurjchem-2160	90	6	were	be	AUX
eurjchem-2160	90	7	accomplished	accomplish	VERB
eurjchem-2160	90	8	on	on	ADP
eurjchem-2160	90	9	becke	becke	NOUN
eurjchem-2160	90	10	’s	’s	PART
eurjchem-2160	90	11	three	three	NUM
eurjchem-2160	90	12	parameter	parameter	NOUN
eurjchem-2160	90	13	hybrid	hybrid	ADJ
eurjchem-2160	90	14	functional	functional	ADJ
eurjchem-2160	90	15	using	use	VERB
eurjchem-2160	90	16	the	the	DET
eurjchem-2160	90	17	lyp	lyp	PROPN
eurjchem-2160	90	18	correlation	correlation	NOUN
eurjchem-2160	90	19	functional	functional	ADJ
eurjchem-2160	90	20	(	(	PUNCT
eurjchem-2160	90	21	b3lyp	b3lyp	X
eurjchem-2160	90	22	)	)	PUNCT
eurjchem-2160	91	1	[	[	X
eurjchem-2160	91	2	21,22	21,22	X
eurjchem-2160	91	3	]	]	X
eurjchem-2160	91	4	.	.	PUNCT
eurjchem-2160	92	1	the	the	DET
eurjchem-2160	92	2	vibrational	vibrational	ADJ
eurjchem-2160	92	3	frequencies	frequency	NOUN
eurjchem-2160	92	4	were	be	AUX
eurjchem-2160	92	5	scaled	scale	VERB
eurjchem-2160	92	6	down	down	ADP
eurjchem-2160	92	7	by	by	ADP
eurjchem-2160	92	8	0.9679	0.9679	NUM
eurjchem-2160	92	9	scaling	scaling	NOUN
eurjchem-2160	92	10	factor	factor	NOUN
eurjchem-2160	92	11	.	.	PUNCT
eurjchem-2160	93	1	all	all	DET
eurjchem-2160	93	2	computational	computational	ADJ
eurjchem-2160	93	3	work	work	NOUN
eurjchem-2160	93	4	was	be	AUX
eurjchem-2160	93	5	carried	carry	VERB
eurjchem-2160	93	6	out	out	ADP
eurjchem-2160	93	7	with	with	ADP
eurjchem-2160	93	8	the	the	DET
eurjchem-2160	93	9	help	help	NOUN
eurjchem-2160	93	10	of	of	ADP
eurjchem-2160	93	11	gaussian	gaussian	ADJ
eurjchem-2160	93	12	09	09	NUM
eurjchem-2160	93	13	software	software	NOUN
eurjchem-2160	93	14	package	package	NOUN
eurjchem-2160	93	15	.	.	PUNCT
eurjchem-2160	94	1	the	the	DET
eurjchem-2160	94	2	vibrational	vibrational	ADJ
eurjchem-2160	94	3	wavenumbers	wavenumber	NOUN
eurjchem-2160	94	4	,	,	PUNCT
eurjchem-2160	94	5	1h	1h	NUM
eurjchem-2160	94	6	and	and	CCONJ
eurjchem-2160	94	7	13c	13c	NOUN
eurjchem-2160	94	8	chemical	chemical	NOUN
eurjchem-2160	94	9	shifts	shift	NOUN
eurjchem-2160	94	10	and	and	CCONJ
eurjchem-2160	94	11	frontier	frontier	NOUN
eurjchem-2160	94	12	molecular	molecular	ADJ
eurjchem-2160	94	13	orbital	orbital	ADJ
eurjchem-2160	94	14	energies	energy	NOUN
eurjchem-2160	94	15	were	be	AUX
eurjchem-2160	94	16	determined	determine	VERB
eurjchem-2160	94	17	by	by	ADP
eurjchem-2160	94	18	means	mean	NOUN
eurjchem-2160	94	19	of	of	ADP
eurjchem-2160	94	20	6	6	NUM
eurjchem-2160	94	21	-	-	SYM
eurjchem-2160	94	22	311g(d	311g(d	NUM
eurjchem-2160	94	23	,	,	PUNCT
eurjchem-2160	94	24	p	p	NOUN
eurjchem-2160	94	25	)	)	PUNCT
eurjchem-2160	94	26	basis	basis	NOUN
eurjchem-2160	94	27	set	set	NOUN
eurjchem-2160	94	28	[	[	X
eurjchem-2160	94	29	23,24	23,24	NUM
eurjchem-2160	94	30	]	]	PUNCT
eurjchem-2160	94	31	.	.	PUNCT
eurjchem-2160	95	1	structural	structural	ADJ
eurjchem-2160	95	2	optimization	optimization	NOUN
eurjchem-2160	95	3	of	of	ADP
eurjchem-2160	95	4	2ppt	2ppt	NUM
eurjchem-2160	95	5	was	be	AUX
eurjchem-2160	95	6	carried	carry	VERB
eurjchem-2160	95	7	out	out	ADP
eurjchem-2160	95	8	by	by	ADP
eurjchem-2160	95	9	frequency	frequency	NOUN
eurjchem-2160	95	10	analysis	analysis	NOUN
eurjchem-2160	95	11	and	and	CCONJ
eurjchem-2160	95	12	the	the	DET
eurjchem-2160	95	13	geometry	geometry	NOUN
eurjchem-2160	95	14	was	be	AUX
eurjchem-2160	95	15	fully	fully	ADV
eurjchem-2160	95	16	optimized	optimize	VERB
eurjchem-2160	95	17	with	with	ADP
eurjchem-2160	95	18	tms	tms	PROPN
eurjchem-2160	95	19	as	as	ADP
eurjchem-2160	95	20	internal	internal	ADJ
eurjchem-2160	95	21	.	.	PUNCT
eurjchem-2160	96	1	the	the	DET
eurjchem-2160	96	2	δ	δ	PROPN
eurjchem-2160	96	3	values	value	NOUN
eurjchem-2160	96	4	(	(	PUNCT
eurjchem-2160	96	5	1h	1h	NUM
eurjchem-2160	96	6	and	and	CCONJ
eurjchem-2160	96	7	13c	13c	NOUN
eurjchem-2160	96	8	nmr	nmr	NOUN
eurjchem-2160	96	9	)	)	PUNCT
eurjchem-2160	96	10	in	in	ADP
eurjchem-2160	96	11	ppm	ppm	NOUN
eurjchem-2160	96	12	were	be	AUX
eurjchem-2160	96	13	estimated	estimate	VERB
eurjchem-2160	96	14	with	with	ADP
eurjchem-2160	96	15	the	the	DET
eurjchem-2160	96	16	help	help	NOUN
eurjchem-2160	96	17	of	of	ADP
eurjchem-2160	96	18	giao	giao	NOUN
eurjchem-2160	96	19	technique	technique	NOUN
eurjchem-2160	96	20	for	for	ADP
eurjchem-2160	96	21	calculating	calculate	VERB
eurjchem-2160	96	22	nuclear	nuclear	ADJ
eurjchem-2160	96	23	magnetic	magnetic	ADJ
eurjchem-2160	96	24	shielding	shielding	NOUN
eurjchem-2160	96	25	tensors	tensor	NOUN
eurjchem-2160	96	26	,	,	PUNCT
eurjchem-2160	96	27	since	since	SCONJ
eurjchem-2160	96	28	it	it	PRON
eurjchem-2160	96	29	is	be	AUX
eurjchem-2160	96	30	the	the	DET
eurjchem-2160	96	31	most	most	ADV
eurjchem-2160	96	32	accurate	accurate	ADJ
eurjchem-2160	96	33	method	method	NOUN
eurjchem-2160	96	34	than	than	ADP
eurjchem-2160	96	35	other	other	ADJ
eurjchem-2160	96	36	approaches	approach	NOUN
eurjchem-2160	96	37	for	for	ADP
eurjchem-2160	96	38	the	the	DET
eurjchem-2160	96	39	same	same	ADJ
eurjchem-2160	96	40	sized	sized	ADJ
eurjchem-2160	96	41	basis	basis	NOUN
eurjchem-2160	96	42	set	set	NOUN
eurjchem-2160	96	43	.	.	PUNCT
eurjchem-2160	97	1	in	in	ADP
eurjchem-2160	97	2	addition	addition	NOUN
eurjchem-2160	97	3	,	,	PUNCT
eurjchem-2160	97	4	it	it	PRON
eurjchem-2160	97	5	allows	allow	VERB
eurjchem-2160	97	6	the	the	DET
eurjchem-2160	97	7	calculation	calculation	NOUN
eurjchem-2160	97	8	of	of	ADP
eurjchem-2160	97	9	the	the	DET
eurjchem-2160	97	10	absolute	absolute	ADJ
eurjchem-2160	97	11	chemical	chemical	NOUN
eurjchem-2160	97	12	shielding	shielding	NOUN
eurjchem-2160	97	13	formed	form	VERB
eurjchem-2160	97	14	as	as	ADP
eurjchem-2160	97	15	a	a	DET
eurjchem-2160	97	16	result	result	NOUN
eurjchem-2160	97	17	of	of	ADP
eurjchem-2160	97	18	the	the	DET
eurjchem-2160	97	19	electronic	electronic	ADJ
eurjchem-2160	97	20	environment	environment	NOUN
eurjchem-2160	97	21	around	around	ADP
eurjchem-2160	97	22	particular	particular	ADJ
eurjchem-2160	97	23	nuclei	nucleus	NOUN
eurjchem-2160	98	1	[	[	X
eurjchem-2160	98	2	25	25	NUM
eurjchem-2160	98	3	]	]	PUNCT
eurjchem-2160	98	4	.	.	PUNCT
eurjchem-2160	99	1	2.5	2.5	NUM
eurjchem-2160	99	2	.	.	PUNCT
eurjchem-2160	100	1	hirshfeld	hirshfeld	PROPN
eurjchem-2160	100	2	surface	surface	NOUN
eurjchem-2160	100	3	analysis	analysis	NOUN
eurjchem-2160	100	4	intermolecular	intermolecular	ADJ
eurjchem-2160	100	5	interactions	interaction	NOUN
eurjchem-2160	100	6	of	of	ADP
eurjchem-2160	100	7	the	the	DET
eurjchem-2160	100	8	molecule	molecule	NOUN
eurjchem-2160	100	9	in	in	ADP
eurjchem-2160	100	10	a	a	DET
eurjchem-2160	100	11	crystal	crystal	NOUN
eurjchem-2160	100	12	structure	structure	NOUN
eurjchem-2160	100	13	are	be	AUX
eurjchem-2160	100	14	studied	study	VERB
eurjchem-2160	100	15	quantitatively	quantitatively	ADV
eurjchem-2160	100	16	by	by	ADP
eurjchem-2160	100	17	the	the	DET
eurjchem-2160	100	18	hirshfeld	hirshfeld	PROPN
eurjchem-2160	100	19	surface	surface	NOUN
eurjchem-2160	100	20	analysis	analysis	NOUN
eurjchem-2160	100	21	,	,	PUNCT
eurjchem-2160	100	22	which	which	PRON
eurjchem-2160	100	23	also	also	ADV
eurjchem-2160	100	24	gives	give	VERB
eurjchem-2160	100	25	the	the	DET
eurjchem-2160	100	26	insights	insight	NOUN
eurjchem-2160	100	27	of	of	ADP
eurjchem-2160	100	28	the	the	DET
eurjchem-2160	100	29	crystal	crystal	NOUN
eurjchem-2160	100	30	packing	packing	NOUN
eurjchem-2160	100	31	.	.	PUNCT
eurjchem-2160	101	1	crystal	crystal	NOUN
eurjchem-2160	101	2	explorer	explorer	PROPN
eurjchem-2160	101	3	3.1	3.1	NUM
eurjchem-2160	101	4	software	software	NOUN
eurjchem-2160	101	5	is	be	AUX
eurjchem-2160	101	6	useful	useful	ADJ
eurjchem-2160	101	7	in	in	ADP
eurjchem-2160	101	8	mapping	map	VERB
eurjchem-2160	101	9	the	the	DET
eurjchem-2160	101	10	hirshfeld	hirshfeld	ADJ
eurjchem-2160	101	11	surfaces	surface	NOUN
eurjchem-2160	101	12	and	and	CCONJ
eurjchem-2160	101	13	fingerprint	fingerprint	NOUN
eurjchem-2160	101	14	plots	plot	NOUN
eurjchem-2160	101	15	[	[	X
eurjchem-2160	101	16	26	26	NUM
eurjchem-2160	101	17	]	]	PUNCT
eurjchem-2160	101	18	.	.	PUNCT
eurjchem-2160	102	1	the	the	DET
eurjchem-2160	102	2	surface	surface	NOUN
eurjchem-2160	102	3	was	be	AUX
eurjchem-2160	102	4	realized	realize	VERB
eurjchem-2160	102	5	by	by	ADP
eurjchem-2160	102	6	the	the	DET
eurjchem-2160	102	7	normalized	normalize	VERB
eurjchem-2160	102	8	contact	contact	NOUN
eurjchem-2160	102	9	distance	distance	NOUN
eurjchem-2160	102	10	(	(	PUNCT
eurjchem-2160	102	11	dnorm	dnorm	NOUN
eurjchem-2160	102	12	)	)	PUNCT
eurjchem-2160	102	13	,	,	PUNCT
eurjchem-2160	102	14	which	which	PRON
eurjchem-2160	102	15	was	be	AUX
eurjchem-2160	102	16	obtained	obtain	VERB
eurjchem-2160	102	17	using	use	VERB
eurjchem-2160	102	18	a	a	DET
eurjchem-2160	102	19	high	high	ADJ
eurjchem-2160	102	20	surface	surface	NOUN
eurjchem-2160	102	21	resolution	resolution	NOUN
eurjchem-2160	102	22	with	with	ADP
eurjchem-2160	102	23	a	a	DET
eurjchem-2160	102	24	static	static	ADJ
eurjchem-2160	102	25	color	color	NOUN
eurjchem-2160	102	26	scale	scale	NOUN
eurjchem-2160	102	27	of	of	ADP
eurjchem-2160	102	28	-0.222	-0.222	NOUN
eurjchem-2160	102	29	(	(	PUNCT
eurjchem-2160	102	30	red	red	NOUN
eurjchem-2160	102	31	)	)	PUNCT
eurjchem-2160	102	32	to	to	ADP
eurjchem-2160	102	33	1.274	1.274	NUM
eurjchem-2160	102	34	å	å	PROPN
eurjchem-2160	102	35	(	(	PUNCT
eurjchem-2160	102	36	blue	blue	ADJ
eurjchem-2160	102	37	)	)	PUNCT
eurjchem-2160	102	38	and	and	CCONJ
eurjchem-2160	102	39	calculated	calculate	VERB
eurjchem-2160	102	40	using	use	VERB
eurjchem-2160	102	41	the	the	DET
eurjchem-2160	102	42	equation	equation	NOUN
eurjchem-2160	102	43	(	(	PUNCT
eurjchem-2160	102	44	1	1	NUM
eurjchem-2160	102	45	)	)	PUNCT
eurjchem-2160	102	46	as	as	SCONJ
eurjchem-2160	102	47	given	give	VERB
eurjchem-2160	102	48	below	below	ADV
eurjchem-2160	102	49	.	.	PUNCT
eurjchem-2160	103	1	vdwvdw	vdwvdw	PROPN
eurjchem-2160	103	2	e	e	X
eurjchem-2160	103	3	ei	ei	X
eurjchem-2160	103	4	i	i	PRON
eurjchem-2160	103	5	norm	norm	VERB
eurjchem-2160	103	6	vdw	vdw	NOUN
eurjchem-2160	103	7	vdw	vdw	NOUN
eurjchem-2160	103	8	i	i	PRON
eurjchem-2160	103	9	e	e	X
eurjchem-2160	103	10	--=	--=	X
eurjchem-2160	104	1	+	+	CCONJ
eurjchem-2160	104	2	d	d	PROPN
eurjchem-2160	104	3	rd	rd	PROPN
eurjchem-2160	104	4	rd	rd	NOUN
eurjchem-2160	104	5	r	r	NOUN
eurjchem-2160	104	6	r	r	NOUN
eurjchem-2160	104	7	(	(	PUNCT
eurjchem-2160	104	8	1	1	NUM
eurjchem-2160	104	9	)	)	PUNCT
eurjchem-2160	104	10	where	where	SCONJ
eurjchem-2160	104	11	de	de	NOUN
eurjchem-2160	104	12	=	=	NOUN
eurjchem-2160	104	13	distance	distance	NOUN
eurjchem-2160	104	14	from	from	ADP
eurjchem-2160	104	15	the	the	DET
eurjchem-2160	104	16	hirshfeld	hirshfeld	PROPN
eurjchem-2160	104	17	surface	surface	NOUN
eurjchem-2160	104	18	to	to	ADP
eurjchem-2160	104	19	the	the	DET
eurjchem-2160	104	20	nearest	near	ADJ
eurjchem-2160	104	21	nucleus	nucleus	NOUN
eurjchem-2160	104	22	outside	outside	ADP
eurjchem-2160	104	23	the	the	DET
eurjchem-2160	104	24	surface	surface	NOUN
eurjchem-2160	104	25	,	,	PUNCT
eurjchem-2160	104	26	di	di	NOUN
eurjchem-2160	104	27	=	=	NOUN
eurjchem-2160	104	28	distance	distance	NOUN
eurjchem-2160	104	29	to	to	ADP
eurjchem-2160	104	30	the	the	DET
eurjchem-2160	104	31	nearest	near	ADJ
eurjchem-2160	104	32	nucleus	nucleus	NOUN
eurjchem-2160	104	33	inside	inside	ADP
eurjchem-2160	104	34	the	the	DET
eurjchem-2160	104	35	surface	surface	NOUN
eurjchem-2160	104	36	,	,	PUNCT
eurjchem-2160	104	37	and	and	CCONJ
eurjchem-2160	104	38	rvdw	rvdw	NOUN
eurjchem-2160	104	39	is	be	AUX
eurjchem-2160	104	40	the	the	DET
eurjchem-2160	104	41	van	van	PROPN
eurjchem-2160	104	42	der	der	NOUN
eurjchem-2160	104	43	waals	waal	NOUN
eurjchem-2160	104	44	(	(	PUNCT
eurjchem-2160	104	45	vdw	vdw	NOUN
eurjchem-2160	104	46	)	)	PUNCT
eurjchem-2160	104	47	radius	radius	NOUN
eurjchem-2160	104	48	of	of	ADP
eurjchem-2160	104	49	the	the	DET
eurjchem-2160	104	50	atom	atom	NOUN
eurjchem-2160	104	51	.	.	PUNCT
eurjchem-2160	105	1	the	the	DET
eurjchem-2160	105	2	dnorm	dnorm	NOUN
eurjchem-2160	105	3	parameter	parameter	NOUN
eurjchem-2160	105	4	shows	show	VERB
eurjchem-2160	105	5	a	a	DET
eurjchem-2160	105	6	surface	surface	NOUN
eurjchem-2160	105	7	with	with	ADP
eurjchem-2160	105	8	a	a	DET
eurjchem-2160	105	9	red	red	ADJ
eurjchem-2160	105	10	-	-	PUNCT
eurjchem-2160	105	11	white	white	ADJ
eurjchem-2160	105	12	blue	blue	ADJ
eurjchem-2160	105	13	color	color	NOUN
eurjchem-2160	105	14	scheme	scheme	NOUN
eurjchem-2160	105	15	.	.	PUNCT
eurjchem-2160	106	1	bright	bright	ADJ
eurjchem-2160	106	2	red	red	ADJ
eurjchem-2160	106	3	spots	spot	NOUN
eurjchem-2160	106	4	exhibit	exhibit	VERB
eurjchem-2160	106	5	intermolecular	intermolecular	ADJ
eurjchem-2160	106	6	contacts	contact	NOUN
eurjchem-2160	106	7	less	less	ADJ
eurjchem-2160	106	8	than	than	SCONJ
eurjchem-2160	106	9	their	their	PRON
eurjchem-2160	106	10	vdw	vdw	NOUN
eurjchem-2160	106	11	radii	radii	VERB
eurjchem-2160	106	12	,	,	PUNCT
eurjchem-2160	106	13	while	while	SCONJ
eurjchem-2160	106	14	the	the	DET
eurjchem-2160	106	15	blue	blue	ADJ
eurjchem-2160	106	16	spots	spot	NOUN
eurjchem-2160	106	17	indicate	indicate	VERB
eurjchem-2160	106	18	intermolecular	intermolecular	ADJ
eurjchem-2160	106	19	contacts	contact	NOUN
eurjchem-2160	106	20	longer	long	ADV
eurjchem-2160	106	21	than	than	SCONJ
eurjchem-2160	106	22	their	their	PRON
eurjchem-2160	106	23	vdw	vdw	NOUN
eurjchem-2160	106	24	radii	radii	VERB
eurjchem-2160	106	25	.	.	PUNCT
eurjchem-2160	107	1	white	white	ADJ
eurjchem-2160	107	2	spots	spot	NOUN
eurjchem-2160	107	3	are	be	AUX
eurjchem-2160	107	4	the	the	DET
eurjchem-2160	107	5	sum	sum	NOUN
eurjchem-2160	107	6	of	of	ADP
eurjchem-2160	107	7	their	their	PRON
eurjchem-2160	107	8	vdw	vdw	NOUN
eurjchem-2160	107	9	radii	radii	VERB
eurjchem-2160	107	10	.	.	PUNCT
eurjchem-2160	108	1	the	the	DET
eurjchem-2160	108	2	molecular	molecular	ADJ
eurjchem-2160	108	3	electrostatic	electrostatic	ADJ
eurjchem-2160	108	4	potential	potential	NOUN
eurjchem-2160	108	5	is	be	AUX
eurjchem-2160	108	6	mapped	map	VERB
eurjchem-2160	108	7	on	on	ADP
eurjchem-2160	108	8	hs	hs	PROPN
eurjchem-2160	108	9	using	use	VERB
eurjchem-2160	108	10	slater	slater	NOUN
eurjchem-2160	108	11	type	type	NOUN
eurjchem-2160	108	12	orbital	orbital	NOUN
eurjchem-2160	108	13	simulated	simulate	VERB
eurjchem-2160	108	14	by	by	ADP
eurjchem-2160	108	15	3	3	NUM
eurjchem-2160	108	16	gaussians	gaussian	NOUN
eurjchem-2160	108	17	basis	basis	NOUN
eurjchem-2160	108	18	set	set	NOUN
eurjchem-2160	108	19	at	at	ADP
eurjchem-2160	108	20	the	the	DET
eurjchem-2160	108	21	hartree	hartree	ADV
eurjchem-2160	108	22	-	-	PUNCT
eurjchem-2160	108	23	fock	fock	ADJ
eurjchem-2160	108	24	theory	theory	NOUN
eurjchem-2160	108	25	.	.	PUNCT
eurjchem-2160	109	1	crystal	crystal	PROPN
eurjchem-2160	109	2	explorer	explorer	PROPN
eurjchem-2160	109	3	integrated	integrate	VERB
eurjchem-2160	109	4	geometries	geometry	NOUN
eurjchem-2160	109	5	were	be	AUX
eurjchem-2160	109	6	used	use	VERB
eurjchem-2160	109	7	as	as	ADP
eurjchem-2160	109	8	inputs	input	NOUN
eurjchem-2160	109	9	to	to	ADP
eurjchem-2160	109	10	the	the	DET
eurjchem-2160	109	11	tonto	tonto	PROPN
eurjchem-2160	110	1	[	[	PUNCT
eurjchem-2160	110	2	27	27	NUM
eurjchem-2160	110	3	-	-	SYM
eurjchem-2160	110	4	29	29	NUM
eurjchem-2160	110	5	]	]	PUNCT
eurjchem-2160	110	6	.	.	PUNCT
eurjchem-2160	111	1	3	3	X
eurjchem-2160	111	2	.	.	NOUN
eurjchem-2160	111	3	results	result	NOUN
eurjchem-2160	111	4	and	and	CCONJ
eurjchem-2160	111	5	discussion	discussion	NOUN
eurjchem-2160	111	6	3.1	3.1	NUM
eurjchem-2160	111	7	.	.	PUNCT
eurjchem-2160	112	1	molecular	molecular	ADJ
eurjchem-2160	112	2	geometry	geometry	NOUN
eurjchem-2160	112	3	an	an	DET
eurjchem-2160	112	4	appraisal	appraisal	NOUN
eurjchem-2160	112	5	of	of	ADP
eurjchem-2160	112	6	the	the	DET
eurjchem-2160	112	7	electronic	electronic	ADJ
eurjchem-2160	112	8	properties	property	NOUN
eurjchem-2160	112	9	of	of	ADP
eurjchem-2160	112	10	intermolecular	intermolecular	ADJ
eurjchem-2160	112	11	interactions	interaction	NOUN
eurjchem-2160	112	12	in	in	ADP
eurjchem-2160	112	13	crystals	crystal	NOUN
eurjchem-2160	112	14	is	be	AUX
eurjchem-2160	112	15	an	an	DET
eurjchem-2160	112	16	important	important	ADJ
eurjchem-2160	112	17	aspect	aspect	NOUN
eurjchem-2160	112	18	of	of	ADP
eurjchem-2160	112	19	quantitative	quantitative	ADJ
eurjchem-2160	112	20	crystal	crystal	NOUN
eurjchem-2160	112	21	engineering	engineering	NOUN
eurjchem-2160	112	22	and	and	CCONJ
eurjchem-2160	112	23	thus	thus	ADV
eurjchem-2160	112	24	helps	help	VERB
eurjchem-2160	112	25	in	in	ADP
eurjchem-2160	112	26	designing	design	VERB
eurjchem-2160	112	27	novel	novel	ADJ
eurjchem-2160	112	28	functional	functional	ADJ
eurjchem-2160	112	29	materials	material	NOUN
eurjchem-2160	112	30	.	.	PUNCT
eurjchem-2160	113	1	hence	hence	ADV
eurjchem-2160	113	2	,	,	PUNCT
eurjchem-2160	113	3	single	single	ADJ
eurjchem-2160	113	4	crystal	crystal	NOUN
eurjchem-2160	113	5	x	x	PROPN
eurjchem-2160	113	6	-	-	NOUN
eurjchem-2160	113	7	ray	ray	NOUN
eurjchem-2160	113	8	diffraction	diffraction	NOUN
eurjchem-2160	113	9	study	study	NOUN
eurjchem-2160	113	10	is	be	AUX
eurjchem-2160	113	11	useful	useful	ADJ
eurjchem-2160	113	12	in	in	ADP
eurjchem-2160	113	13	understanding	understand	VERB
eurjchem-2160	113	14	the	the	DET
eurjchem-2160	113	15	3d	3d	NUM
eurjchem-2160	113	16	structural	structural	ADJ
eurjchem-2160	113	17	data	datum	NOUN
eurjchem-2160	113	18	and	and	CCONJ
eurjchem-2160	113	19	the	the	DET
eurjchem-2160	113	20	binding	bind	VERB
eurjchem-2160	113	21	stereochemistry	stereochemistry	NOUN
eurjchem-2160	113	22	.	.	PUNCT
eurjchem-2160	114	1	this	this	PRON
eurjchem-2160	114	2	will	will	AUX
eurjchem-2160	114	3	help	help	VERB
eurjchem-2160	114	4	in	in	ADP
eurjchem-2160	114	5	understanding	understand	VERB
eurjchem-2160	114	6	the	the	DET
eurjchem-2160	114	7	mode	mode	NOUN
eurjchem-2160	114	8	of	of	ADP
eurjchem-2160	114	9	binding	bind	VERB
eurjchem-2160	114	10	of	of	ADP
eurjchem-2160	114	11	small	small	ADJ
eurjchem-2160	114	12	molecules	molecule	NOUN
eurjchem-2160	114	13	to	to	ADP
eurjchem-2160	114	14	bio	bio	NOUN
eurjchem-2160	114	15	-	-	NOUN
eurjchem-2160	114	16	macromolecules	macromolecule	NOUN
eurjchem-2160	114	17	and	and	CCONJ
eurjchem-2160	114	18	hence	hence	ADV
eurjchem-2160	114	19	this	this	DET
eurjchem-2160	114	20	information	information	NOUN
eurjchem-2160	114	21	can	can	AUX
eurjchem-2160	114	22	be	be	AUX
eurjchem-2160	114	23	used	use	VERB
eurjchem-2160	114	24	to	to	PART
eurjchem-2160	114	25	predict	predict	VERB
eurjchem-2160	114	26	how	how	SCONJ
eurjchem-2160	114	27	lead	lead	ADJ
eurjchem-2160	114	28	molecules	molecule	NOUN
eurjchem-2160	114	29	will	will	AUX
eurjchem-2160	114	30	interact	interact	VERB
eurjchem-2160	114	31	with	with	ADP
eurjchem-2160	114	32	the	the	DET
eurjchem-2160	114	33	biological	biological	ADJ
eurjchem-2160	114	34	receptors	receptor	NOUN
eurjchem-2160	114	35	[	[	X
eurjchem-2160	114	36	30	30	NUM
eurjchem-2160	114	37	]	]	PUNCT
eurjchem-2160	114	38	.	.	PUNCT
eurjchem-2160	115	1	462	462	NUM
eurjchem-2160	115	2	somagond	somagond	INTJ
eurjchem-2160	115	3	et	et	PROPN
eurjchem-2160	115	4	al	al	PROPN
eurjchem-2160	115	5	.	.	PUNCT
eurjchem-2160	115	6	/	/	SYM
eurjchem-2160	115	7	european	european	PROPN
eurjchem-2160	115	8	journal	journal	PROPN
eurjchem-2160	115	9	of	of	ADP
eurjchem-2160	115	10	chemistry	chemistry	NOUN
eurjchem-2160	115	11	12	12	NUM
eurjchem-2160	115	12	(	(	PUNCT
eurjchem-2160	115	13	4	4	NUM
eurjchem-2160	115	14	)	)	PUNCT
eurjchem-2160	115	15	(	(	PUNCT
eurjchem-2160	115	16	2021	2021	NUM
eurjchem-2160	115	17	)	)	PUNCT
eurjchem-2160	115	18	459	459	NUM
eurjchem-2160	115	19	-	-	SYM
eurjchem-2160	115	20	468	468	NUM
eurjchem-2160	115	21	2021	2021	NUM
eurjchem-2160	115	22	–	–	PUNCT
eurjchem-2160	115	23	european	european	ADJ
eurjchem-2160	115	24	journal	journal	NOUN
eurjchem-2160	115	25	of	of	ADP
eurjchem-2160	115	26	chemistry	chemistry	NOUN
eurjchem-2160	115	27	–	–	PUNCT
eurjchem-2160	115	28	cc	cc	NOUN
eurjchem-2160	115	29	by	by	ADP
eurjchem-2160	115	30	nc	nc	PROPN
eurjchem-2160	115	31	–	–	PUNCT
eurjchem-2160	115	32	doi	doi	NOUN
eurjchem-2160	115	33	:	:	PUNCT
eurjchem-2160	115	34	10.5155	10.5155	NUM
eurjchem-2160	115	35	/	/	SYM
eurjchem-2160	115	36	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	115	37	-	-	SYM
eurjchem-2160	115	38	468.2160	468.2160	NUM
eurjchem-2160	115	39	table	table	NOUN
eurjchem-2160	115	40	2	2	NUM
eurjchem-2160	115	41	.	.	PUNCT
eurjchem-2160	115	42	bond	bond	NOUN
eurjchem-2160	115	43	lengths	length	NOUN
eurjchem-2160	115	44	and	and	CCONJ
eurjchem-2160	115	45	angles	angle	NOUN
eurjchem-2160	115	46	for	for	ADP
eurjchem-2160	115	47	2ppt	2ppt	NUM
eurjchem-2160	115	48	molecule	molecule	NOUN
eurjchem-2160	115	49	.	.	PUNCT
eurjchem-2160	116	1	atom	atom	NOUN
eurjchem-2160	116	2	atom	atom	NOUN
eurjchem-2160	116	3	length	length	NOUN
eurjchem-2160	116	4	(	(	PUNCT
eurjchem-2160	116	5	å	å	NOUN
eurjchem-2160	116	6	)	)	PUNCT
eurjchem-2160	116	7	theoretical	theoretical	ADJ
eurjchem-2160	116	8	(	(	PUNCT
eurjchem-2160	116	9	å	å	NOUN
eurjchem-2160	116	10	)	)	PUNCT
eurjchem-2160	116	11	atom	atom	NOUN
eurjchem-2160	116	12	atom	atom	NOUN
eurjchem-2160	116	13	length	length	NOUN
eurjchem-2160	116	14	(	(	PUNCT
eurjchem-2160	116	15	å	å	NOUN
eurjchem-2160	116	16	)	)	PUNCT
eurjchem-2160	116	17	theoretical	theoretical	ADJ
eurjchem-2160	116	18	(	(	PUNCT
eurjchem-2160	116	19	å	å	NOUN
eurjchem-2160	116	20	)	)	PUNCT
eurjchem-2160	116	21	o1	o1	NOUN
eurjchem-2160	116	22	c4	c4	NOUN
eurjchem-2160	116	23	1.2186(12	1.2186(12	NUM
eurjchem-2160	116	24	)	)	PUNCT
eurjchem-2160	116	25	1.248	1.248	NUM
eurjchem-2160	116	26	c1	c1	NOUN
eurjchem-2160	116	27	c2	c2	PROPN
eurjchem-2160	116	28	1.1710(19	1.1710(19	NUM
eurjchem-2160	116	29	)	)	PUNCT
eurjchem-2160	116	30	1.204	1.204	NUM
eurjchem-2160	116	31	n1	n1	NOUN
eurjchem-2160	116	32	c3	c3	NOUN
eurjchem-2160	116	33	1.4589(14	1.4589(14	NUM
eurjchem-2160	116	34	)	)	PUNCT
eurjchem-2160	116	35	1.466	1.466	NUM
eurjchem-2160	116	36	c2	c2	PROPN
eurjchem-2160	116	37	c3	c3	PROPN
eurjchem-2160	116	38	1.4590(17	1.4590(17	NUM
eurjchem-2160	116	39	)	)	PUNCT
eurjchem-2160	116	40	1.462	1.462	NUM
eurjchem-2160	116	41	n1	n1	NOUN
eurjchem-2160	116	42	c4	c4	NOUN
eurjchem-2160	116	43	1.3783(13	1.3783(13	NUM
eurjchem-2160	116	44	)	)	PUNCT
eurjchem-2160	116	45	1.408	1.408	NUM
eurjchem-2160	116	46	c5	c5	PROPN
eurjchem-2160	116	47	c6	c6	PROPN
eurjchem-2160	116	48	1.3879(15	1.3879(15	NUM
eurjchem-2160	116	49	)	)	PUNCT
eurjchem-2160	116	50	1.402	1.402	NUM
eurjchem-2160	116	51	n1	n1	NOUN
eurjchem-2160	116	52	c9	c9	NOUN
eurjchem-2160	116	53	1.3585(14	1.3585(14	NUM
eurjchem-2160	116	54	)	)	PUNCT
eurjchem-2160	116	55	1.378	1.378	NUM
eurjchem-2160	116	56	c5	c5	PROPN
eurjchem-2160	116	57	c10	c10	VERB
eurjchem-2160	116	58	1.3860(15	1.3860(15	NUM
eurjchem-2160	116	59	)	)	PUNCT
eurjchem-2160	116	60	1.402	1.402	NUM
eurjchem-2160	116	61	n2	n2	NOUN
eurjchem-2160	116	62	n3	n3	NOUN
eurjchem-2160	116	63	1.3917(12	1.3917(12	NUM
eurjchem-2160	116	64	)	)	PUNCT
eurjchem-2160	117	1	1.415	1.415	NUM
eurjchem-2160	117	2	c6	c6	PROPN
eurjchem-2160	117	3	c7	c7	PROPN
eurjchem-2160	117	4	1.3846(17	1.3846(17	NUM
eurjchem-2160	117	5	)	)	PUNCT
eurjchem-2160	117	6	1.394	1.394	NUM
eurjchem-2160	117	7	n2	n2	ADJ
eurjchem-2160	117	8	c4	c4	NOUN
eurjchem-2160	117	9	1.3738(13	1.3738(13	NUM
eurjchem-2160	117	10	)	)	PUNCT
eurjchem-2160	117	11	1.393	1.393	NUM
eurjchem-2160	117	12	c7	c7	PROPN
eurjchem-2160	117	13	c8	c8	PROPN
eurjchem-2160	117	14	1.368(2	1.368(2	NUM
eurjchem-2160	117	15	)	)	PUNCT
eurjchem-2160	117	16	1.398	1.398	NUM
eurjchem-2160	117	17	n2	n2	NOUN
eurjchem-2160	117	18	c5	c5	PROPN
eurjchem-2160	117	19	1.4126(13	1.4126(13	NUM
eurjchem-2160	117	20	)	)	PUNCT
eurjchem-2160	117	21	1.423	1.423	NUM
eurjchem-2160	117	22	c8	c8	PROPN
eurjchem-2160	117	23	c11	c11	PROPN
eurjchem-2160	117	24	1.375(2	1.375(2	NUM
eurjchem-2160	117	25	)	)	PUNCT
eurjchem-2160	117	26	1.396	1.396	NUM
eurjchem-2160	117	27	n3	n3	NOUN
eurjchem-2160	117	28	c9	c9	PROPN
eurjchem-2160	117	29	1.2871(15	1.2871(15	NUM
eurjchem-2160	117	30	)	)	PUNCT
eurjchem-2160	117	31	1.310	1.310	NUM
eurjchem-2160	117	32	c10	c10	PROPN
eurjchem-2160	117	33	c11	c11	NOUN
eurjchem-2160	117	34	1.3815(17	1.3815(17	NUM
eurjchem-2160	117	35	)	)	PUNCT
eurjchem-2160	117	36	1.397	1.397	NUM
eurjchem-2160	117	37	atom	atom	NOUN
eurjchem-2160	117	38	atom	atom	NOUN
eurjchem-2160	117	39	atom	atom	NOUN
eurjchem-2160	117	40	angle	angle	NOUN
eurjchem-2160	117	41	(	(	PUNCT
eurjchem-2160	117	42	°	°	NOUN
eurjchem-2160	117	43	)	)	PUNCT
eurjchem-2160	117	44	theoretical	theoretical	ADJ
eurjchem-2160	117	45	(	(	PUNCT
eurjchem-2160	117	46	°	°	NOUN
eurjchem-2160	117	47	)	)	PUNCT
eurjchem-2160	117	48	atom	atom	NOUN
eurjchem-2160	117	49	atom	atom	NOUN
eurjchem-2160	117	50	atom	atom	NOUN
eurjchem-2160	117	51	angle	angle	NOUN
eurjchem-2160	117	52	(	(	PUNCT
eurjchem-2160	117	53	°	°	NOUN
eurjchem-2160	117	54	)	)	PUNCT
eurjchem-2160	117	55	theoretical	theoretical	ADJ
eurjchem-2160	117	56	(	(	PUNCT
eurjchem-2160	117	57	°	°	NOUN
eurjchem-2160	117	58	)	)	PUNCT
eurjchem-2160	117	59	c4	c4	NOUN
eurjchem-2160	117	60	n1	n1	PROPN
eurjchem-2160	117	61	c3	c3	PROPN
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eurjchem-2160	117	63	)	)	PUNCT
eurjchem-2160	117	64	122.28	122.28	NUM
eurjchem-2160	117	65	n2	n2	ADJ
eurjchem-2160	117	66	c4	c4	NOUN
eurjchem-2160	117	67	n1	n1	PROPN
eurjchem-2160	117	68	103.11(8	103.11(8	NUM
eurjchem-2160	117	69	)	)	PUNCT
eurjchem-2160	117	70	103.03	103.03	NUM
eurjchem-2160	117	71	c9	c9	NOUN
eurjchem-2160	117	72	n1	n1	PROPN
eurjchem-2160	117	73	c3	c3	PROPN
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eurjchem-2160	117	75	)	)	PUNCT
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eurjchem-2160	117	77	c6	c6	PROPN
eurjchem-2160	117	78	c5	c5	PROPN
eurjchem-2160	117	79	n2	n2	PROPN
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eurjchem-2160	117	81	)	)	PUNCT
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eurjchem-2160	117	87	)	)	PUNCT
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eurjchem-2160	117	89	c10	c10	PROPN
eurjchem-2160	117	90	c5	c5	PROPN
eurjchem-2160	117	91	n2	n2	PROPN
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eurjchem-2160	117	93	)	)	PUNCT
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eurjchem-2160	117	96	n2	n2	PROPN
eurjchem-2160	117	97	c5	c5	PROPN
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eurjchem-2160	117	99	)	)	PUNCT
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eurjchem-2160	117	101	c10	c10	PROPN
eurjchem-2160	117	102	c5	c5	PROPN
eurjchem-2160	117	103	c6	c6	PROPN
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eurjchem-2160	117	105	)	)	PUNCT
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eurjchem-2160	117	107	c4	c4	NOUN
eurjchem-2160	117	108	n2	n2	PROPN
eurjchem-2160	117	109	n3	n3	PROPN
eurjchem-2160	117	110	111.78(8	111.78(8	PROPN
eurjchem-2160	117	111	)	)	PUNCT
eurjchem-2160	117	112	111.57	111.57	NUM
eurjchem-2160	117	113	c7	c7	PROPN
eurjchem-2160	117	114	c6	c6	PROPN
eurjchem-2160	117	115	c5	c5	PROPN
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eurjchem-2160	117	117	)	)	PUNCT
eurjchem-2160	117	118	120.63	120.63	NUM
eurjchem-2160	117	119	c4	c4	NOUN
eurjchem-2160	117	120	n2	n2	PROPN
eurjchem-2160	117	121	c5	c5	PROPN
eurjchem-2160	117	122	127.83(8	127.83(8	NUM
eurjchem-2160	117	123	)	)	PUNCT
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eurjchem-2160	117	125	c8	c8	PROPN
eurjchem-2160	117	126	c7	c7	PROPN
eurjchem-2160	117	127	c6	c6	PROPN
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eurjchem-2160	117	129	)	)	PUNCT
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eurjchem-2160	117	131	c9	c9	NOUN
eurjchem-2160	117	132	n3	n3	PROPN
eurjchem-2160	117	133	n2	n2	PROPN
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eurjchem-2160	117	135	)	)	PUNCT
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eurjchem-2160	117	137	c7	c7	PROPN
eurjchem-2160	117	138	c8	c8	PROPN
eurjchem-2160	117	139	c11	c11	PROPN
eurjchem-2160	117	140	119.26(12	119.26(12	ADV
eurjchem-2160	117	141	)	)	PUNCT
eurjchem-2160	117	142	112.22	112.22	NUM
eurjchem-2160	117	143	c1	c1	PROPN
eurjchem-2160	117	144	c2	c2	PROPN
eurjchem-2160	117	145	c3	c3	PROPN
eurjchem-2160	117	146	177.84(14	177.84(14	NUM
eurjchem-2160	117	147	)	)	PUNCT
eurjchem-2160	117	148	179.51	179.51	NUM
eurjchem-2160	117	149	n3	n3	NOUN
eurjchem-2160	117	150	c9	c9	PROPN
eurjchem-2160	117	151	n1	n1	PROPN
eurjchem-2160	117	152	112.75(9	112.75(9	NUM
eurjchem-2160	117	153	)	)	PUNCT
eurjchem-2160	117	154	119.11	119.11	NUM
eurjchem-2160	117	155	n1	n1	NOUN
eurjchem-2160	117	156	c3	c3	PROPN
eurjchem-2160	117	157	c2	c2	PROPN
eurjchem-2160	117	158	112.55(9	112.55(9	NUM
eurjchem-2160	117	159	)	)	PUNCT
eurjchem-2160	117	160	113.13	113.13	NUM
eurjchem-2160	117	161	c11	c11	NOUN
eurjchem-2160	117	162	c10	c10	PROPN
eurjchem-2160	117	163	c5	c5	PROPN
eurjchem-2160	117	164	118.99(11	118.99(11	NUM
eurjchem-2160	117	165	)	)	PUNCT
eurjchem-2160	117	166	120.91	120.91	NUM
eurjchem-2160	117	167	o1	o1	NOUN
eurjchem-2160	117	168	c4	c4	NOUN
eurjchem-2160	117	169	n1	n1	PROPN
eurjchem-2160	117	170	127.20(10	127.20(10	NUM
eurjchem-2160	117	171	)	)	PUNCT
eurjchem-2160	117	172	120.16	120.16	NUM
eurjchem-2160	117	173	c8	c8	PROPN
eurjchem-2160	117	174	c11	c11	PROPN
eurjchem-2160	117	175	c10	c10	VERB
eurjchem-2160	117	176	121.34(12	121.34(12	PROPN
eurjchem-2160	117	177	)	)	PUNCT
eurjchem-2160	117	178	103.03	103.03	NUM
eurjchem-2160	117	179	o1	o1	NOUN
eurjchem-2160	117	180	c4	c4	NOUN
eurjchem-2160	117	181	n2	n2	NOUN
eurjchem-2160	117	182	129.69(10	129.69(10	NUM
eurjchem-2160	117	183	)	)	PUNCT
eurjchem-2160	117	184	130.80	130.80	NUM
eurjchem-2160	117	185	table	table	NOUN
eurjchem-2160	117	186	3	3	NUM
eurjchem-2160	117	187	.	.	PUNCT
eurjchem-2160	117	188	intermolecular	intermolecular	ADJ
eurjchem-2160	117	189	and	and	CCONJ
eurjchem-2160	117	190	intramolecular	intramolecular	ADJ
eurjchem-2160	117	191	interactions	interaction	NOUN
eurjchem-2160	117	192	.	.	PUNCT
eurjchem-2160	118	1	d	d	X
eurjchem-2160	118	2	-	-	PUNCT
eurjchem-2160	118	3	h···a	h···a	ADJ
eurjchem-2160	118	4	d	d	PROPN
eurjchem-2160	118	5	-	-	PUNCT
eurjchem-2160	118	6	h	h	PROPN
eurjchem-2160	118	7	h···a	h···a	PROPN
eurjchem-2160	118	8	d···a	d···a	PROPN
eurjchem-2160	118	9	∠d	∠d	ADJ
eurjchem-2160	118	10	-	-	PUNCT
eurjchem-2160	118	11	h···a	h···a	PROPN
eurjchem-2160	118	12	symmetry	symmetry	NOUN
eurjchem-2160	118	13	c(6)-h(6)···n(3	c(6)-h(6)···n(3	PROPN
eurjchem-2160	118	14	)	)	PUNCT
eurjchem-2160	118	15	0.93	0.93	NUM
eurjchem-2160	118	16	2.44	2.44	NUM
eurjchem-2160	118	17	2.7794(17	2.7794(17	NUM
eurjchem-2160	118	18	)	)	PUNCT
eurjchem-2160	118	19	101	101	NUM
eurjchem-2160	118	20	c(10)-h(10)···o(1	c(10)-h(10)···o(1	NOUN
eurjchem-2160	118	21	)	)	PUNCT
eurjchem-2160	118	22	0.93	0.93	NUM
eurjchem-2160	118	23	2.33	2.33	NUM
eurjchem-2160	118	24	2.9445(16	2.9445(16	NUM
eurjchem-2160	118	25	)	)	PUNCT
eurjchem-2160	118	26	123	123	NUM
eurjchem-2160	118	27	c(9)-h(9)···o(1	c(9)-h(9)···o(1	NOUN
eurjchem-2160	118	28	)	)	PUNCT
eurjchem-2160	118	29	0.93	0.93	NUM
eurjchem-2160	118	30	2.35	2.35	NUM
eurjchem-2160	118	31	3.0961(16	3.0961(16	NUM
eurjchem-2160	118	32	)	)	PUNCT
eurjchem-2160	118	33	137	137	NUM
eurjchem-2160	118	34	x	x	NOUN
eurjchem-2160	118	35	,	,	PUNCT
eurjchem-2160	118	36	3/2	3/2	NUM
eurjchem-2160	118	37	-	-	SYM
eurjchem-2160	118	38	y	y	NOUN
eurjchem-2160	118	39	,	,	PUNCT
eurjchem-2160	118	40	1/2+z	1/2+z	NUM
eurjchem-2160	118	41	figure	figure	NOUN
eurjchem-2160	118	42	2	2	NUM
eurjchem-2160	118	43	.	.	NOUN
eurjchem-2160	118	44	packing	packing	NOUN
eurjchem-2160	118	45	of	of	ADP
eurjchem-2160	118	46	the	the	DET
eurjchem-2160	118	47	2ppt	2ppt	PROPN
eurjchem-2160	118	48	molecule	molecule	NOUN
eurjchem-2160	118	49	.	.	PUNCT
eurjchem-2160	119	1	figure	figure	NOUN
eurjchem-2160	119	2	3	3	NUM
eurjchem-2160	119	3	.	.	PUNCT
eurjchem-2160	119	4	optimized	optimize	VERB
eurjchem-2160	119	5	geometry	geometry	NOUN
eurjchem-2160	119	6	of	of	ADP
eurjchem-2160	119	7	the	the	DET
eurjchem-2160	119	8	2ppt	2ppt	NUM
eurjchem-2160	119	9	.	.	PUNCT
eurjchem-2160	120	1	the	the	DET
eurjchem-2160	120	2	extracted	extract	VERB
eurjchem-2160	120	3	data	datum	NOUN
eurjchem-2160	120	4	from	from	ADP
eurjchem-2160	120	5	x	x	ADJ
eurjchem-2160	120	6	-	-	NOUN
eurjchem-2160	120	7	ray	ray	NOUN
eurjchem-2160	120	8	analysis	analysis	NOUN
eurjchem-2160	120	9	,	,	PUNCT
eurjchem-2160	120	10	collected	collect	VERB
eurjchem-2160	120	11	reflections	reflection	NOUN
eurjchem-2160	120	12	and	and	CCONJ
eurjchem-2160	120	13	other	other	ADJ
eurjchem-2160	120	14	parameters	parameter	NOUN
eurjchem-2160	120	15	of	of	ADP
eurjchem-2160	120	16	the	the	DET
eurjchem-2160	120	17	final	final	ADJ
eurjchem-2160	120	18	refinement	refinement	NOUN
eurjchem-2160	120	19	are	be	AUX
eurjchem-2160	120	20	reported	report	VERB
eurjchem-2160	120	21	in	in	ADP
eurjchem-2160	120	22	table	table	NOUN
eurjchem-2160	120	23	1	1	NUM
eurjchem-2160	120	24	.	.	PUNCT
eurjchem-2160	121	1	bond	bond	NOUN
eurjchem-2160	121	2	lengths	length	NOUN
eurjchem-2160	121	3	and	and	CCONJ
eurjchem-2160	121	4	angles	angle	NOUN
eurjchem-2160	121	5	of	of	ADP
eurjchem-2160	121	6	2ppt	2ppt	NUM
eurjchem-2160	121	7	are	be	AUX
eurjchem-2160	121	8	given	give	VERB
eurjchem-2160	121	9	in	in	ADP
eurjchem-2160	121	10	table	table	NOUN
eurjchem-2160	121	11	2	2	NUM
eurjchem-2160	121	12	.	.	PUNCT
eurjchem-2160	122	1	the	the	DET
eurjchem-2160	122	2	molecular	molecular	ADJ
eurjchem-2160	122	3	structure	structure	NOUN
eurjchem-2160	122	4	of	of	ADP
eurjchem-2160	122	5	2ppt	2ppt	PROPN
eurjchem-2160	122	6	is	be	AUX
eurjchem-2160	122	7	given	give	VERB
eurjchem-2160	122	8	in	in	ADP
eurjchem-2160	122	9	figure	figure	NOUN
eurjchem-2160	122	10	1	1	NUM
eurjchem-2160	122	11	.	.	PUNCT
eurjchem-2160	123	1	the	the	DET
eurjchem-2160	123	2	packing	packing	NOUN
eurjchem-2160	123	3	diagram	diagram	NOUN
eurjchem-2160	123	4	of	of	ADP
eurjchem-2160	123	5	the	the	DET
eurjchem-2160	123	6	2ppt	2ppt	NUM
eurjchem-2160	123	7	molecule	molecule	NOUN
eurjchem-2160	123	8	is	be	AUX
eurjchem-2160	123	9	shown	show	VERB
eurjchem-2160	123	10	in	in	ADP
eurjchem-2160	123	11	figure	figure	NOUN
eurjchem-2160	123	12	2	2	NUM
eurjchem-2160	123	13	.	.	PUNCT
eurjchem-2160	123	14	single	single	ADJ
eurjchem-2160	123	15	crystal	crystal	PROPN
eurjchem-2160	123	16	xrd	xrd	NOUN
eurjchem-2160	123	17	analysis	analysis	NOUN
eurjchem-2160	123	18	of	of	ADP
eurjchem-2160	123	19	2ppt	2ppt	NUM
eurjchem-2160	123	20	shows	show	VERB
eurjchem-2160	123	21	that	that	SCONJ
eurjchem-2160	123	22	in	in	ADP
eurjchem-2160	123	23	the	the	DET
eurjchem-2160	123	24	triazolone	triazolone	NOUN
eurjchem-2160	123	25	ring	ring	NOUN
eurjchem-2160	123	26	distance	distance	NOUN
eurjchem-2160	123	27	n3	n3	NOUN
eurjchem-2160	123	28	-	-	PUNCT
eurjchem-2160	123	29	c9	c9	NOUN
eurjchem-2160	123	30	(	(	PUNCT
eurjchem-2160	123	31	1.2871(15	1.2871(15	NUM
eurjchem-2160	123	32	)	)	PUNCT
eurjchem-2160	123	33	å	å	NOUN
eurjchem-2160	123	34	)	)	PUNCT
eurjchem-2160	123	35	is	be	AUX
eurjchem-2160	123	36	smaller	small	ADJ
eurjchem-2160	123	37	than	than	ADP
eurjchem-2160	123	38	that	that	PRON
eurjchem-2160	123	39	of	of	ADP
eurjchem-2160	123	40	n1	n1	NOUN
eurjchem-2160	123	41	-	-	PUNCT
eurjchem-2160	123	42	c4	c4	NOUN
eurjchem-2160	123	43	(	(	PUNCT
eurjchem-2160	123	44	1.3783(13	1.3783(13	NUM
eurjchem-2160	123	45	)	)	PUNCT
eurjchem-2160	123	46	å	å	NOUN
eurjchem-2160	123	47	)	)	PUNCT
eurjchem-2160	123	48	,	,	PUNCT
eurjchem-2160	123	49	which	which	PRON
eurjchem-2160	123	50	in	in	ADP
eurjchem-2160	123	51	turn	turn	NOUN
eurjchem-2160	123	52	signifies	signify	VERB
eurjchem-2160	123	53	the	the	DET
eurjchem-2160	123	54	double	double	ADJ
eurjchem-2160	123	55	bond	bond	NOUN
eurjchem-2160	123	56	between	between	ADP
eurjchem-2160	123	57	n3	n3	NOUN
eurjchem-2160	123	58	and	and	CCONJ
eurjchem-2160	123	59	c9	c9	NOUN
eurjchem-2160	123	60	.	.	PUNCT
eurjchem-2160	124	1	akin	akin	ADJ
eurjchem-2160	124	2	bonds	bond	NOUN
eurjchem-2160	124	3	n1	n1	NOUN
eurjchem-2160	124	4	-	-	PUNCT
eurjchem-2160	124	5	c4	c4	NOUN
eurjchem-2160	124	6	and	and	CCONJ
eurjchem-2160	124	7	n2	n2	ADJ
eurjchem-2160	124	8	-	-	PUNCT
eurjchem-2160	124	9	c4	c4	NOUN
eurjchem-2160	124	10	having	have	VERB
eurjchem-2160	124	11	distances	distance	NOUN
eurjchem-2160	124	12	of	of	ADP
eurjchem-2160	124	13	1.3783(13	1.3783(13	NUM
eurjchem-2160	124	14	)	)	PUNCT
eurjchem-2160	124	15	and	and	CCONJ
eurjchem-2160	124	16	1.3738(13	1.3738(13	NUM
eurjchem-2160	124	17	)	)	PUNCT
eurjchem-2160	124	18	å	å	NOUN
eurjchem-2160	124	19	,	,	PUNCT
eurjchem-2160	124	20	respectively	respectively	ADV
eurjchem-2160	124	21	,	,	PUNCT
eurjchem-2160	124	22	are	be	AUX
eurjchem-2160	124	23	single	single	ADJ
eurjchem-2160	124	24	bonds	bond	NOUN
eurjchem-2160	124	25	as	as	SCONJ
eurjchem-2160	124	26	they	they	PRON
eurjchem-2160	124	27	are	be	AUX
eurjchem-2160	124	28	greater	great	ADJ
eurjchem-2160	124	29	than	than	ADP
eurjchem-2160	124	30	n3	n3	NOUN
eurjchem-2160	124	31	-	-	PUNCT
eurjchem-2160	124	32	c9	c9	NOUN
eurjchem-2160	124	33	bond	bond	NOUN
eurjchem-2160	124	34	.	.	PUNCT
eurjchem-2160	125	1	the	the	DET
eurjchem-2160	125	2	distance	distance	NOUN
eurjchem-2160	125	3	c1	c1	PROPN
eurjchem-2160	125	4	-	-	PUNCT
eurjchem-2160	125	5	c2	c2	PROPN
eurjchem-2160	125	6	(	(	PUNCT
eurjchem-2160	125	7	1.1710(19	1.1710(19	NUM
eurjchem-2160	125	8	)	)	PUNCT
eurjchem-2160	125	9	å	å	NOUN
eurjchem-2160	125	10	)	)	PUNCT
eurjchem-2160	125	11	is	be	AUX
eurjchem-2160	125	12	clearly	clearly	ADV
eurjchem-2160	125	13	a	a	DET
eurjchem-2160	125	14	triple	triple	ADJ
eurjchem-2160	125	15	bond	bond	NOUN
eurjchem-2160	125	16	.	.	PUNCT
eurjchem-2160	126	1	in	in	ADP
eurjchem-2160	126	2	the	the	DET
eurjchem-2160	126	3	1,2,4	1,2,4	NUM
eurjchem-2160	126	4	-	-	PUNCT
eurjchem-2160	126	5	triazolone	triazolone	NOUN
eurjchem-2160	126	6	ring	ring	NOUN
eurjchem-2160	126	7	the	the	DET
eurjchem-2160	126	8	sum	sum	NOUN
eurjchem-2160	126	9	of	of	ADP
eurjchem-2160	126	10	the	the	DET
eurjchem-2160	126	11	bond	bond	NOUN
eurjchem-2160	126	12	angles	angle	VERB
eurjchem-2160	126	13	o1c4	o1c4	NOUN
eurjchem-2160	126	14	-	-	PUNCT
eurjchem-2160	126	15	n1	n1	NOUN
eurjchem-2160	126	16	(	(	PUNCT
eurjchem-2160	126	17	127.20(10	127.20(10	NUM
eurjchem-2160	126	18	)	)	PUNCT
eurjchem-2160	126	19	°	°	NUM
eurjchem-2160	126	20	)	)	PUNCT
eurjchem-2160	126	21	,	,	PUNCT
eurjchem-2160	126	22	o1	o1	NOUN
eurjchem-2160	126	23	-	-	PUNCT
eurjchem-2160	126	24	c4	c4	NOUN
eurjchem-2160	126	25	-	-	PUNCT
eurjchem-2160	126	26	n2	n2	NOUN
eurjchem-2160	126	27	(	(	PUNCT
eurjchem-2160	126	28	129.69(10	129.69(10	NUM
eurjchem-2160	126	29	)	)	PUNCT
eurjchem-2160	126	30	°	°	NUM
eurjchem-2160	126	31	)	)	PUNCT
eurjchem-2160	126	32	and	and	CCONJ
eurjchem-2160	126	33	n2	n2	ADJ
eurjchem-2160	126	34	-	-	PUNCT
eurjchem-2160	126	35	c4	c4	NOUN
eurjchem-2160	126	36	-	-	PUNCT
eurjchem-2160	126	37	n1	n1	NOUN
eurjchem-2160	126	38	(	(	PUNCT
eurjchem-2160	126	39	103.11(8	103.11(8	NUM
eurjchem-2160	126	40	)	)	PUNCT
eurjchem-2160	126	41	°	°	NOUN
eurjchem-2160	126	42	)	)	PUNCT
eurjchem-2160	126	43	is	be	AUX
eurjchem-2160	126	44	clearly	clearly	ADV
eurjchem-2160	126	45	a	a	DET
eurjchem-2160	126	46	360	360	NUM
eurjchem-2160	126	47	°	°	NOUN
eurjchem-2160	126	48	which	which	PRON
eurjchem-2160	126	49	confirms	confirm	VERB
eurjchem-2160	126	50	the	the	DET
eurjchem-2160	126	51	sp2	sp2	NOUN
eurjchem-2160	126	52	hybridization	hybridization	NOUN
eurjchem-2160	126	53	of	of	ADP
eurjchem-2160	126	54	the	the	DET
eurjchem-2160	126	55	c4	c4	NOUN
eurjchem-2160	126	56	carbonyl	carbonyl	NOUN
eurjchem-2160	126	57	carbon	carbon	NOUN
eurjchem-2160	126	58	atom	atom	NOUN
eurjchem-2160	126	59	.	.	PUNCT
eurjchem-2160	127	1	the	the	DET
eurjchem-2160	127	2	slightly	slightly	ADV
eurjchem-2160	127	3	deviated	deviate	VERB
eurjchem-2160	127	4	bond	bond	NOUN
eurjchem-2160	127	5	angle	angle	NOUN
eurjchem-2160	127	6	c1	c1	PROPN
eurjchem-2160	127	7	-	-	PUNCT
eurjchem-2160	127	8	c2	c2	PROPN
eurjchem-2160	127	9	-	-	PUNCT
eurjchem-2160	127	10	c3	c3	PROPN
eurjchem-2160	127	11	(	(	PUNCT
eurjchem-2160	127	12	177.84(14	177.84(14	NOUN
eurjchem-2160	127	13	)	)	PUNCT
eurjchem-2160	127	14	°	°	NUM
eurjchem-2160	127	15	)	)	PUNCT
eurjchem-2160	127	16	from	from	ADP
eurjchem-2160	127	17	180	180	NUM
eurjchem-2160	127	18	°	°	NOUN
eurjchem-2160	127	19	confirms	confirm	VERB
eurjchem-2160	127	20	the	the	DET
eurjchem-2160	127	21	presence	presence	NOUN
eurjchem-2160	127	22	of	of	ADP
eurjchem-2160	127	23	a	a	DET
eurjchem-2160	127	24	triple	triple	ADJ
eurjchem-2160	127	25	bond	bond	NOUN
eurjchem-2160	127	26	between	between	ADP
eurjchem-2160	127	27	c1	c1	PROPN
eurjchem-2160	127	28	and	and	CCONJ
eurjchem-2160	127	29	c2	c2	PROPN
eurjchem-2160	127	30	.	.	PUNCT
eurjchem-2160	128	1	xrd	xrd	PROPN
eurjchem-2160	128	2	analysis	analysis	NOUN
eurjchem-2160	128	3	of	of	ADP
eurjchem-2160	128	4	2ppt	2ppt	NUM
eurjchem-2160	128	5	confirms	confirm	VERB
eurjchem-2160	128	6	the	the	DET
eurjchem-2160	128	7	presence	presence	NOUN
eurjchem-2160	128	8	of	of	ADP
eurjchem-2160	128	9	intermolecular	intermolecular	ADJ
eurjchem-2160	128	10	and	and	CCONJ
eurjchem-2160	128	11	intramolecular	intramolecular	ADJ
eurjchem-2160	128	12	hydrogen	hydrogen	NOUN
eurjchem-2160	128	13	bonding	bonding	NOUN
eurjchem-2160	128	14	.	.	PUNCT
eurjchem-2160	129	1	the	the	DET
eurjchem-2160	129	2	2ppt	2ppt	NUM
eurjchem-2160	129	3	molecules	molecule	NOUN
eurjchem-2160	129	4	are	be	AUX
eurjchem-2160	129	5	linked	link	VERB
eurjchem-2160	129	6	via	via	ADP
eurjchem-2160	129	7	c(9)-h(9)···o(1	c(9)-h(9)···o(1	NOUN
eurjchem-2160	129	8	)	)	PUNCT
eurjchem-2160	129	9	intermolecular	intermolecular	ADJ
eurjchem-2160	129	10	hydrogen	hydrogen	NOUN
eurjchem-2160	129	11	bond	bond	NOUN
eurjchem-2160	129	12	,	,	PUNCT
eurjchem-2160	129	13	which	which	PRON
eurjchem-2160	129	14	further	far	ADV
eurjchem-2160	129	15	shows	show	VERB
eurjchem-2160	129	16	the	the	DET
eurjchem-2160	129	17	presence	presence	NOUN
eurjchem-2160	129	18	of	of	ADP
eurjchem-2160	129	19	c(6)h(6)···n(3	c(6)h(6)···n(3	PROPN
eurjchem-2160	129	20	)	)	PUNCT
eurjchem-2160	129	21	and	and	CCONJ
eurjchem-2160	129	22	c(10)-h(10)···o(1	c(10)-h(10)···o(1	NOUN
eurjchem-2160	129	23	)	)	PUNCT
eurjchem-2160	129	24	intramolecular	intramolecular	ADJ
eurjchem-2160	129	25	hydrogen	hydrogen	NOUN
eurjchem-2160	129	26	bonds	bond	NOUN
eurjchem-2160	129	27	.	.	PUNCT
eurjchem-2160	130	1	details	detail	NOUN
eurjchem-2160	130	2	of	of	ADP
eurjchem-2160	130	3	these	these	DET
eurjchem-2160	130	4	interactions	interaction	NOUN
eurjchem-2160	130	5	are	be	AUX
eurjchem-2160	130	6	as	as	SCONJ
eurjchem-2160	130	7	shown	show	VERB
eurjchem-2160	130	8	in	in	ADP
eurjchem-2160	130	9	table	table	NOUN
eurjchem-2160	130	10	3	3	NUM
eurjchem-2160	130	11	.	.	PUNCT
eurjchem-2160	131	1	in	in	ADP
eurjchem-2160	131	2	order	order	NOUN
eurjchem-2160	131	3	to	to	PART
eurjchem-2160	131	4	support	support	VERB
eurjchem-2160	131	5	the	the	DET
eurjchem-2160	131	6	experimental	experimental	ADJ
eurjchem-2160	131	7	parameters	parameter	NOUN
eurjchem-2160	131	8	,	,	PUNCT
eurjchem-2160	131	9	the	the	DET
eurjchem-2160	131	10	molecular	molecular	ADJ
eurjchem-2160	131	11	structure	structure	NOUN
eurjchem-2160	131	12	of	of	ADP
eurjchem-2160	131	13	the	the	DET
eurjchem-2160	131	14	2ppt	2ppt	PROPN
eurjchem-2160	131	15	was	be	AUX
eurjchem-2160	131	16	deployed	deploy	VERB
eurjchem-2160	131	17	for	for	ADP
eurjchem-2160	131	18	theoretical	theoretical	ADJ
eurjchem-2160	131	19	calculations	calculation	NOUN
eurjchem-2160	131	20	and	and	CCONJ
eurjchem-2160	131	21	the	the	DET
eurjchem-2160	131	22	molecular	molecular	ADJ
eurjchem-2160	131	23	geometry	geometry	NOUN
eurjchem-2160	131	24	was	be	AUX
eurjchem-2160	131	25	optimized	optimize	VERB
eurjchem-2160	131	26	using	use	VERB
eurjchem-2160	131	27	dft	dft	PROPN
eurjchem-2160	131	28	in	in	ADP
eurjchem-2160	131	29	ground	ground	NOUN
eurjchem-2160	131	30	state	state	NOUN
eurjchem-2160	131	31	(	(	PUNCT
eurjchem-2160	131	32	figure	figure	NOUN
eurjchem-2160	131	33	3	3	NUM
eurjchem-2160	131	34	)	)	PUNCT
eurjchem-2160	131	35	.	.	PUNCT
eurjchem-2160	132	1	the	the	DET
eurjchem-2160	132	2	optimized	optimize	VERB
eurjchem-2160	132	3	parameters	parameter	NOUN
eurjchem-2160	132	4	(	(	PUNCT
eurjchem-2160	132	5	bond	bond	NOUN
eurjchem-2160	132	6	lengths	length	NOUN
eurjchem-2160	132	7	and	and	CCONJ
eurjchem-2160	132	8	angles	angle	NOUN
eurjchem-2160	132	9	)	)	PUNCT
eurjchem-2160	132	10	are	be	AUX
eurjchem-2160	132	11	compared	compare	VERB
eurjchem-2160	132	12	with	with	ADP
eurjchem-2160	132	13	those	those	PRON
eurjchem-2160	132	14	of	of	ADP
eurjchem-2160	132	15	the	the	DET
eurjchem-2160	132	16	experimental	experimental	ADJ
eurjchem-2160	132	17	values	value	NOUN
eurjchem-2160	132	18	(	(	PUNCT
eurjchem-2160	132	19	table	table	NOUN
eurjchem-2160	132	20	2	2	NUM
eurjchem-2160	132	21	)	)	PUNCT
eurjchem-2160	132	22	.	.	PUNCT
eurjchem-2160	133	1	however	however	ADV
eurjchem-2160	133	2	,	,	PUNCT
eurjchem-2160	133	3	a	a	DET
eurjchem-2160	133	4	very	very	ADV
eurjchem-2160	133	5	minor	minor	ADJ
eurjchem-2160	133	6	difference	difference	NOUN
eurjchem-2160	133	7	that	that	PRON
eurjchem-2160	133	8	occurred	occur	VERB
eurjchem-2160	133	9	between	between	ADP
eurjchem-2160	133	10	the	the	DET
eurjchem-2160	133	11	theoretical	theoretical	ADJ
eurjchem-2160	133	12	and	and	CCONJ
eurjchem-2160	133	13	experimental	experimental	ADJ
eurjchem-2160	133	14	values	value	NOUN
eurjchem-2160	133	15	which	which	PRON
eurjchem-2160	133	16	is	be	AUX
eurjchem-2160	133	17	due	due	ADJ
eurjchem-2160	133	18	to	to	ADP
eurjchem-2160	133	19	the	the	DET
eurjchem-2160	133	20	fact	fact	NOUN
eurjchem-2160	133	21	that	that	SCONJ
eurjchem-2160	133	22	the	the	DET
eurjchem-2160	133	23	theoretical	theoretical	ADJ
eurjchem-2160	133	24	results	result	NOUN
eurjchem-2160	133	25	correspond	correspond	VERB
eurjchem-2160	133	26	to	to	ADP
eurjchem-2160	133	27	the	the	DET
eurjchem-2160	133	28	isolated	isolate	VERB
eurjchem-2160	133	29	gaseous	gaseous	ADJ
eurjchem-2160	133	30	phase	phase	NOUN
eurjchem-2160	133	31	and	and	CCONJ
eurjchem-2160	133	32	the	the	DET
eurjchem-2160	133	33	experimental	experimental	ADJ
eurjchem-2160	133	34	data	datum	NOUN
eurjchem-2160	133	35	is	be	AUX
eurjchem-2160	133	36	obtained	obtain	VERB
eurjchem-2160	133	37	for	for	ADP
eurjchem-2160	133	38	a	a	DET
eurjchem-2160	133	39	molecule	molecule	NOUN
eurjchem-2160	133	40	in	in	ADP
eurjchem-2160	133	41	solid	solid	ADJ
eurjchem-2160	133	42	phase	phase	NOUN
eurjchem-2160	133	43	.	.	PUNCT
eurjchem-2160	134	1	somagond	somagond	INTJ
eurjchem-2160	134	2	et	et	PROPN
eurjchem-2160	134	3	al	al	PROPN
eurjchem-2160	134	4	.	.	PUNCT
eurjchem-2160	134	5	/	/	SYM
eurjchem-2160	134	6	european	european	PROPN
eurjchem-2160	134	7	journal	journal	PROPN
eurjchem-2160	134	8	of	of	ADP
eurjchem-2160	134	9	chemistry	chemistry	NOUN
eurjchem-2160	134	10	12	12	NUM
eurjchem-2160	134	11	(	(	PUNCT
eurjchem-2160	134	12	4	4	NUM
eurjchem-2160	134	13	)	)	PUNCT
eurjchem-2160	134	14	(	(	PUNCT
eurjchem-2160	134	15	2021	2021	NUM
eurjchem-2160	134	16	)	)	PUNCT
eurjchem-2160	134	17	459	459	NUM
eurjchem-2160	134	18	-	-	SYM
eurjchem-2160	134	19	468	468	NUM
eurjchem-2160	134	20	463	463	NUM
eurjchem-2160	134	21	2021	2021	NUM
eurjchem-2160	134	22	–	–	PUNCT
eurjchem-2160	134	23	european	european	ADJ
eurjchem-2160	134	24	journal	journal	NOUN
eurjchem-2160	134	25	of	of	ADP
eurjchem-2160	134	26	chemistry	chemistry	NOUN
eurjchem-2160	134	27	–	–	PUNCT
eurjchem-2160	134	28	cc	cc	NOUN
eurjchem-2160	134	29	by	by	ADP
eurjchem-2160	134	30	nc	nc	PROPN
eurjchem-2160	134	31	–	–	PUNCT
eurjchem-2160	134	32	doi	doi	NOUN
eurjchem-2160	134	33	:	:	PUNCT
eurjchem-2160	134	34	10.5155	10.5155	NUM
eurjchem-2160	134	35	/	/	SYM
eurjchem-2160	134	36	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	134	37	-	-	SYM
eurjchem-2160	134	38	468.2160	468.2160	NUM
eurjchem-2160	134	39	figure	figure	NOUN
eurjchem-2160	134	40	4	4	NUM
eurjchem-2160	134	41	.	.	NOUN
eurjchem-2160	134	42	dnorm	dnorm	NOUN
eurjchem-2160	134	43	mapped	map	VERB
eurjchem-2160	134	44	hirshfeld	hirshfeld	PROPN
eurjchem-2160	134	45	surface	surface	NOUN
eurjchem-2160	134	46	for	for	ADP
eurjchem-2160	134	47	representing	represent	VERB
eurjchem-2160	134	48	intercontact	intercontact	NOUN
eurjchem-2160	134	49	of	of	ADP
eurjchem-2160	134	50	2ppt	2ppt	NUM
eurjchem-2160	134	51	with	with	ADP
eurjchem-2160	134	52	different	different	ADJ
eurjchem-2160	134	53	orientations	orientation	NOUN
eurjchem-2160	134	54	.	.	PUNCT
eurjchem-2160	135	1	3.2	3.2	NUM
eurjchem-2160	135	2	.	.	PUNCT
eurjchem-2160	136	1	hirshfeld	hirshfeld	PROPN
eurjchem-2160	136	2	surface	surface	PROPN
eurjchem-2160	136	3	analyses	analyse	VERB
eurjchem-2160	136	4	intermolecular	intermolecular	ADJ
eurjchem-2160	136	5	attractions	attraction	NOUN
eurjchem-2160	136	6	were	be	AUX
eurjchem-2160	136	7	ascertained	ascertain	VERB
eurjchem-2160	136	8	by	by	ADP
eurjchem-2160	136	9	the	the	DET
eurjchem-2160	136	10	hirshfeld	hirshfeld	PROPN
eurjchem-2160	136	11	surface	surface	PROPN
eurjchem-2160	136	12	computational	computational	ADJ
eurjchem-2160	136	13	analysis	analysis	NOUN
eurjchem-2160	136	14	.	.	PUNCT
eurjchem-2160	137	1	figure	figure	NOUN
eurjchem-2160	137	2	4	4	NUM
eurjchem-2160	137	3	represents	represent	VERB
eurjchem-2160	137	4	the	the	DET
eurjchem-2160	137	5	dnorm	dnorm	NOUN
eurjchem-2160	137	6	mapped	map	VERB
eurjchem-2160	137	7	hirshfeld	hirshfeld	PROPN
eurjchem-2160	137	8	surface	surface	NOUN
eurjchem-2160	137	9	using	use	VERB
eurjchem-2160	137	10	red	red	ADJ
eurjchem-2160	137	11	-	-	PUNCT
eurjchem-2160	137	12	blue	blue	ADJ
eurjchem-2160	137	13	-	-	PUNCT
eurjchem-2160	137	14	white	white	ADJ
eurjchem-2160	137	15	color	color	NOUN
eurjchem-2160	137	16	plot	plot	NOUN
eurjchem-2160	137	17	.	.	PUNCT
eurjchem-2160	138	1	the	the	DET
eurjchem-2160	138	2	red	red	ADJ
eurjchem-2160	138	3	color	color	NOUN
eurjchem-2160	138	4	region	region	NOUN
eurjchem-2160	138	5	with	with	ADP
eurjchem-2160	138	6	-dnorm	-dnorm	NOUN
eurjchem-2160	138	7	value	value	NOUN
eurjchem-2160	138	8	corresponds	correspond	VERB
eurjchem-2160	138	9	to	to	ADP
eurjchem-2160	138	10	the	the	DET
eurjchem-2160	138	11	closer	close	ADJ
eurjchem-2160	138	12	contacts	contact	NOUN
eurjchem-2160	138	13	and	and	CCONJ
eurjchem-2160	138	14	the	the	DET
eurjchem-2160	138	15	longer	long	ADJ
eurjchem-2160	138	16	contacts	contact	NOUN
eurjchem-2160	138	17	represent	represent	VERB
eurjchem-2160	138	18	the	the	DET
eurjchem-2160	138	19	blue	blue	ADJ
eurjchem-2160	138	20	region	region	NOUN
eurjchem-2160	138	21	with	with	ADP
eurjchem-2160	138	22	+	+	ADJ
eurjchem-2160	138	23	dnorm	dnorm	ADJ
eurjchem-2160	138	24	values	value	NOUN
eurjchem-2160	138	25	,	,	PUNCT
eurjchem-2160	138	26	and	and	CCONJ
eurjchem-2160	138	27	the	the	DET
eurjchem-2160	138	28	dnorm	dnorm	NOUN
eurjchem-2160	138	29	=	=	SYM
eurjchem-2160	138	30	0	0	NUM
eurjchem-2160	138	31	indicates	indicate	VERB
eurjchem-2160	138	32	the	the	DET
eurjchem-2160	138	33	white	white	ADJ
eurjchem-2160	138	34	regions	region	NOUN
eurjchem-2160	138	35	[	[	X
eurjchem-2160	138	36	31	31	NUM
eurjchem-2160	138	37	-	-	SYM
eurjchem-2160	138	38	34	34	NUM
eurjchem-2160	138	39	]	]	PUNCT
eurjchem-2160	138	40	.	.	PUNCT
eurjchem-2160	139	1	short	short	ADJ
eurjchem-2160	139	2	interatomic	interatomic	ADJ
eurjchem-2160	139	3	interactions	interaction	NOUN
eurjchem-2160	139	4	result	result	VERB
eurjchem-2160	139	5	into	into	ADP
eurjchem-2160	139	6	dark	dark	ADJ
eurjchem-2160	139	7	red	red	ADJ
eurjchem-2160	139	8	spots	spot	NOUN
eurjchem-2160	139	9	and	and	CCONJ
eurjchem-2160	139	10	the	the	DET
eurjchem-2160	139	11	other	other	ADJ
eurjchem-2160	139	12	interactions	interaction	NOUN
eurjchem-2160	139	13	are	be	AUX
eurjchem-2160	139	14	shown	show	VERB
eurjchem-2160	139	15	as	as	ADP
eurjchem-2160	139	16	light	light	ADJ
eurjchem-2160	139	17	red	red	ADJ
eurjchem-2160	139	18	spots	spot	NOUN
eurjchem-2160	139	19	on	on	ADP
eurjchem-2160	139	20	dnorm	dnorm	NOUN
eurjchem-2160	139	21	surfaces	surface	NOUN
eurjchem-2160	139	22	.	.	PUNCT
eurjchem-2160	140	1	intercontact	intercontact	NOUN
eurjchem-2160	140	2	with	with	ADP
eurjchem-2160	140	3	respect	respect	NOUN
eurjchem-2160	140	4	to	to	ADP
eurjchem-2160	140	5	di	di	NOUN
eurjchem-2160	140	6	and	and	CCONJ
eurjchem-2160	140	7	de	de	ADV
eurjchem-2160	140	8	were	be	AUX
eurjchem-2160	140	9	plotted	plot	VERB
eurjchem-2160	140	10	with	with	ADP
eurjchem-2160	140	11	the	the	DET
eurjchem-2160	140	12	help	help	NOUN
eurjchem-2160	140	13	of	of	ADP
eurjchem-2160	140	14	2d	2d	NOUN
eurjchem-2160	140	15	fingerprint	fingerprint	NOUN
eurjchem-2160	140	16	plots	plot	NOUN
eurjchem-2160	140	17	.	.	PUNCT
eurjchem-2160	141	1	the	the	DET
eurjchem-2160	141	2	molecule	molecule	NOUN
eurjchem-2160	141	3	acts	act	VERB
eurjchem-2160	141	4	as	as	ADP
eurjchem-2160	141	5	a	a	DET
eurjchem-2160	141	6	donor	donor	NOUN
eurjchem-2160	141	7	if	if	SCONJ
eurjchem-2160	141	8	the	the	DET
eurjchem-2160	141	9	molecule	molecule	NOUN
eurjchem-2160	141	10	shows	show	VERB
eurjchem-2160	141	11	di	di	NOUN
eurjchem-2160	141	12	˂	˂	PROPN
eurjchem-2160	141	13	de	de	X
eurjchem-2160	141	14	and	and	CCONJ
eurjchem-2160	141	15	the	the	DET
eurjchem-2160	141	16	molecule	molecule	NOUN
eurjchem-2160	141	17	acts	act	VERB
eurjchem-2160	141	18	as	as	ADP
eurjchem-2160	141	19	the	the	DET
eurjchem-2160	141	20	acceptor	acceptor	NOUN
eurjchem-2160	141	21	if	if	SCONJ
eurjchem-2160	141	22	di	di	X
eurjchem-2160	141	23	>	>	X
eurjchem-2160	141	24	de	de	X
eurjchem-2160	142	1	[	[	X
eurjchem-2160	142	2	35,36	35,36	NUM
eurjchem-2160	142	3	]	]	PUNCT
eurjchem-2160	142	4	.	.	PUNCT
eurjchem-2160	143	1	red	red	PROPN
eurjchem-2160	143	2	region	region	PROPN
eurjchem-2160	143	3	exhibits	exhibit	VERB
eurjchem-2160	143	4	the	the	DET
eurjchem-2160	143	5	dominant	dominant	ADJ
eurjchem-2160	143	6	interactions	interaction	NOUN
eurjchem-2160	143	7	between	between	ADP
eurjchem-2160	143	8	o	o	NOUN
eurjchem-2160	143	9	and	and	CCONJ
eurjchem-2160	143	10	h	h	NOUN
eurjchem-2160	143	11	as	as	SCONJ
eurjchem-2160	143	12	shown	show	VERB
eurjchem-2160	143	13	in	in	ADP
eurjchem-2160	143	14	figure	figure	NOUN
eurjchem-2160	143	15	4	4	NUM
eurjchem-2160	143	16	.	.	PUNCT
eurjchem-2160	144	1	the	the	DET
eurjchem-2160	144	2	bifurcated	bifurcated	ADJ
eurjchem-2160	144	3	long	long	ADJ
eurjchem-2160	144	4	spikes	spike	NOUN
eurjchem-2160	144	5	resulted	result	VERB
eurjchem-2160	144	6	because	because	SCONJ
eurjchem-2160	144	7	of	of	ADP
eurjchem-2160	144	8	strong	strong	ADJ
eurjchem-2160	144	9	h	h	NOUN
eurjchem-2160	144	10	-	-	PUNCT
eurjchem-2160	144	11	bonds	bond	NOUN
eurjchem-2160	144	12	.	.	PUNCT
eurjchem-2160	145	1	the	the	DET
eurjchem-2160	145	2	outer	outer	ADJ
eurjchem-2160	145	3	spikes	spike	NOUN
eurjchem-2160	145	4	are	be	AUX
eurjchem-2160	145	5	due	due	ADJ
eurjchem-2160	145	6	to	to	ADP
eurjchem-2160	145	7	the	the	DET
eurjchem-2160	145	8	n···h	n···h	PROPN
eurjchem-2160	145	9	type	type	NOUN
eurjchem-2160	145	10	of	of	ADP
eurjchem-2160	145	11	interactions	interaction	NOUN
eurjchem-2160	145	12	and	and	CCONJ
eurjchem-2160	145	13	the	the	DET
eurjchem-2160	145	14	inner	inner	ADJ
eurjchem-2160	145	15	spikes	spike	NOUN
eurjchem-2160	145	16	are	be	AUX
eurjchem-2160	145	17	the	the	DET
eurjchem-2160	145	18	result	result	NOUN
eurjchem-2160	145	19	of	of	ADP
eurjchem-2160	145	20	o···h	o···h	NOUN
eurjchem-2160	145	21	interactions	interaction	NOUN
eurjchem-2160	145	22	.	.	PUNCT
eurjchem-2160	146	1	the	the	DET
eurjchem-2160	146	2	spikes	spike	NOUN
eurjchem-2160	146	3	closer	close	ADV
eurjchem-2160	146	4	to	to	ADP
eurjchem-2160	146	5	de	de	X
eurjchem-2160	146	6	axis	axis	NOUN
eurjchem-2160	146	7	illustrate	illustrate	VERB
eurjchem-2160	146	8	the	the	DET
eurjchem-2160	146	9	interaction	interaction	NOUN
eurjchem-2160	146	10	of	of	ADP
eurjchem-2160	146	11	the	the	DET
eurjchem-2160	146	12	molecule	molecule	NOUN
eurjchem-2160	146	13	as	as	ADP
eurjchem-2160	146	14	a	a	DET
eurjchem-2160	146	15	donor	donor	NOUN
eurjchem-2160	146	16	,	,	PUNCT
eurjchem-2160	146	17	whereas	whereas	SCONJ
eurjchem-2160	146	18	the	the	DET
eurjchem-2160	146	19	spikes	spike	NOUN
eurjchem-2160	146	20	on	on	ADP
eurjchem-2160	146	21	the	the	DET
eurjchem-2160	146	22	opposite	opposite	ADJ
eurjchem-2160	146	23	end	end	NOUN
eurjchem-2160	146	24	(	(	PUNCT
eurjchem-2160	146	25	ie	ie	X
eurjchem-2160	146	26	.	.	PROPN
eurjchem-2160	146	27	,	,	PUNCT
eurjchem-2160	146	28	near	near	ADP
eurjchem-2160	146	29	di	di	NOUN
eurjchem-2160	146	30	axis	axis	NOUN
eurjchem-2160	146	31	)	)	PUNCT
eurjchem-2160	146	32	illustrates	illustrate	VERB
eurjchem-2160	146	33	the	the	DET
eurjchem-2160	146	34	interactions	interaction	NOUN
eurjchem-2160	146	35	of	of	ADP
eurjchem-2160	146	36	the	the	DET
eurjchem-2160	146	37	molecule	molecule	NOUN
eurjchem-2160	146	38	as	as	ADP
eurjchem-2160	146	39	an	an	DET
eurjchem-2160	146	40	acceptor	acceptor	NOUN
eurjchem-2160	146	41	.	.	PUNCT
eurjchem-2160	147	1	the	the	DET
eurjchem-2160	147	2	little	little	ADJ
eurjchem-2160	147	3	spike	spike	NOUN
eurjchem-2160	147	4	in	in	ADP
eurjchem-2160	147	5	between	between	ADP
eurjchem-2160	147	6	two	two	NUM
eurjchem-2160	147	7	extreme	extreme	ADJ
eurjchem-2160	147	8	bifurcated	bifurcated	ADJ
eurjchem-2160	147	9	spike	spike	NOUN
eurjchem-2160	147	10	represents	represent	VERB
eurjchem-2160	147	11	h	h	ADJ
eurjchem-2160	147	12	-	-	PUNCT
eurjchem-2160	147	13	h	h	NOUN
eurjchem-2160	147	14	type	type	NOUN
eurjchem-2160	147	15	of	of	ADP
eurjchem-2160	147	16	interactions	interaction	NOUN
eurjchem-2160	147	17	.	.	PUNCT
eurjchem-2160	148	1	the	the	DET
eurjchem-2160	148	2	percentage	percentage	NOUN
eurjchem-2160	148	3	contributions	contribution	NOUN
eurjchem-2160	148	4	of	of	ADP
eurjchem-2160	148	5	various	various	ADJ
eurjchem-2160	148	6	intermolecular	intermolecular	ADJ
eurjchem-2160	148	7	contacts	contact	NOUN
eurjchem-2160	148	8	to	to	ADP
eurjchem-2160	148	9	the	the	DET
eurjchem-2160	148	10	hirshfeld	hirshfeld	PROPN
eurjchem-2160	148	11	surface	surface	NOUN
eurjchem-2160	148	12	have	have	AUX
eurjchem-2160	148	13	been	be	AUX
eurjchem-2160	148	14	represented	represent	VERB
eurjchem-2160	148	15	in	in	ADP
eurjchem-2160	148	16	figure	figure	NOUN
eurjchem-2160	148	17	5	5	NUM
eurjchem-2160	148	18	.	.	PUNCT
eurjchem-2160	149	1	we	we	PRON
eurjchem-2160	149	2	observed	observe	VERB
eurjchem-2160	149	3	that	that	SCONJ
eurjchem-2160	149	4	the	the	DET
eurjchem-2160	149	5	maximum	maximum	ADJ
eurjchem-2160	149	6	contribution	contribution	NOUN
eurjchem-2160	149	7	to	to	PART
eurjchem-2160	149	8	hirshfeld	hirshfeld	PROPN
eurjchem-2160	149	9	surface	surface	NOUN
eurjchem-2160	149	10	was	be	AUX
eurjchem-2160	149	11	from	from	ADP
eurjchem-2160	149	12	h	h	ADJ
eurjchem-2160	149	13	-	-	PUNCT
eurjchem-2160	149	14	h	h	NOUN
eurjchem-2160	149	15	interaction	interaction	NOUN
eurjchem-2160	149	16	which	which	PRON
eurjchem-2160	149	17	was	be	AUX
eurjchem-2160	149	18	about	about	ADV
eurjchem-2160	149	19	39.8	39.8	NUM
eurjchem-2160	149	20	%	%	NOUN
eurjchem-2160	149	21	.	.	PUNCT
eurjchem-2160	150	1	this	this	PRON
eurjchem-2160	150	2	was	be	AUX
eurjchem-2160	150	3	followed	follow	VERB
eurjchem-2160	150	4	by	by	ADP
eurjchem-2160	150	5	contributions	contribution	NOUN
eurjchem-2160	150	6	from	from	ADP
eurjchem-2160	150	7	c	c	NOUN
eurjchem-2160	150	8	-	-	PUNCT
eurjchem-2160	150	9	h	h	NOUN
eurjchem-2160	150	10	,	,	PUNCT
eurjchem-2160	150	11	o	o	NOUN
eurjchem-2160	150	12	-	-	NOUN
eurjchem-2160	150	13	h	h	NOUN
eurjchem-2160	150	14	,	,	PUNCT
eurjchem-2160	150	15	and	and	CCONJ
eurjchem-2160	150	16	n	n	CCONJ
eurjchem-2160	150	17	-	-	PUNCT
eurjchem-2160	150	18	h	h	NOUN
eurjchem-2160	150	19	which	which	PRON
eurjchem-2160	150	20	were	be	AUX
eurjchem-2160	150	21	found	find	VERB
eurjchem-2160	150	22	to	to	PART
eurjchem-2160	150	23	be	be	AUX
eurjchem-2160	150	24	29.0	29.0	NUM
eurjchem-2160	150	25	,	,	PUNCT
eurjchem-2160	150	26	10.4	10.4	NUM
eurjchem-2160	150	27	and	and	CCONJ
eurjchem-2160	150	28	9.3	9.3	NUM
eurjchem-2160	150	29	%	%	NOUN
eurjchem-2160	150	30	,	,	PUNCT
eurjchem-2160	150	31	respectively	respectively	ADV
eurjchem-2160	150	32	.	.	PUNCT
eurjchem-2160	151	1	3.3	3.3	NUM
eurjchem-2160	151	2	.	.	PUNCT
eurjchem-2160	152	1	molecular	molecular	ADJ
eurjchem-2160	152	2	electrostatic	electrostatic	ADJ
eurjchem-2160	152	3	potential	potential	ADJ
eurjchem-2160	152	4	map	map	NOUN
eurjchem-2160	152	5	molecular	molecular	ADJ
eurjchem-2160	152	6	electrostatic	electrostatic	ADJ
eurjchem-2160	152	7	potential	potential	NOUN
eurjchem-2160	152	8	(	(	PUNCT
eurjchem-2160	152	9	mep	mep	PROPN
eurjchem-2160	152	10	)	)	PUNCT
eurjchem-2160	152	11	is	be	AUX
eurjchem-2160	152	12	an	an	DET
eurjchem-2160	152	13	important	important	ADJ
eurjchem-2160	152	14	concept	concept	NOUN
eurjchem-2160	152	15	in	in	ADP
eurjchem-2160	152	16	molecular	molecular	ADJ
eurjchem-2160	152	17	modelling	modelling	NOUN
eurjchem-2160	152	18	calculations	calculation	NOUN
eurjchem-2160	152	19	as	as	SCONJ
eurjchem-2160	152	20	it	it	PRON
eurjchem-2160	152	21	provides	provide	VERB
eurjchem-2160	152	22	accurate	accurate	ADJ
eurjchem-2160	152	23	information	information	NOUN
eurjchem-2160	152	24	on	on	ADP
eurjchem-2160	152	25	the	the	DET
eurjchem-2160	152	26	active	active	ADJ
eurjchem-2160	152	27	sites	site	NOUN
eurjchem-2160	152	28	of	of	ADP
eurjchem-2160	152	29	chemical	chemical	NOUN
eurjchem-2160	152	30	entities	entity	NOUN
eurjchem-2160	152	31	.	.	PUNCT
eurjchem-2160	153	1	it	it	PRON
eurjchem-2160	153	2	is	be	AUX
eurjchem-2160	153	3	crucial	crucial	ADJ
eurjchem-2160	153	4	in	in	ADP
eurjchem-2160	153	5	assessing	assess	VERB
eurjchem-2160	153	6	chemical	chemical	NOUN
eurjchem-2160	153	7	addition	addition	NOUN
eurjchem-2160	153	8	nature	nature	NOUN
eurjchem-2160	153	9	by	by	ADP
eurjchem-2160	153	10	which	which	PRON
eurjchem-2160	153	11	a	a	DET
eurjchem-2160	153	12	chemical	chemical	NOUN
eurjchem-2160	153	13	structure	structure	NOUN
eurjchem-2160	153	14	is	be	AUX
eurjchem-2160	153	15	most	most	ADV
eurjchem-2160	153	16	probable	probable	ADJ
eurjchem-2160	153	17	to	to	PART
eurjchem-2160	153	18	go	go	VERB
eurjchem-2160	153	19	through	through	ADV
eurjchem-2160	153	20	.	.	PUNCT
eurjchem-2160	154	1	molecular	molecular	ADJ
eurjchem-2160	154	2	electrostatic	electrostatic	ADJ
eurjchem-2160	154	3	potential	potential	ADJ
eurjchem-2160	154	4	maps	map	NOUN
eurjchem-2160	154	5	are	be	AUX
eurjchem-2160	154	6	the	the	DET
eurjchem-2160	154	7	peripheral	peripheral	ADJ
eurjchem-2160	154	8	area	area	NOUN
eurjchem-2160	154	9	of	of	ADP
eurjchem-2160	154	10	a	a	DET
eurjchem-2160	154	11	structure	structure	NOUN
eurjchem-2160	154	12	resulted	result	VERB
eurjchem-2160	154	13	from	from	ADP
eurjchem-2160	154	14	a	a	DET
eurjchem-2160	154	15	group	group	NOUN
eurjchem-2160	154	16	of	of	ADP
eurjchem-2160	154	17	intersecting	intersecting	ADJ
eurjchem-2160	154	18	spheres	sphere	NOUN
eurjchem-2160	154	19	,	,	PUNCT
eurjchem-2160	154	20	where	where	SCONJ
eurjchem-2160	154	21	their	their	PRON
eurjchem-2160	154	22	centers	center	NOUN
eurjchem-2160	154	23	are	be	AUX
eurjchem-2160	154	24	aligned	align	VERB
eurjchem-2160	154	25	with	with	ADP
eurjchem-2160	154	26	the	the	DET
eurjchem-2160	154	27	nucleus	nucleus	NOUN
eurjchem-2160	154	28	of	of	ADP
eurjchem-2160	154	29	every	every	DET
eurjchem-2160	154	30	atom	atom	NOUN
eurjchem-2160	154	31	.	.	PUNCT
eurjchem-2160	155	1	these	these	DET
eurjchem-2160	155	2	spheres	sphere	NOUN
eurjchem-2160	155	3	are	be	AUX
eurjchem-2160	155	4	formed	form	VERB
eurjchem-2160	155	5	from	from	ADP
eurjchem-2160	155	6	van	van	PROPN
eurjchem-2160	155	7	der	der	NOUN
eurjchem-2160	155	8	waals	waal	NOUN
eurjchem-2160	155	9	radii	radius	NOUN
eurjchem-2160	155	10	of	of	ADP
eurjchem-2160	155	11	the	the	DET
eurjchem-2160	155	12	interested	interested	ADJ
eurjchem-2160	155	13	atoms	atom	NOUN
eurjchem-2160	155	14	.	.	PUNCT
eurjchem-2160	156	1	also	also	ADV
eurjchem-2160	156	2	,	,	PUNCT
eurjchem-2160	156	3	mep	mep	PROPN
eurjchem-2160	156	4	maps	map	NOUN
eurjchem-2160	156	5	explain	explain	VERB
eurjchem-2160	156	6	valuable	valuable	ADJ
eurjchem-2160	156	7	information	information	NOUN
eurjchem-2160	156	8	about	about	ADP
eurjchem-2160	156	9	the	the	DET
eurjchem-2160	156	10	interaction	interaction	NOUN
eurjchem-2160	156	11	,	,	PUNCT
eurjchem-2160	156	12	active	active	ADJ
eurjchem-2160	156	13	sites	site	NOUN
eurjchem-2160	156	14	as	as	ADV
eurjchem-2160	156	15	well	well	ADV
eurjchem-2160	156	16	as	as	ADP
eurjchem-2160	156	17	resolving	resolve	VERB
eurjchem-2160	156	18	the	the	DET
eurjchem-2160	156	19	nature	nature	NOUN
eurjchem-2160	156	20	of	of	ADP
eurjchem-2160	156	21	chemical	chemical	ADJ
eurjchem-2160	156	22	addition	addition	NOUN
eurjchem-2160	156	23	,	,	PUNCT
eurjchem-2160	156	24	through	through	ADP
eurjchem-2160	156	25	which	which	PRON
eurjchem-2160	156	26	a	a	DET
eurjchem-2160	156	27	molecule	molecule	NOUN
eurjchem-2160	156	28	is	be	AUX
eurjchem-2160	156	29	most	most	ADV
eurjchem-2160	156	30	probable	probable	ADJ
eurjchem-2160	156	31	to	to	PART
eurjchem-2160	156	32	undergo	undergo	VERB
eurjchem-2160	156	33	whether	whether	SCONJ
eurjchem-2160	156	34	electrophilic	electrophilic	ADJ
eurjchem-2160	156	35	or	or	CCONJ
eurjchem-2160	156	36	nucleophilic	nucleophilic	ADJ
eurjchem-2160	156	37	addition	addition	NOUN
eurjchem-2160	156	38	[	[	X
eurjchem-2160	156	39	3744	3744	NUM
eurjchem-2160	156	40	]	]	PUNCT
eurjchem-2160	156	41	.	.	PUNCT
eurjchem-2160	157	1	based	base	VERB
eurjchem-2160	157	2	upon	upon	SCONJ
eurjchem-2160	157	3	this	this	DET
eurjchem-2160	157	4	idea	idea	NOUN
eurjchem-2160	157	5	,	,	PUNCT
eurjchem-2160	157	6	molecular	molecular	ADJ
eurjchem-2160	157	7	modelling	modelling	NOUN
eurjchem-2160	157	8	was	be	AUX
eurjchem-2160	157	9	conducted	conduct	VERB
eurjchem-2160	157	10	for	for	ADP
eurjchem-2160	157	11	mapping	map	VERB
eurjchem-2160	157	12	the	the	DET
eurjchem-2160	157	13	molecular	molecular	ADJ
eurjchem-2160	157	14	electrostatic	electrostatic	ADJ
eurjchem-2160	157	15	potential	potential	NOUN
eurjchem-2160	157	16	of	of	ADP
eurjchem-2160	157	17	2ppt	2ppt	NUM
eurjchem-2160	157	18	.	.	PUNCT
eurjchem-2160	158	1	in	in	ADP
eurjchem-2160	158	2	this	this	DET
eurjchem-2160	158	3	regard	regard	NOUN
eurjchem-2160	158	4	,	,	PUNCT
eurjchem-2160	158	5	calculations	calculation	NOUN
eurjchem-2160	158	6	were	be	AUX
eurjchem-2160	158	7	done	do	VERB
eurjchem-2160	158	8	using	use	VERB
eurjchem-2160	158	9	high	high	ADJ
eurjchem-2160	158	10	theoretical	theoretical	ADJ
eurjchem-2160	158	11	dft	dft	NOUN
eurjchem-2160	158	12	level	level	NOUN
eurjchem-2160	158	13	through	through	ADP
eurjchem-2160	158	14	b3lyp/6	b3lyp/6	NOUN
eurjchem-2160	158	15	-	-	NOUN
eurjchem-2160	158	16	31g(d	31g(d	PROPN
eurjchem-2160	158	17	,	,	PUNCT
eurjchem-2160	158	18	p	p	NOUN
eurjchem-2160	158	19	)	)	PUNCT
eurjchem-2160	158	20	method	method	NOUN
eurjchem-2160	158	21	.	.	PUNCT
eurjchem-2160	159	1	on	on	ADP
eurjchem-2160	159	2	the	the	DET
eurjchem-2160	159	3	basis	basis	NOUN
eurjchem-2160	159	4	of	of	ADP
eurjchem-2160	159	5	the	the	DET
eurjchem-2160	159	6	positive	positive	ADJ
eurjchem-2160	159	7	and	and	CCONJ
eurjchem-2160	159	8	negative	negative	ADJ
eurjchem-2160	159	9	values	value	NOUN
eurjchem-2160	159	10	of	of	ADP
eurjchem-2160	159	11	the	the	DET
eurjchem-2160	159	12	electrostatic	electrostatic	ADJ
eurjchem-2160	159	13	potential	potential	ADJ
eurjchem-2160	159	14	v(r	v(r	NOUN
eurjchem-2160	159	15	)	)	PUNCT
eurjchem-2160	159	16	,	,	PUNCT
eurjchem-2160	159	17	we	we	PRON
eurjchem-2160	159	18	can	can	AUX
eurjchem-2160	159	19	obtain	obtain	VERB
eurjchem-2160	159	20	useful	useful	ADJ
eurjchem-2160	159	21	information	information	NOUN
eurjchem-2160	159	22	about	about	ADP
eurjchem-2160	159	23	electropositive	electropositive	ADJ
eurjchem-2160	159	24	and	and	CCONJ
eurjchem-2160	159	25	electronegative	electronegative	ADJ
eurjchem-2160	159	26	sites	site	NOUN
eurjchem-2160	159	27	of	of	ADP
eurjchem-2160	159	28	the	the	DET
eurjchem-2160	159	29	molecule	molecule	NOUN
eurjchem-2160	159	30	.	.	PUNCT
eurjchem-2160	160	1	the	the	DET
eurjchem-2160	160	2	meps	meps	PROPN
eurjchem-2160	160	3	region	region	NOUN
eurjchem-2160	160	4	of	of	ADP
eurjchem-2160	160	5	the	the	DET
eurjchem-2160	160	6	molecule	molecule	NOUN
eurjchem-2160	160	7	ranges	range	VERB
eurjchem-2160	160	8	from	from	ADP
eurjchem-2160	160	9	-6.544	-6.544	PROPN
eurjchem-2160	160	10	to	to	ADP
eurjchem-2160	160	11	+6.544	+6.544	PROPN
eurjchem-2160	160	12	a.u	a.u	PROPN
eurjchem-2160	160	13	.	.	PUNCT
eurjchem-2160	161	1	the	the	DET
eurjchem-2160	161	2	red	red	ADJ
eurjchem-2160	161	3	color	color	NOUN
eurjchem-2160	161	4	region	region	NOUN
eurjchem-2160	161	5	around	around	ADP
eurjchem-2160	161	6	the	the	DET
eurjchem-2160	161	7	carbonyl	carbonyl	NOUN
eurjchem-2160	161	8	oxygen	oxygen	NOUN
eurjchem-2160	161	9	o1	o1	NOUN
eurjchem-2160	161	10	of	of	ADP
eurjchem-2160	161	11	triazolone	triazolone	NOUN
eurjchem-2160	161	12	ring	ring	NOUN
eurjchem-2160	161	13	and	and	CCONJ
eurjchem-2160	161	14	phenyl	phenyl	NOUN
eurjchem-2160	161	15	ring	ring	NOUN
eurjchem-2160	161	16	represents	represent	VERB
eurjchem-2160	161	17	a	a	DET
eurjchem-2160	161	18	negative	negative	ADJ
eurjchem-2160	161	19	electrostatic	electrostatic	ADJ
eurjchem-2160	161	20	potential	potential	NOUN
eurjchem-2160	161	21	which	which	PRON
eurjchem-2160	161	22	shows	show	VERB
eurjchem-2160	161	23	affinity	affinity	NOUN
eurjchem-2160	161	24	towards	towards	ADP
eurjchem-2160	161	25	electrophilic	electrophilic	ADJ
eurjchem-2160	161	26	moieties	moiety	NOUN
eurjchem-2160	161	27	,	,	PUNCT
eurjchem-2160	161	28	whereas	whereas	SCONJ
eurjchem-2160	161	29	on	on	ADP
eurjchem-2160	161	30	the	the	DET
eurjchem-2160	161	31	flip	flip	ADJ
eurjchem-2160	161	32	side	side	NOUN
eurjchem-2160	161	33	the	the	DET
eurjchem-2160	161	34	blue	blue	ADJ
eurjchem-2160	161	35	color	color	NOUN
eurjchem-2160	161	36	across	across	ADP
eurjchem-2160	161	37	the	the	DET
eurjchem-2160	161	38	nitrogen	nitrogen	NOUN
eurjchem-2160	161	39	atom	atom	NOUN
eurjchem-2160	161	40	n1	n1	NOUN
eurjchem-2160	161	41	and	and	CCONJ
eurjchem-2160	161	42	ethynyl	ethynyl	NOUN
eurjchem-2160	161	43	end	end	NOUN
eurjchem-2160	161	44	reveals	reveal	VERB
eurjchem-2160	161	45	positive	positive	ADJ
eurjchem-2160	161	46	electrostatic	electrostatic	ADJ
eurjchem-2160	161	47	potential	potential	NOUN
eurjchem-2160	161	48	and	and	CCONJ
eurjchem-2160	161	49	thereby	thereby	ADV
eurjchem-2160	161	50	these	these	DET
eurjchem-2160	161	51	sites	site	NOUN
eurjchem-2160	161	52	are	be	AUX
eurjchem-2160	161	53	more	more	ADV
eurjchem-2160	161	54	prone	prone	ADJ
eurjchem-2160	161	55	for	for	ADP
eurjchem-2160	161	56	nucleophilic	nucleophilic	ADJ
eurjchem-2160	161	57	attacks	attack	NOUN
eurjchem-2160	161	58	(	(	PUNCT
eurjchem-2160	161	59	figure	figure	NOUN
eurjchem-2160	161	60	6	6	NUM
eurjchem-2160	161	61	)	)	PUNCT
eurjchem-2160	161	62	.	.	PUNCT
eurjchem-2160	162	1	3.4	3.4	NUM
eurjchem-2160	162	2	.	.	PUNCT
eurjchem-2160	162	3	vibrational	vibrational	NOUN
eurjchem-2160	162	4	spectroscopy	spectroscopy	VERB
eurjchem-2160	162	5	a	a	DET
eurjchem-2160	162	6	very	very	ADV
eurjchem-2160	162	7	useful	useful	ADJ
eurjchem-2160	162	8	illustration	illustration	NOUN
eurjchem-2160	162	9	on	on	ADP
eurjchem-2160	162	10	the	the	DET
eurjchem-2160	162	11	bonding	bonding	NOUN
eurjchem-2160	162	12	force	force	NOUN
eurjchem-2160	162	13	and	and	CCONJ
eurjchem-2160	162	14	the	the	DET
eurjchem-2160	162	15	intermolecular	intermolecular	ADJ
eurjchem-2160	162	16	bond	bond	NOUN
eurjchem-2160	162	17	strength	strength	NOUN
eurjchem-2160	162	18	can	can	AUX
eurjchem-2160	162	19	be	be	AUX
eurjchem-2160	162	20	obtained	obtain	VERB
eurjchem-2160	162	21	by	by	ADP
eurjchem-2160	162	22	analyzing	analyze	VERB
eurjchem-2160	162	23	the	the	DET
eurjchem-2160	162	24	vibrational	vibrational	ADJ
eurjchem-2160	162	25	spectroscopy	spectroscopy	NOUN
eurjchem-2160	162	26	.	.	PUNCT
eurjchem-2160	163	1	hence	hence	ADV
eurjchem-2160	163	2	,	,	PUNCT
eurjchem-2160	163	3	by	by	ADP
eurjchem-2160	163	4	using	use	VERB
eurjchem-2160	163	5	dft	dft	PROPN
eurjchem-2160	163	6	/	/	SYM
eurjchem-2160	163	7	b3lyp	b3lyp	PROPN
eurjchem-2160	163	8	with	with	ADP
eurjchem-2160	163	9	6311g(d	6311g(d	ADP
eurjchem-2160	163	10	,	,	PUNCT
eurjchem-2160	163	11	p	p	NOUN
eurjchem-2160	163	12	)	)	PUNCT
eurjchem-2160	163	13	basis	basis	NOUN
eurjchem-2160	163	14	set	set	NOUN
eurjchem-2160	163	15	,	,	PUNCT
eurjchem-2160	163	16	the	the	DET
eurjchem-2160	163	17	theoretical	theoretical	ADJ
eurjchem-2160	163	18	vibrational	vibrational	ADJ
eurjchem-2160	163	19	frequencies	frequency	NOUN
eurjchem-2160	163	20	of	of	ADP
eurjchem-2160	163	21	the	the	DET
eurjchem-2160	163	22	2ppt	2ppt	NUM
eurjchem-2160	163	23	molecule	molecule	NOUN
eurjchem-2160	163	24	were	be	AUX
eurjchem-2160	163	25	calculated	calculate	VERB
eurjchem-2160	163	26	and	and	CCONJ
eurjchem-2160	163	27	compared	compare	VERB
eurjchem-2160	163	28	with	with	ADP
eurjchem-2160	163	29	the	the	DET
eurjchem-2160	163	30	experimentally	experimentally	ADV
eurjchem-2160	163	31	observed	observe	VERB
eurjchem-2160	163	32	values	value	NOUN
eurjchem-2160	163	33	.	.	PUNCT
eurjchem-2160	164	1	the	the	DET
eurjchem-2160	164	2	experimental	experimental	ADJ
eurjchem-2160	164	3	and	and	CCONJ
eurjchem-2160	164	4	theoretical	theoretical	ADJ
eurjchem-2160	164	5	ir	ir	PROPN
eurjchem-2160	164	6	spectra	spectra	NOUN
eurjchem-2160	164	7	of	of	ADP
eurjchem-2160	164	8	2ppt	2ppt	PROPN
eurjchem-2160	164	9	are	be	AUX
eurjchem-2160	164	10	given	give	VERB
eurjchem-2160	164	11	in	in	ADP
eurjchem-2160	164	12	figure	figure	NOUN
eurjchem-2160	164	13	7	7	NUM
eurjchem-2160	164	14	.	.	PUNCT
eurjchem-2160	165	1	the	the	DET
eurjchem-2160	165	2	molecule	molecule	NOUN
eurjchem-2160	165	3	has	have	VERB
eurjchem-2160	165	4	some	some	PRON
eurjchem-2160	165	5	of	of	ADP
eurjchem-2160	165	6	the	the	DET
eurjchem-2160	165	7	characteristic	characteristic	ADJ
eurjchem-2160	165	8	stretching	stretching	NOUN
eurjchem-2160	165	9	vibrations	vibration	NOUN
eurjchem-2160	165	10	in	in	ADP
eurjchem-2160	165	11	the	the	DET
eurjchem-2160	165	12	ir	ir	PROPN
eurjchem-2160	165	13	spectrum	spectrum	NOUN
eurjchem-2160	165	14	,	,	PUNCT
eurjchem-2160	165	15	they	they	PRON
eurjchem-2160	165	16	are	be	AUX
eurjchem-2160	165	17	co	co	NOUN
eurjchem-2160	165	18	,	,	PUNCT
eurjchem-2160	165	19	ch	ch	NOUN
eurjchem-2160	165	20	,	,	PUNCT
eurjchem-2160	165	21	cc	cc	NOUN
eurjchem-2160	165	22	,	,	PUNCT
eurjchem-2160	165	23	and	and	CCONJ
eurjchem-2160	165	24	cn	cn	PROPN
eurjchem-2160	165	25	.	.	PUNCT
eurjchem-2160	166	1	the	the	DET
eurjchem-2160	166	2	alkyne	alkyne	PROPN
eurjchem-2160	166	3	ch	ch	NOUN
eurjchem-2160	166	4	ie	ie	PROPN
eurjchem-2160	166	5	.	.	PROPN
eurjchem-2160	166	6	,	,	PUNCT
eurjchem-2160	166	7	≡c	≡c	PROPN
eurjchem-2160	166	8	-	-	PUNCT
eurjchem-2160	166	9	h	h	NOUN
eurjchem-2160	166	10	shows	show	VERB
eurjchem-2160	166	11	distinctive	distinctive	ADJ
eurjchem-2160	166	12	stretching	stretching	NOUN
eurjchem-2160	166	13	frequency	frequency	NOUN
eurjchem-2160	166	14	and	and	CCONJ
eurjchem-2160	166	15	is	be	AUX
eurjchem-2160	166	16	observed	observe	VERB
eurjchem-2160	166	17	experimentally	experimentally	ADV
eurjchem-2160	166	18	at	at	ADP
eurjchem-2160	166	19	3295	3295	NUM
eurjchem-2160	166	20	cm-1	cm-1	PUNCT
eurjchem-2160	166	21	whereas	whereas	SCONJ
eurjchem-2160	166	22	theoretically	theoretically	ADV
eurjchem-2160	166	23	it	it	PRON
eurjchem-2160	166	24	is	be	AUX
eurjchem-2160	166	25	calculated	calculate	VERB
eurjchem-2160	166	26	at	at	ADP
eurjchem-2160	166	27	3289	3289	NUM
eurjchem-2160	166	28	cm-1	cm-1	NOUN
eurjchem-2160	166	29	.	.	PUNCT
eurjchem-2160	167	1	the	the	DET
eurjchem-2160	167	2	stretching	stretch	VERB
eurjchem-2160	167	3	vibration	vibration	NOUN
eurjchem-2160	167	4	of	of	ADP
eurjchem-2160	167	5	alkyne	alkyne	PROPN
eurjchem-2160	167	6	c≡c	c≡c	PROPN
eurjchem-2160	167	7	is	be	AUX
eurjchem-2160	167	8	experimentally	experimentally	ADV
eurjchem-2160	167	9	observed	observe	VERB
eurjchem-2160	167	10	at	at	ADP
eurjchem-2160	167	11	2127	2127	NUM
eurjchem-2160	167	12	cm-1	cm-1	VERB
eurjchem-2160	167	13	while	while	SCONJ
eurjchem-2160	167	14	calculated	calculate	VERB
eurjchem-2160	167	15	at	at	ADP
eurjchem-2160	167	16	2216	2216	NUM
eurjchem-2160	167	17	cm-1	cm-1	NOUN
eurjchem-2160	167	18	.	.	PUNCT
eurjchem-2160	168	1	the	the	DET
eurjchem-2160	168	2	band	band	NOUN
eurjchem-2160	168	3	at	at	ADP
eurjchem-2160	168	4	2973	2973	NUM
eurjchem-2160	168	5	cm-1	cm-1	X
eurjchem-2160	168	6	is	be	AUX
eurjchem-2160	168	7	corresponding	correspond	VERB
eurjchem-2160	168	8	to	to	ADP
eurjchem-2160	168	9	the	the	DET
eurjchem-2160	168	10	stretching	stretch	VERB
eurjchem-2160	168	11	vibration	vibration	NOUN
eurjchem-2160	168	12	of	of	ADP
eurjchem-2160	168	13	ch	ch	NOUN
eurjchem-2160	168	14	of	of	ADP
eurjchem-2160	168	15	methylene	methylene	NOUN
eurjchem-2160	168	16	protons	proton	NOUN
eurjchem-2160	168	17	of	of	ADP
eurjchem-2160	168	18	2ppt	2ppt	NUM
eurjchem-2160	168	19	and	and	CCONJ
eurjchem-2160	168	20	the	the	DET
eurjchem-2160	168	21	same	same	ADJ
eurjchem-2160	168	22	is	be	AUX
eurjchem-2160	168	23	theoretically	theoretically	ADV
eurjchem-2160	168	24	computed	compute	VERB
eurjchem-2160	168	25	at	at	ADP
eurjchem-2160	168	26	2989	2989	NUM
eurjchem-2160	168	27	cm-1	cm-1	NOUN
eurjchem-2160	168	28	.	.	PUNCT
eurjchem-2160	169	1	the	the	DET
eurjchem-2160	169	2	carbonyl	carbonyl	NOUN
eurjchem-2160	169	3	(	(	PUNCT
eurjchem-2160	169	4	triazolone	triazolone	NOUN
eurjchem-2160	169	5	ring	ring	NOUN
eurjchem-2160	169	6	)	)	PUNCT
eurjchem-2160	169	7	of	of	ADP
eurjchem-2160	169	8	2ppt	2ppt	PROPN
eurjchem-2160	169	9	shows	show	VERB
eurjchem-2160	169	10	a	a	DET
eurjchem-2160	169	11	sharp	sharp	ADJ
eurjchem-2160	169	12	strong	strong	ADJ
eurjchem-2160	169	13	band	band	NOUN
eurjchem-2160	169	14	at	at	ADP
eurjchem-2160	169	15	1698	1698	NUM
eurjchem-2160	169	16	cm-1	cm-1	NOUN
eurjchem-2160	169	17	and	and	CCONJ
eurjchem-2160	169	18	calculated	calculate	VERB
eurjchem-2160	169	19	at	at	ADP
eurjchem-2160	169	20	1683	1683	NUM
eurjchem-2160	169	21	cm-1	cm-1	NOUN
eurjchem-2160	169	22	.	.	PUNCT
eurjchem-2160	170	1	the	the	DET
eurjchem-2160	170	2	bands	band	NOUN
eurjchem-2160	170	3	at	at	ADP
eurjchem-2160	170	4	3089	3089	NUM
eurjchem-2160	170	5	and	and	CCONJ
eurjchem-2160	170	6	1567	1567	NUM
eurjchem-2160	170	7	cm-1	cm-1	NOUN
eurjchem-2160	170	8	corresponds	correspond	VERB
eurjchem-2160	170	9	to	to	ADP
eurjchem-2160	170	10	stretching	stretch	VERB
eurjchem-2160	170	11	vibrations	vibration	NOUN
eurjchem-2160	170	12	of	of	ADP
eurjchem-2160	170	13	ch	ch	NOUN
eurjchem-2160	170	14	and	and	CCONJ
eurjchem-2160	170	15	cc	cc	PROPN
eurjchem-2160	170	16	(	(	PUNCT
eurjchem-2160	170	17	phenyl	phenyl	NOUN
eurjchem-2160	170	18	ring	ring	NOUN
eurjchem-2160	170	19	)	)	PUNCT
eurjchem-2160	170	20	of	of	ADP
eurjchem-2160	170	21	2ppt	2ppt	NUM
eurjchem-2160	170	22	,	,	PUNCT
eurjchem-2160	170	23	respectively	respectively	ADV
eurjchem-2160	170	24	,	,	PUNCT
eurjchem-2160	170	25	and	and	CCONJ
eurjchem-2160	170	26	were	be	AUX
eurjchem-2160	170	27	calculated	calculate	VERB
eurjchem-2160	170	28	at	at	ADP
eurjchem-2160	170	29	3066	3066	NUM
eurjchem-2160	170	30	and	and	CCONJ
eurjchem-2160	170	31	1572	1572	NUM
eurjchem-2160	170	32	cm-1	cm-1	NOUN
eurjchem-2160	170	33	.	.	PUNCT
eurjchem-2160	171	1	the	the	DET
eurjchem-2160	171	2	cn	cn	PROPN
eurjchem-2160	171	3	(	(	PUNCT
eurjchem-2160	171	4	imine	imine	NOUN
eurjchem-2160	171	5	)	)	PUNCT
eurjchem-2160	171	6	band	band	NOUN
eurjchem-2160	171	7	of	of	ADP
eurjchem-2160	171	8	2ppt	2ppt	NUM
eurjchem-2160	171	9	was	be	AUX
eurjchem-2160	171	10	observed	observe	VERB
eurjchem-2160	171	11	experimentally	experimentally	ADV
eurjchem-2160	171	12	at	at	ADP
eurjchem-2160	171	13	1599	1599	NUM
eurjchem-2160	171	14	cm-1	cm-1	NOUN
eurjchem-2160	171	15	and	and	CCONJ
eurjchem-2160	171	16	computed	compute	VERB
eurjchem-2160	171	17	at	at	ADP
eurjchem-2160	171	18	1630	1630	NUM
eurjchem-2160	171	19	cm-1	cm-1	NOUN
eurjchem-2160	171	20	.	.	PUNCT
eurjchem-2160	172	1	for	for	ADP
eurjchem-2160	172	2	2ppt	2ppt	NUM
eurjchem-2160	172	3	,	,	PUNCT
eurjchem-2160	172	4	methylene	methylene	NOUN
eurjchem-2160	172	5	ch	ch	NOUN
eurjchem-2160	172	6	bending	bend	VERB
eurjchem-2160	172	7	vibrations	vibration	NOUN
eurjchem-2160	172	8	experimentally	experimentally	ADV
eurjchem-2160	172	9	observed	observe	VERB
eurjchem-2160	172	10	at	at	ADP
eurjchem-2160	172	11	1397	1397	NUM
eurjchem-2160	172	12	cm-1	cm-1	NOUN
eurjchem-2160	172	13	and	and	CCONJ
eurjchem-2160	172	14	calculated	calculate	VERB
eurjchem-2160	172	15	at	at	ADP
eurjchem-2160	172	16	1399	1399	NUM
eurjchem-2160	172	17	cm-1	cm-1	NOUN
eurjchem-2160	172	18	.	.	PUNCT
eurjchem-2160	173	1	the	the	DET
eurjchem-2160	173	2	bending	bend	VERB
eurjchem-2160	173	3	vibrations	vibration	NOUN
eurjchem-2160	173	4	of	of	ADP
eurjchem-2160	173	5	aromatic	aromatic	ADJ
eurjchem-2160	173	6	ch	ch	NOUN
eurjchem-2160	173	7	observed	observe	VERB
eurjchem-2160	173	8	in	in	ADP
eurjchem-2160	173	9	978	978	NUM
eurjchem-2160	173	10	-	-	SYM
eurjchem-2160	173	11	797	797	NUM
eurjchem-2160	173	12	cm-1	cm-1	NOUN
eurjchem-2160	173	13	region	region	NOUN
eurjchem-2160	173	14	and	and	CCONJ
eurjchem-2160	173	15	are	be	AUX
eurjchem-2160	173	16	calculated	calculate	VERB
eurjchem-2160	173	17	at	at	ADP
eurjchem-2160	173	18	982	982	NUM
eurjchem-2160	173	19	-	-	SYM
eurjchem-2160	173	20	795	795	NUM
eurjchem-2160	173	21	cm-1	cm-1	NOUN
eurjchem-2160	173	22	.	.	PUNCT
eurjchem-2160	174	1	3.5	3.5	NUM
eurjchem-2160	174	2	.	.	PUNCT
eurjchem-2160	175	1	nmr	nmr	NOUN
eurjchem-2160	175	2	spectroscopy	spectroscopy	VERB
eurjchem-2160	175	3	nmr	nmr	NOUN
eurjchem-2160	175	4	spectroscopic	spectroscopic	NOUN
eurjchem-2160	175	5	technique	technique	NOUN
eurjchem-2160	175	6	is	be	AUX
eurjchem-2160	175	7	of	of	ADP
eurjchem-2160	175	8	great	great	ADJ
eurjchem-2160	175	9	use	use	NOUN
eurjchem-2160	175	10	in	in	ADP
eurjchem-2160	175	11	identifying	identify	VERB
eurjchem-2160	175	12	the	the	DET
eurjchem-2160	175	13	hydrogen	hydrogen	NOUN
eurjchem-2160	175	14	and	and	CCONJ
eurjchem-2160	175	15	carbon	carbon	NOUN
eurjchem-2160	175	16	environment	environment	NOUN
eurjchem-2160	175	17	of	of	ADP
eurjchem-2160	175	18	the	the	DET
eurjchem-2160	175	19	organic	organic	ADJ
eurjchem-2160	175	20	molecules	molecule	NOUN
eurjchem-2160	175	21	.	.	PUNCT
eurjchem-2160	176	1	the	the	DET
eurjchem-2160	176	2	experimental	experimental	ADJ
eurjchem-2160	176	3	1h	1h	NUM
eurjchem-2160	176	4	and	and	CCONJ
eurjchem-2160	176	5	13c	13c	NOUN
eurjchem-2160	176	6	nmr	nmr	NOUN
eurjchem-2160	176	7	spectra	spectra	NOUN
eurjchem-2160	176	8	of	of	ADP
eurjchem-2160	176	9	2ppt	2ppt	PROPN
eurjchem-2160	176	10	were	be	AUX
eurjchem-2160	176	11	recorded	record	VERB
eurjchem-2160	176	12	in	in	ADP
eurjchem-2160	176	13	cdcl3	cdcl3	NOUN
eurjchem-2160	176	14	at	at	ADP
eurjchem-2160	176	15	400	400	NUM
eurjchem-2160	176	16	mhz	mhz	NOUN
eurjchem-2160	176	17	by	by	ADP
eurjchem-2160	176	18	using	use	VERB
eurjchem-2160	176	19	tetramethylsilane	tetramethylsilane	PROPN
eurjchem-2160	176	20	(	(	PUNCT
eurjchem-2160	176	21	tms	tms	PROPN
eurjchem-2160	176	22	)	)	PUNCT
eurjchem-2160	176	23	as	as	ADP
eurjchem-2160	176	24	internal	internal	ADJ
eurjchem-2160	176	25	standard	standard	NOUN
eurjchem-2160	176	26	.	.	PUNCT
eurjchem-2160	177	1	with	with	ADP
eurjchem-2160	177	2	the	the	DET
eurjchem-2160	177	3	help	help	NOUN
eurjchem-2160	177	4	of	of	ADP
eurjchem-2160	177	5	dft	dft	PROPN
eurjchem-2160	177	6	(	(	PUNCT
eurjchem-2160	177	7	b3lyp	b3lyp	NOUN
eurjchem-2160	177	8	)	)	PUNCT
eurjchem-2160	177	9	method	method	NOUN
eurjchem-2160	177	10	with	with	ADP
eurjchem-2160	177	11	6	6	NUM
eurjchem-2160	177	12	-	-	SYM
eurjchem-2160	177	13	311g(d	311g(d	NUM
eurjchem-2160	177	14	,	,	PUNCT
eurjchem-2160	177	15	p	p	NOUN
eurjchem-2160	177	16	)	)	PUNCT
eurjchem-2160	177	17	basis	basis	NOUN
eurjchem-2160	177	18	set	set	NOUN
eurjchem-2160	177	19	and	and	CCONJ
eurjchem-2160	177	20	the	the	DET
eurjchem-2160	177	21	theoretical	theoretical	ADJ
eurjchem-2160	177	22	giao	giao	NOUN
eurjchem-2160	177	23	(	(	PUNCT
eurjchem-2160	177	24	gauge	gauge	NOUN
eurjchem-2160	177	25	including	include	VERB
eurjchem-2160	177	26	/	/	SYM
eurjchem-2160	177	27	invariant	invariant	ADJ
eurjchem-2160	177	28	atomic	atomic	ADJ
eurjchem-2160	177	29	orbitals	orbital	NOUN
eurjchem-2160	177	30	)	)	PUNCT
eurjchem-2160	177	31	1h	1h	NUM
eurjchem-2160	177	32	and	and	CCONJ
eurjchem-2160	177	33	13c	13c	NOUN
eurjchem-2160	177	34	chemical	chemical	NOUN
eurjchem-2160	177	35	shifts	shift	NOUN
eurjchem-2160	177	36	were	be	AUX
eurjchem-2160	177	37	calculated	calculate	VERB
eurjchem-2160	177	38	and	and	CCONJ
eurjchem-2160	177	39	compared	compare	VERB
eurjchem-2160	177	40	with	with	ADP
eurjchem-2160	177	41	experimentally	experimentally	ADV
eurjchem-2160	177	42	obtained	obtain	VERB
eurjchem-2160	177	43	results	result	NOUN
eurjchem-2160	177	44	.	.	PUNCT
eurjchem-2160	178	1	the	the	DET
eurjchem-2160	178	2	positions	position	NOUN
eurjchem-2160	178	3	of	of	ADP
eurjchem-2160	178	4	atoms	atom	NOUN
eurjchem-2160	178	5	are	be	AUX
eurjchem-2160	178	6	numbered	number	VERB
eurjchem-2160	178	7	as	as	SCONJ
eurjchem-2160	178	8	shown	show	VERB
eurjchem-2160	178	9	in	in	ADP
eurjchem-2160	178	10	figure	figure	NOUN
eurjchem-2160	178	11	8	8	NUM
eurjchem-2160	178	12	.	.	PUNCT
eurjchem-2160	179	1	in	in	ADP
eurjchem-2160	179	2	the	the	DET
eurjchem-2160	179	3	experimental	experimental	ADJ
eurjchem-2160	179	4	1h	1h	NUM
eurjchem-2160	179	5	nmr	nmr	NOUN
eurjchem-2160	179	6	spectrum	spectrum	NOUN
eurjchem-2160	179	7	of	of	ADP
eurjchem-2160	179	8	2ppt	2ppt	NUM
eurjchem-2160	179	9	,	,	PUNCT
eurjchem-2160	179	10	the	the	DET
eurjchem-2160	179	11	alkyne	alkyne	ADJ
eurjchem-2160	179	12	proton	proton	NOUN
eurjchem-2160	179	13	(	(	PUNCT
eurjchem-2160	179	14	c1	c1	NOUN
eurjchem-2160	179	15	-	-	PUNCT
eurjchem-2160	179	16	h	h	NOUN
eurjchem-2160	179	17	)	)	PUNCT
eurjchem-2160	179	18	was	be	AUX
eurjchem-2160	179	19	resonated	resonate	VERB
eurjchem-2160	179	20	at	at	ADP
eurjchem-2160	179	21	δ	δ	PROPN
eurjchem-2160	179	22	2.495	2.495	NUM
eurjchem-2160	179	23	ppm	ppm	NOUN
eurjchem-2160	179	24	.	.	PUNCT
eurjchem-2160	180	1	the	the	DET
eurjchem-2160	180	2	same	same	ADJ
eurjchem-2160	180	3	proton	proton	NOUN
eurjchem-2160	180	4	has	have	AUX
eurjchem-2160	180	5	been	be	AUX
eurjchem-2160	180	6	calculated	calculate	VERB
eurjchem-2160	180	7	at	at	ADP
eurjchem-2160	180	8	δ	δ	PROPN
eurjchem-2160	180	9	1.39	1.39	NUM
eurjchem-2160	180	10	ppm	ppm	NOUN
eurjchem-2160	180	11	for	for	ADP
eurjchem-2160	180	12	b3lyp	b3lyp	NOUN
eurjchem-2160	180	13	methods	method	NOUN
eurjchem-2160	180	14	with	with	ADP
eurjchem-2160	180	15	the	the	DET
eurjchem-2160	180	16	6	6	NUM
eurjchem-2160	180	17	-	-	SYM
eurjchem-2160	180	18	311g(d	311g(d	NUM
eurjchem-2160	180	19	,	,	PUNCT
eurjchem-2160	180	20	p	p	NOUN
eurjchem-2160	180	21	)	)	PUNCT
eurjchem-2160	180	22	set	set	NOUN
eurjchem-2160	180	23	.	.	PUNCT
eurjchem-2160	181	1	both	both	CCONJ
eurjchem-2160	181	2	the	the	DET
eurjchem-2160	181	3	methylene	methylene	ADJ
eurjchem-2160	181	4	protons	proton	NOUN
eurjchem-2160	181	5	(	(	PUNCT
eurjchem-2160	181	6	h	h	NOUN
eurjchem-2160	181	7	-	-	PUNCT
eurjchem-2160	181	8	c3	c3	NOUN
eurjchem-2160	181	9	-	-	NOUN
eurjchem-2160	181	10	h	h	NOUN
eurjchem-2160	181	11	)	)	PUNCT
eurjchem-2160	181	12	have	have	AUX
eurjchem-2160	181	13	resonated	resonate	VERB
eurjchem-2160	181	14	at	at	ADP
eurjchem-2160	181	15	δ	δ	PROPN
eurjchem-2160	181	16	4.477	4.477	NUM
eurjchem-2160	181	17	ppm	ppm	NOUN
eurjchem-2160	181	18	while	while	SCONJ
eurjchem-2160	181	19	the	the	DET
eurjchem-2160	181	20	calculated	calculated	ADJ
eurjchem-2160	181	21	chemical	chemical	ADJ
eurjchem-2160	181	22	shifts	shift	NOUN
eurjchem-2160	181	23	at	at	ADP
eurjchem-2160	181	24	δ	δ	PROPN
eurjchem-2160	181	25	3.07	3.07	NUM
eurjchem-2160	181	26	-	-	SYM
eurjchem-2160	181	27	3.97	3.97	NUM
eurjchem-2160	181	28	ppm	ppm	NOUN
eurjchem-2160	181	29	.	.	PUNCT
eurjchem-2160	182	1	azomethine	azomethine	PROPN
eurjchem-2160	182	2	proton	proton	NOUN
eurjchem-2160	182	3	of	of	ADP
eurjchem-2160	182	4	1,2,4	1,2,4	NUM
eurjchem-2160	182	5	-	-	PUNCT
eurjchem-2160	182	6	triazolone	triazolone	NOUN
eurjchem-2160	182	7	ring	ring	NOUN
eurjchem-2160	182	8	(	(	PUNCT
eurjchem-2160	182	9	c9	c9	NOUN
eurjchem-2160	182	10	-	-	PUNCT
eurjchem-2160	182	11	h	h	NOUN
eurjchem-2160	182	12	)	)	PUNCT
eurjchem-2160	182	13	of	of	ADP
eurjchem-2160	182	14	2ppt	2ppt	NUM
eurjchem-2160	182	15	observed	observe	VERB
eurjchem-2160	182	16	at	at	ADP
eurjchem-2160	182	17	δ	δ	PROPN
eurjchem-2160	182	18	7.738	7.738	NUM
eurjchem-2160	182	19	ppm	ppm	NOUN
eurjchem-2160	182	20	,	,	PUNCT
eurjchem-2160	182	21	whereas	whereas	SCONJ
eurjchem-2160	182	22	,	,	PUNCT
eurjchem-2160	182	23	the	the	DET
eurjchem-2160	182	24	computed	computed	ADJ
eurjchem-2160	182	25	chemical	chemical	NOUN
eurjchem-2160	182	26	shift	shift	NOUN
eurjchem-2160	182	27	of	of	ADP
eurjchem-2160	182	28	corresponding	correspond	VERB
eurjchem-2160	182	29	protons	proton	NOUN
eurjchem-2160	182	30	has	have	AUX
eurjchem-2160	182	31	been	be	AUX
eurjchem-2160	182	32	found	find	VERB
eurjchem-2160	182	33	at	at	ADP
eurjchem-2160	182	34	δ	δ	PROPN
eurjchem-2160	182	35	7.94	7.94	NUM
eurjchem-2160	182	36	ppm	ppm	NOUN
eurjchem-2160	182	37	.	.	PUNCT
eurjchem-2160	183	1	finally	finally	ADV
eurjchem-2160	183	2	,	,	PUNCT
eurjchem-2160	183	3	the	the	DET
eurjchem-2160	183	4	protons	proton	NOUN
eurjchem-2160	183	5	of	of	ADP
eurjchem-2160	183	6	the	the	DET
eurjchem-2160	183	7	phenyl	phenyl	NOUN
eurjchem-2160	183	8	ring	ring	NOUN
eurjchem-2160	183	9	of	of	ADP
eurjchem-2160	183	10	2ppt	2ppt	NUM
eurjchem-2160	183	11	resonated	resonate	VERB
eurjchem-2160	183	12	at	at	ADP
eurjchem-2160	183	13	δ	δ	PROPN
eurjchem-2160	183	14	7.199	7.199	NUM
eurjchem-2160	183	15	-	-	SYM
eurjchem-2160	183	16	7.939	7.939	NUM
eurjchem-2160	183	17	ppm	ppm	NOUN
eurjchem-2160	183	18	.	.	PUNCT
eurjchem-2160	184	1	which	which	PRON
eurjchem-2160	184	2	are	be	AUX
eurjchem-2160	184	3	calculated	calculate	VERB
eurjchem-2160	184	4	at	at	ADP
eurjchem-2160	184	5	δ	δ	PROPN
eurjchem-2160	184	6	6.10	6.10	NUM
eurjchem-2160	184	7	-	-	SYM
eurjchem-2160	184	8	6.50	6.50	NUM
eurjchem-2160	184	9	ppm	ppm	NOUN
eurjchem-2160	184	10	(	(	PUNCT
eurjchem-2160	184	11	table	table	NOUN
eurjchem-2160	184	12	4	4	NUM
eurjchem-2160	184	13	)	)	PUNCT
eurjchem-2160	184	14	.	.	PUNCT
eurjchem-2160	185	1	464	464	NUM
eurjchem-2160	185	2	somagond	somagond	INTJ
eurjchem-2160	185	3	et	et	PROPN
eurjchem-2160	185	4	al	al	PROPN
eurjchem-2160	185	5	.	.	PUNCT
eurjchem-2160	185	6	/	/	SYM
eurjchem-2160	185	7	european	european	PROPN
eurjchem-2160	185	8	journal	journal	PROPN
eurjchem-2160	185	9	of	of	ADP
eurjchem-2160	185	10	chemistry	chemistry	NOUN
eurjchem-2160	185	11	12	12	NUM
eurjchem-2160	185	12	(	(	PUNCT
eurjchem-2160	185	13	4	4	NUM
eurjchem-2160	185	14	)	)	PUNCT
eurjchem-2160	185	15	(	(	PUNCT
eurjchem-2160	185	16	2021	2021	NUM
eurjchem-2160	185	17	)	)	PUNCT
eurjchem-2160	185	18	459	459	NUM
eurjchem-2160	185	19	-	-	SYM
eurjchem-2160	185	20	468	468	NUM
eurjchem-2160	185	21	2021	2021	NUM
eurjchem-2160	185	22	–	–	PUNCT
eurjchem-2160	185	23	european	european	ADJ
eurjchem-2160	185	24	journal	journal	NOUN
eurjchem-2160	185	25	of	of	ADP
eurjchem-2160	185	26	chemistry	chemistry	NOUN
eurjchem-2160	185	27	–	–	PUNCT
eurjchem-2160	185	28	cc	cc	NOUN
eurjchem-2160	185	29	by	by	ADP
eurjchem-2160	185	30	nc	nc	PROPN
eurjchem-2160	185	31	–	–	PUNCT
eurjchem-2160	185	32	doi	doi	NOUN
eurjchem-2160	185	33	:	:	PUNCT
eurjchem-2160	185	34	10.5155	10.5155	NUM
eurjchem-2160	185	35	/	/	SYM
eurjchem-2160	185	36	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	185	37	-	-	SYM
eurjchem-2160	185	38	468.2160	468.2160	NUM
eurjchem-2160	185	39	h···h	h···h	PROPN
eurjchem-2160	185	40	,	,	PUNCT
eurjchem-2160	185	41	39.8	39.8	NUM
eurjchem-2160	185	42	%	%	NOUN
eurjchem-2160	185	43	c···h	c···h	PROPN
eurjchem-2160	185	44	,	,	PUNCT
eurjchem-2160	185	45	29.0	29.0	NUM
eurjchem-2160	185	46	%	%	NOUN
eurjchem-2160	185	47	o···h	o···h	NOUN
eurjchem-2160	185	48	,	,	PUNCT
eurjchem-2160	185	49	10.4	10.4	NUM
eurjchem-2160	185	50	%	%	NOUN
eurjchem-2160	185	51	n···h	n···h	PROPN
eurjchem-2160	185	52	,	,	PUNCT
eurjchem-2160	185	53	9.3	9.3	NUM
eurjchem-2160	185	54	%	%	NOUN
eurjchem-2160	185	55	n···c	n···c	PROPN
eurjchem-2160	185	56	,	,	PUNCT
eurjchem-2160	185	57	5.5	5.5	NUM
eurjchem-2160	185	58	%	%	NOUN
eurjchem-2160	185	59	c···c	c···c	PROPN
eurjchem-2160	185	60	,	,	PUNCT
eurjchem-2160	185	61	2.0	2.0	NUM
eurjchem-2160	185	62	%	%	NOUN
eurjchem-2160	185	63	o···c	o···c	NOUN
eurjchem-2160	185	64	,	,	PUNCT
eurjchem-2160	185	65	1.3	1.3	NUM
eurjchem-2160	185	66	%	%	NOUN
eurjchem-2160	185	67	o···n	o···n	NOUN
eurjchem-2160	185	68	,	,	PUNCT
eurjchem-2160	185	69	0.5	0.5	NUM
eurjchem-2160	185	70	%	%	NOUN
eurjchem-2160	185	71	n···n	n···n	NOUN
eurjchem-2160	185	72	,	,	PUNCT
eurjchem-2160	185	73	0.2	0.2	NUM
eurjchem-2160	185	74	%	%	NOUN
eurjchem-2160	185	75	full	full	ADJ
eurjchem-2160	185	76	figure	figure	NOUN
eurjchem-2160	185	77	5	5	NUM
eurjchem-2160	185	78	.	.	PUNCT
eurjchem-2160	185	79	2d	2d	NOUN
eurjchem-2160	185	80	fingerprint	fingerprint	NOUN
eurjchem-2160	185	81	plots	plot	NOUN
eurjchem-2160	185	82	of	of	ADP
eurjchem-2160	185	83	the	the	DET
eurjchem-2160	185	84	2ppt	2ppt	NUM
eurjchem-2160	185	85	molecule	molecule	NOUN
eurjchem-2160	185	86	.	.	PUNCT
eurjchem-2160	186	1	the	the	DET
eurjchem-2160	186	2	contribution	contribution	NOUN
eurjchem-2160	186	3	to	to	ADP
eurjchem-2160	186	4	the	the	DET
eurjchem-2160	186	5	whole	whole	ADJ
eurjchem-2160	186	6	intermolecular	intermolecular	ADJ
eurjchem-2160	186	7	interactions	interaction	NOUN
eurjchem-2160	186	8	can	can	AUX
eurjchem-2160	186	9	be	be	AUX
eurjchem-2160	186	10	seen	see	VERB
eurjchem-2160	186	11	.	.	PUNCT
eurjchem-2160	187	1	figure	figure	VERB
eurjchem-2160	187	2	6	6	NUM
eurjchem-2160	187	3	.	.	PUNCT
eurjchem-2160	188	1	the	the	DET
eurjchem-2160	188	2	molecular	molecular	ADJ
eurjchem-2160	188	3	electrostatic	electrostatic	ADJ
eurjchem-2160	188	4	potential	potential	ADJ
eurjchem-2160	188	5	surface	surface	NOUN
eurjchem-2160	188	6	of	of	ADP
eurjchem-2160	188	7	2ppt	2ppt	NUM
eurjchem-2160	188	8	.	.	NOUN
eurjchem-2160	188	9	13c	13c	NOUN
eurjchem-2160	188	10	nmr	nmr	NOUN
eurjchem-2160	188	11	spectrum	spectrum	NOUN
eurjchem-2160	188	12	of	of	ADP
eurjchem-2160	188	13	2ppt	2ppt	NUM
eurjchem-2160	188	14	has	have	VERB
eurjchem-2160	188	15	only	only	ADV
eurjchem-2160	188	16	one	one	NUM
eurjchem-2160	188	17	signal	signal	NOUN
eurjchem-2160	188	18	in	in	ADP
eurjchem-2160	188	19	aliphatic	aliphatic	ADJ
eurjchem-2160	188	20	region	region	NOUN
eurjchem-2160	188	21	at	at	ADP
eurjchem-2160	188	22	δ	δ	PROPN
eurjchem-2160	188	23	32.326	32.326	NUM
eurjchem-2160	188	24	ppm	ppm	NOUN
eurjchem-2160	188	25	due	due	ADP
eurjchem-2160	188	26	to	to	ADP
eurjchem-2160	188	27	c3	c3	PROPN
eurjchem-2160	188	28	.	.	PUNCT
eurjchem-2160	189	1	this	this	DET
eurjchem-2160	189	2	signal	signal	NOUN
eurjchem-2160	189	3	was	be	AUX
eurjchem-2160	189	4	computed	compute	VERB
eurjchem-2160	189	5	at	at	ADP
eurjchem-2160	189	6	δ	δ	PROPN
eurjchem-2160	189	7	26.0	26.0	NUM
eurjchem-2160	189	8	ppm	ppm	NOUN
eurjchem-2160	189	9	for	for	ADP
eurjchem-2160	189	10	b3lyp	b3lyp	NUM
eurjchem-2160	189	11	level	level	NOUN
eurjchem-2160	189	12	.	.	PUNCT
eurjchem-2160	190	1	there	there	PRON
eurjchem-2160	190	2	are	be	VERB
eurjchem-2160	190	3	two	two	NUM
eurjchem-2160	190	4	signals	signal	NOUN
eurjchem-2160	190	5	at	at	ADP
eurjchem-2160	190	6	δ	δ	PROPN
eurjchem-2160	190	7	75.27	75.27	NUM
eurjchem-2160	190	8	and	and	CCONJ
eurjchem-2160	190	9	75.634	75.634	NUM
eurjchem-2160	190	10	ppm	ppm	NOUN
eurjchem-2160	190	11	for	for	ADP
eurjchem-2160	190	12	c1	c1	PROPN
eurjchem-2160	190	13	and	and	CCONJ
eurjchem-2160	190	14	c2	c2	PROPN
eurjchem-2160	190	15	,	,	PUNCT
eurjchem-2160	190	16	respectively	respectively	ADV
eurjchem-2160	190	17	,	,	PUNCT
eurjchem-2160	190	18	in	in	ADP
eurjchem-2160	190	19	the	the	DET
eurjchem-2160	190	20	alkyne	alkyne	ADJ
eurjchem-2160	190	21	region	region	NOUN
eurjchem-2160	190	22	which	which	PRON
eurjchem-2160	190	23	indicate	indicate	VERB
eurjchem-2160	190	24	the	the	DET
eurjchem-2160	190	25	presence	presence	NOUN
eurjchem-2160	190	26	of	of	ADP
eurjchem-2160	190	27	c	c	NOUN
eurjchem-2160	190	28	-	-	PUNCT
eurjchem-2160	190	29	c	c	NOUN
eurjchem-2160	190	30	triple	triple	ADJ
eurjchem-2160	190	31	bond	bond	NOUN
eurjchem-2160	190	32	in	in	ADP
eurjchem-2160	190	33	2ppt	2ppt	NUM
eurjchem-2160	190	34	,	,	PUNCT
eurjchem-2160	190	35	while	while	SCONJ
eurjchem-2160	190	36	these	these	DET
eurjchem-2160	190	37	signals	signal	NOUN
eurjchem-2160	190	38	were	be	AUX
eurjchem-2160	190	39	evaluated	evaluate	VERB
eurjchem-2160	190	40	at	at	ADP
eurjchem-2160	190	41	δ	δ	PROPN
eurjchem-2160	190	42	73.0	73.0	NUM
eurjchem-2160	190	43	and	and	CCONJ
eurjchem-2160	190	44	76.0	76.0	NUM
eurjchem-2160	190	45	ppm	ppm	NOUN
eurjchem-2160	190	46	.	.	PUNCT
eurjchem-2160	191	1	chemical	chemical	NOUN
eurjchem-2160	191	2	shift	shift	NOUN
eurjchem-2160	191	3	at	at	ADP
eurjchem-2160	191	4	δ	δ	PROPN
eurjchem-2160	191	5	150.878	150.878	NUM
eurjchem-2160	191	6	ppm	ppm	NOUN
eurjchem-2160	191	7	corresponds	correspond	NOUN
eurjchem-2160	191	8	to	to	ADP
eurjchem-2160	191	9	c4	c4	NOUN
eurjchem-2160	191	10	of	of	ADP
eurjchem-2160	191	11	2ppt	2ppt	NUM
eurjchem-2160	191	12	since	since	SCONJ
eurjchem-2160	191	13	this	this	DET
eurjchem-2160	191	14	carbon	carbon	NOUN
eurjchem-2160	191	15	is	be	AUX
eurjchem-2160	191	16	doubly	doubly	ADV
eurjchem-2160	191	17	bonded	bond	VERB
eurjchem-2160	191	18	to	to	PART
eurjchem-2160	191	19	electro	electro	VERB
eurjchem-2160	191	20	negative	negative	ADJ
eurjchem-2160	191	21	and	and	CCONJ
eurjchem-2160	191	22	hence	hence	ADV
eurjchem-2160	191	23	appears	appear	VERB
eurjchem-2160	191	24	in	in	ADP
eurjchem-2160	191	25	the	the	DET
eurjchem-2160	191	26	deshielded	deshielded	ADJ
eurjchem-2160	191	27	region	region	NOUN
eurjchem-2160	191	28	,	,	PUNCT
eurjchem-2160	191	29	while	while	SCONJ
eurjchem-2160	191	30	the	the	DET
eurjchem-2160	191	31	same	same	ADJ
eurjchem-2160	191	32	is	be	AUX
eurjchem-2160	191	33	computed	compute	VERB
eurjchem-2160	191	34	at	at	ADP
eurjchem-2160	191	35	δ	δ	PROPN
eurjchem-2160	191	36	151.0	151.0	NUM
eurjchem-2160	191	37	ppm	ppm	NOUN
eurjchem-2160	191	38	.	.	PUNCT
eurjchem-2160	191	39	imine	imine	ADJ
eurjchem-2160	191	40	carbon	carbon	NOUN
eurjchem-2160	191	41	(	(	PUNCT
eurjchem-2160	191	42	c9	c9	NOUN
eurjchem-2160	191	43	)	)	PUNCT
eurjchem-2160	191	44	of	of	ADP
eurjchem-2160	191	45	2ppt	2ppt	NUM
eurjchem-2160	191	46	resonated	resonate	VERB
eurjchem-2160	191	47	at	at	ADP
eurjchem-2160	191	48	δ	δ	PROPN
eurjchem-2160	191	49	135.021	135.021	NUM
eurjchem-2160	191	50	ppm	ppm	NOUN
eurjchem-2160	191	51	.	.	PUNCT
eurjchem-2160	192	1	while	while	SCONJ
eurjchem-2160	192	2	calculated	calculate	VERB
eurjchem-2160	192	3	at	at	ADP
eurjchem-2160	192	4	δ	δ	PROPN
eurjchem-2160	192	5	136.0	136.0	NUM
eurjchem-2160	192	6	ppm	ppm	NOUN
eurjchem-2160	192	7	.	.	PUNCT
eurjchem-2160	193	1	rests	rest	NOUN
eurjchem-2160	193	2	of	of	ADP
eurjchem-2160	193	3	the	the	DET
eurjchem-2160	193	4	signals	signal	NOUN
eurjchem-2160	193	5	were	be	AUX
eurjchem-2160	193	6	observed	observe	VERB
eurjchem-2160	193	7	in	in	ADP
eurjchem-2160	193	8	the	the	DET
eurjchem-2160	193	9	aromatic	aromatic	ADJ
eurjchem-2160	193	10	region	region	NOUN
eurjchem-2160	193	11	.	.	PUNCT
eurjchem-2160	194	1	c5	c5	PROPN
eurjchem-2160	194	2	of	of	ADP
eurjchem-2160	194	3	the	the	DET
eurjchem-2160	194	4	phenyl	phenyl	NOUN
eurjchem-2160	194	5	ring	ring	NOUN
eurjchem-2160	194	6	was	be	AUX
eurjchem-2160	194	7	observed	observe	VERB
eurjchem-2160	194	8	at	at	ADP
eurjchem-2160	194	9	δ	δ	PROPN
eurjchem-2160	194	10	137.713	137.713	NUM
eurjchem-2160	194	11	ppm	ppm	NOUN
eurjchem-2160	194	12	which	which	PRON
eurjchem-2160	194	13	is	be	AUX
eurjchem-2160	194	14	slightly	slightly	ADV
eurjchem-2160	194	15	downfield	downfield	ADJ
eurjchem-2160	194	16	(	(	PUNCT
eurjchem-2160	194	17	as	as	SCONJ
eurjchem-2160	194	18	compared	compare	VERB
eurjchem-2160	194	19	to	to	ADP
eurjchem-2160	194	20	other	other	ADJ
eurjchem-2160	194	21	c	c	NOUN
eurjchem-2160	194	22	atoms	atom	NOUN
eurjchem-2160	194	23	of	of	ADP
eurjchem-2160	194	24	the	the	DET
eurjchem-2160	194	25	phenyl	phenyl	NOUN
eurjchem-2160	194	26	ring	ring	NOUN
eurjchem-2160	194	27	)	)	PUNCT
eurjchem-2160	194	28	because	because	SCONJ
eurjchem-2160	194	29	of	of	ADP
eurjchem-2160	194	30	the	the	DET
eurjchem-2160	194	31	direct	direct	ADJ
eurjchem-2160	194	32	attachment	attachment	NOUN
eurjchem-2160	194	33	of	of	ADP
eurjchem-2160	194	34	electron	electron	NOUN
eurjchem-2160	194	35	withdrawing	withdraw	VERB
eurjchem-2160	194	36	triazolone	triazolone	NOUN
eurjchem-2160	194	37	ring	ring	NOUN
eurjchem-2160	194	38	,	,	PUNCT
eurjchem-2160	194	39	which	which	PRON
eurjchem-2160	194	40	is	be	AUX
eurjchem-2160	194	41	to	to	PART
eurjchem-2160	194	42	be	be	AUX
eurjchem-2160	194	43	calculated	calculate	VERB
eurjchem-2160	194	44	at	at	ADP
eurjchem-2160	194	45	δ	δ	PROPN
eurjchem-2160	194	46	138.0	138.0	NUM
eurjchem-2160	194	47	ppm	ppm	NOUN
eurjchem-2160	194	48	.	.	PUNCT
eurjchem-2160	195	1	due	due	ADP
eurjchem-2160	195	2	to	to	ADP
eurjchem-2160	195	3	chemical	chemical	NOUN
eurjchem-2160	195	4	and	and	CCONJ
eurjchem-2160	195	5	magnetic	magnetic	ADJ
eurjchem-2160	195	6	equivalence	equivalence	NOUN
eurjchem-2160	195	7	,	,	PUNCT
eurjchem-2160	195	8	c6	c6	PROPN
eurjchem-2160	195	9	and	and	CCONJ
eurjchem-2160	195	10	c10	c10	PROPN
eurjchem-2160	195	11	show	show	VERB
eurjchem-2160	195	12	single	single	ADJ
eurjchem-2160	195	13	peak	peak	NOUN
eurjchem-2160	195	14	at	at	ADP
eurjchem-2160	195	15	δ	δ	PROPN
eurjchem-2160	195	16	118.809	118.809	NUM
eurjchem-2160	195	17	ppm	ppm	NOUN
eurjchem-2160	195	18	in	in	ADP
eurjchem-2160	195	19	experimental	experimental	ADJ
eurjchem-2160	195	20	spectrum	spectrum	NOUN
eurjchem-2160	195	21	.	.	PUNCT
eurjchem-2160	196	1	somagond	somagond	INTJ
eurjchem-2160	196	2	et	et	PROPN
eurjchem-2160	196	3	al	al	PROPN
eurjchem-2160	196	4	.	.	PUNCT
eurjchem-2160	196	5	/	/	SYM
eurjchem-2160	196	6	european	european	PROPN
eurjchem-2160	196	7	journal	journal	PROPN
eurjchem-2160	196	8	of	of	ADP
eurjchem-2160	196	9	chemistry	chemistry	NOUN
eurjchem-2160	196	10	12	12	NUM
eurjchem-2160	196	11	(	(	PUNCT
eurjchem-2160	196	12	4	4	NUM
eurjchem-2160	196	13	)	)	PUNCT
eurjchem-2160	196	14	(	(	PUNCT
eurjchem-2160	196	15	2021	2021	NUM
eurjchem-2160	196	16	)	)	PUNCT
eurjchem-2160	196	17	459	459	NUM
eurjchem-2160	196	18	-	-	SYM
eurjchem-2160	196	19	468	468	NUM
eurjchem-2160	196	20	465	465	NUM
eurjchem-2160	196	21	2021	2021	NUM
eurjchem-2160	196	22	–	–	PUNCT
eurjchem-2160	196	23	european	european	ADJ
eurjchem-2160	196	24	journal	journal	NOUN
eurjchem-2160	196	25	of	of	ADP
eurjchem-2160	196	26	chemistry	chemistry	NOUN
eurjchem-2160	196	27	–	–	PUNCT
eurjchem-2160	196	28	cc	cc	NOUN
eurjchem-2160	196	29	by	by	ADP
eurjchem-2160	196	30	nc	nc	PROPN
eurjchem-2160	196	31	–	–	PUNCT
eurjchem-2160	196	32	doi	doi	NOUN
eurjchem-2160	196	33	:	:	PUNCT
eurjchem-2160	196	34	10.5155	10.5155	NUM
eurjchem-2160	196	35	/	/	SYM
eurjchem-2160	196	36	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	196	37	-	-	SYM
eurjchem-2160	196	38	468.2160	468.2160	NUM
eurjchem-2160	196	39	table	table	NOUN
eurjchem-2160	196	40	4	4	NUM
eurjchem-2160	196	41	.	.	PUNCT
eurjchem-2160	197	1	experimental	experimental	ADJ
eurjchem-2160	197	2	and	and	CCONJ
eurjchem-2160	197	3	theoretical	theoretical	ADJ
eurjchem-2160	197	4	1h	1h	NUM
eurjchem-2160	197	5	and	and	CCONJ
eurjchem-2160	197	6	13c	13c	NOUN
eurjchem-2160	197	7	nmr	nmr	NOUN
eurjchem-2160	197	8	chemical	chemical	ADJ
eurjchem-2160	197	9	shifts	shift	NOUN
eurjchem-2160	197	10	of	of	ADP
eurjchem-2160	197	11	2ppt	2ppt	NUM
eurjchem-2160	197	12	.	.	PUNCT
eurjchem-2160	198	1	nucleus	nucleus	ADJ
eurjchem-2160	198	2	atoms	atom	NOUN
eurjchem-2160	198	3	experimental	experimental	ADJ
eurjchem-2160	198	4	(	(	PUNCT
eurjchem-2160	198	5	ppm	ppm	NOUN
eurjchem-2160	198	6	)	)	PUNCT
eurjchem-2160	198	7	b3lyp/6	b3lyp/6	NOUN
eurjchem-2160	198	8	-	-	NOUN
eurjchem-2160	198	9	311g(d	311g(d	NUM
eurjchem-2160	198	10	,	,	PUNCT
eurjchem-2160	198	11	p	p	NOUN
eurjchem-2160	198	12	)	)	PUNCT
eurjchem-2160	198	13	(	(	PUNCT
eurjchem-2160	198	14	ppm	ppm	NOUN
eurjchem-2160	198	15	)	)	PUNCT
eurjchem-2160	198	16	1h	1h	NUM
eurjchem-2160	198	17	1h	1h	NUM
eurjchem-2160	198	18	(	(	PUNCT
eurjchem-2160	198	19	c1	c1	NOUN
eurjchem-2160	198	20	-	-	PUNCT
eurjchem-2160	198	21	h	h	NOUN
eurjchem-2160	198	22	)	)	PUNCT
eurjchem-2160	198	23	2.495	2.495	NUM
eurjchem-2160	198	24	1.39	1.39	NUM
eurjchem-2160	198	25	2h	2h	NUM
eurjchem-2160	198	26	(	(	PUNCT
eurjchem-2160	198	27	c3	c3	PROPN
eurjchem-2160	198	28	ch2	ch2	PROPN
eurjchem-2160	198	29	)	)	PUNCT
eurjchem-2160	198	30	4.477	4.477	NUM
eurjchem-2160	198	31	3.01	3.01	NUM
eurjchem-2160	198	32	-	-	SYM
eurjchem-2160	198	33	3.97	3.97	NUM
eurjchem-2160	198	34	1h	1h	NUM
eurjchem-2160	198	35	(	(	PUNCT
eurjchem-2160	198	36	c9	c9	NOUN
eurjchem-2160	198	37	-	-	PUNCT
eurjchem-2160	198	38	h	h	NOUN
eurjchem-2160	198	39	)	)	PUNCT
eurjchem-2160	198	40	7.738	7.738	NUM
eurjchem-2160	198	41	7.91	7.91	NUM
eurjchem-2160	198	42	2h	2h	NUM
eurjchem-2160	198	43	(	(	PUNCT
eurjchem-2160	198	44	c6	c6	PROPN
eurjchem-2160	198	45	,	,	PUNCT
eurjchem-2160	198	46	c10	c10	PROPN
eurjchem-2160	198	47	ar	ar	PROPN
eurjchem-2160	198	48	-	-	PROPN
eurjchem-2160	198	49	h	h	NOUN
eurjchem-2160	198	50	)	)	PUNCT
eurjchem-2160	198	51	7.929	7.929	NUM
eurjchem-2160	198	52	6.40	6.40	NUM
eurjchem-2160	198	53	-	-	SYM
eurjchem-2160	198	54	6.50	6.50	NUM
eurjchem-2160	198	55	2h	2h	NUM
eurjchem-2160	198	56	(	(	PUNCT
eurjchem-2160	198	57	c7	c7	PROPN
eurjchem-2160	198	58	,	,	PUNCT
eurjchem-2160	198	59	c11	c11	PROPN
eurjchem-2160	198	60	ar	ar	PROPN
eurjchem-2160	198	61	-	-	PROPN
eurjchem-2160	198	62	h	h	NOUN
eurjchem-2160	198	63	)	)	PUNCT
eurjchem-2160	198	64	7.413	7.413	NUM
eurjchem-2160	198	65	6.18	6.18	NUM
eurjchem-2160	198	66	-	-	SYM
eurjchem-2160	198	67	6.20	6.20	NUM
eurjchem-2160	198	68	1h	1h	NUM
eurjchem-2160	198	69	(	(	PUNCT
eurjchem-2160	198	70	c8	c8	PROPN
eurjchem-2160	198	71	ar	ar	PROPN
eurjchem-2160	198	72	-	-	PROPN
eurjchem-2160	198	73	h	h	NOUN
eurjchem-2160	198	74	)	)	PUNCT
eurjchem-2160	198	75	7.217	7.217	NUM
eurjchem-2160	198	76	6.12	6.12	NUM
eurjchem-2160	198	77	13c	13c	NOUN
eurjchem-2160	198	78	c1	c1	NOUN
eurjchem-2160	198	79	75.270	75.270	NUM
eurjchem-2160	198	80	73.00	73.00	NUM
eurjchem-2160	198	81	c2	c2	PROPN
eurjchem-2160	198	82	75.634	75.634	NUM
eurjchem-2160	198	83	76.00	76.00	NUM
eurjchem-2160	198	84	c3	c3	PROPN
eurjchem-2160	198	85	32.326	32.326	NUM
eurjchem-2160	198	86	26.00	26.00	NUM
eurjchem-2160	198	87	c4	c4	NOUN
eurjchem-2160	198	88	150.878	150.878	NUM
eurjchem-2160	198	89	151.00	151.00	NUM
eurjchem-2160	198	90	c9	c9	NOUN
eurjchem-2160	198	91	135.021	135.021	NUM
eurjchem-2160	198	92	136.00	136.00	NUM
eurjchem-2160	198	93	c5	c5	PROPN
eurjchem-2160	198	94	137.713	137.713	NUM
eurjchem-2160	198	95	138.00	138.00	NUM
eurjchem-2160	198	96	c6	c6	PROPN
eurjchem-2160	198	97	,	,	PUNCT
eurjchem-2160	198	98	c10	c10	VERB
eurjchem-2160	198	99	118.809	118.809	NUM
eurjchem-2160	198	100	114.50	114.50	NUM
eurjchem-2160	198	101	-	-	SYM
eurjchem-2160	198	102	116.00	116.00	NUM
eurjchem-2160	198	103	c7	c7	NOUN
eurjchem-2160	198	104	,	,	PUNCT
eurjchem-2160	198	105	c11	c11	NOUN
eurjchem-2160	198	106	129.118	129.118	NUM
eurjchem-2160	198	107	126.80	126.80	NUM
eurjchem-2160	198	108	-	-	SYM
eurjchem-2160	198	109	127.00	127.00	NUM
eurjchem-2160	198	110	c8	c8	PROPN
eurjchem-2160	198	111	125.849	125.849	NUM
eurjchem-2160	198	112	124.00	124.00	NUM
eurjchem-2160	198	113	(	(	PUNCT
eurjchem-2160	198	114	a	a	NOUN
eurjchem-2160	198	115	)	)	PUNCT
eurjchem-2160	198	116	(	(	PUNCT
eurjchem-2160	198	117	b	b	X
eurjchem-2160	198	118	)	)	PUNCT
eurjchem-2160	198	119	figure	figure	NOUN
eurjchem-2160	198	120	7	7	NUM
eurjchem-2160	198	121	.	.	PUNCT
eurjchem-2160	199	1	experimental	experimental	ADJ
eurjchem-2160	199	2	(	(	PUNCT
eurjchem-2160	199	3	a	a	NOUN
eurjchem-2160	199	4	)	)	PUNCT
eurjchem-2160	199	5	and	and	CCONJ
eurjchem-2160	199	6	theoretical	theoretical	ADJ
eurjchem-2160	199	7	(	(	PUNCT
eurjchem-2160	199	8	b	b	NOUN
eurjchem-2160	199	9	)	)	PUNCT
eurjchem-2160	199	10	ir	ir	PROPN
eurjchem-2160	199	11	spectra	spectra	NOUN
eurjchem-2160	199	12	of	of	ADP
eurjchem-2160	199	13	2ppt	2ppt	PROPN
eurjchem-2160	199	14	.	.	PUNCT
eurjchem-2160	200	1	n	n	CCONJ
eurjchem-2160	200	2	n	n	CCONJ
eurjchem-2160	200	3	n	n	NOUN
eurjchem-2160	200	4	o	o	NOUN
eurjchem-2160	200	5	1	1	NUM
eurjchem-2160	200	6	2	2	NUM
eurjchem-2160	200	7	3	3	NUM
eurjchem-2160	200	8	9	9	NUM
eurjchem-2160	200	9	45	45	NUM
eurjchem-2160	200	10	67	67	NUM
eurjchem-2160	200	11	8	8	NUM
eurjchem-2160	200	12	9	9	NUM
eurjchem-2160	200	13	10	10	NUM
eurjchem-2160	200	14	h	h	NOUN
eurjchem-2160	200	15	h	h	NOUN
eurjchem-2160	201	1	h	h	NOUN
eurjchem-2160	201	2	h	h	NOUN
eurjchem-2160	201	3	hh	hh	INTJ
eurjchem-2160	201	4	h	h	NOUN
eurjchem-2160	201	5	h	h	PROPN
eurjchem-2160	201	6	h	h	NOUN
eurjchem-2160	201	7	figure	figure	VERB
eurjchem-2160	201	8	8	8	NUM
eurjchem-2160	201	9	.	.	PUNCT
eurjchem-2160	202	1	numbering	numbering	NOUN
eurjchem-2160	202	2	of	of	ADP
eurjchem-2160	202	3	carbon	carbon	NOUN
eurjchem-2160	202	4	atoms	atom	NOUN
eurjchem-2160	202	5	in	in	ADP
eurjchem-2160	202	6	2ppt	2ppt	NUM
eurjchem-2160	202	7	.	.	PUNCT
eurjchem-2160	203	1	these	these	PRON
eurjchem-2160	203	2	are	be	AUX
eurjchem-2160	203	3	computed	compute	VERB
eurjchem-2160	203	4	at	at	ADP
eurjchem-2160	203	5	δ	δ	PROPN
eurjchem-2160	203	6	114.5	114.5	NUM
eurjchem-2160	203	7	and	and	CCONJ
eurjchem-2160	203	8	116.0	116.0	NUM
eurjchem-2160	203	9	ppm	ppm	NOUN
eurjchem-2160	203	10	,	,	PUNCT
eurjchem-2160	203	11	respectively	respectively	ADV
eurjchem-2160	203	12	,	,	PUNCT
eurjchem-2160	203	13	by	by	ADP
eurjchem-2160	203	14	b3lyp	b3lyp	NOUN
eurjchem-2160	203	15	.	.	PUNCT
eurjchem-2160	204	1	similarly	similarly	ADV
eurjchem-2160	204	2	,	,	PUNCT
eurjchem-2160	204	3	c7	c7	PROPN
eurjchem-2160	204	4	and	and	CCONJ
eurjchem-2160	204	5	c11	c11	PROPN
eurjchem-2160	204	6	resonated	resonate	VERB
eurjchem-2160	204	7	experimentally	experimentally	ADV
eurjchem-2160	204	8	at	at	ADP
eurjchem-2160	204	9	δ	δ	PROPN
eurjchem-2160	204	10	129.118	129.118	NUM
eurjchem-2160	204	11	ppm	ppm	NOUN
eurjchem-2160	204	12	and	and	CCONJ
eurjchem-2160	204	13	corresponding	corresponding	ADJ
eurjchem-2160	204	14	signals	signal	NOUN
eurjchem-2160	204	15	were	be	AUX
eurjchem-2160	204	16	computed	compute	VERB
eurjchem-2160	204	17	at	at	ADP
eurjchem-2160	204	18	δ	δ	PROPN
eurjchem-2160	204	19	126.8	126.8	NUM
eurjchem-2160	204	20	and	and	CCONJ
eurjchem-2160	204	21	127.0	127.0	NUM
eurjchem-2160	204	22	ppm	ppm	NOUN
eurjchem-2160	204	23	,	,	PUNCT
eurjchem-2160	204	24	respectively	respectively	ADV
eurjchem-2160	204	25	.	.	PUNCT
eurjchem-2160	205	1	finally	finally	ADV
eurjchem-2160	205	2	,	,	PUNCT
eurjchem-2160	205	3	c8	c8	PROPN
eurjchem-2160	205	4	of	of	ADP
eurjchem-2160	205	5	2ppt	2ppt	NUM
eurjchem-2160	205	6	resonated	resonate	VERB
eurjchem-2160	205	7	at	at	ADP
eurjchem-2160	205	8	δ	δ	PROPN
eurjchem-2160	205	9	125.841	125.841	NUM
eurjchem-2160	205	10	ppm	ppm	NOUN
eurjchem-2160	205	11	while	while	SCONJ
eurjchem-2160	205	12	calculated	calculate	VERB
eurjchem-2160	205	13	at	at	ADP
eurjchem-2160	205	14	δ	δ	PROPN
eurjchem-2160	205	15	124.0	124.0	NUM
eurjchem-2160	205	16	ppm	ppm	NOUN
eurjchem-2160	205	17	.	.	PUNCT
eurjchem-2160	206	1	3.6	3.6	NUM
eurjchem-2160	206	2	.	.	PUNCT
eurjchem-2160	207	1	frontier	frontier	NOUN
eurjchem-2160	207	2	molecular	molecular	ADJ
eurjchem-2160	207	3	orbital	orbital	ADJ
eurjchem-2160	207	4	analysis	analysis	NOUN
eurjchem-2160	207	5	frontier	frontier	NOUN
eurjchem-2160	207	6	molecular	molecular	ADJ
eurjchem-2160	207	7	orbital	orbital	ADJ
eurjchem-2160	207	8	(	(	PUNCT
eurjchem-2160	207	9	fmo	fmo	NOUN
eurjchem-2160	207	10	)	)	PUNCT
eurjchem-2160	207	11	analysis	analysis	NOUN
eurjchem-2160	207	12	is	be	AUX
eurjchem-2160	207	13	of	of	ADP
eurjchem-2160	207	14	great	great	ADJ
eurjchem-2160	207	15	use	use	NOUN
eurjchem-2160	207	16	in	in	ADP
eurjchem-2160	207	17	determining	determine	VERB
eurjchem-2160	207	18	the	the	DET
eurjchem-2160	207	19	electronic	electronic	ADJ
eurjchem-2160	207	20	and	and	CCONJ
eurjchem-2160	207	21	optical	optical	ADJ
eurjchem-2160	207	22	properties	property	NOUN
eurjchem-2160	207	23	of	of	ADP
eurjchem-2160	207	24	the	the	DET
eurjchem-2160	207	25	organic	organic	ADJ
eurjchem-2160	207	26	molecule	molecule	NOUN
eurjchem-2160	207	27	[	[	X
eurjchem-2160	207	28	45,46	45,46	NOUN
eurjchem-2160	207	29	]	]	PUNCT
eurjchem-2160	207	30	.	.	PUNCT
eurjchem-2160	208	1	the	the	DET
eurjchem-2160	208	2	highest	high	ADJ
eurjchem-2160	208	3	occupied	occupy	VERB
eurjchem-2160	208	4	molecular	molecular	ADJ
eurjchem-2160	208	5	orbital	orbital	ADJ
eurjchem-2160	208	6	(	(	PUNCT
eurjchem-2160	208	7	homo	homo	NOUN
eurjchem-2160	208	8	)	)	PUNCT
eurjchem-2160	208	9	acts	act	VERB
eurjchem-2160	208	10	as	as	ADP
eurjchem-2160	208	11	electron	electron	NOUN
eurjchem-2160	208	12	donor	donor	NOUN
eurjchem-2160	208	13	whereas	whereas	SCONJ
eurjchem-2160	208	14	on	on	ADP
eurjchem-2160	208	15	the	the	DET
eurjchem-2160	208	16	other	other	ADJ
eurjchem-2160	208	17	hand	hand	NOUN
eurjchem-2160	208	18	lowest	lowest	ADV
eurjchem-2160	208	19	unoccupied	unoccupied	ADJ
eurjchem-2160	208	20	molecular	molecular	ADJ
eurjchem-2160	208	21	orbital	orbital	ADJ
eurjchem-2160	208	22	(	(	PUNCT
eurjchem-2160	208	23	lumo	lumo	NOUN
eurjchem-2160	208	24	)	)	PUNCT
eurjchem-2160	208	25	acts	act	NOUN
eurjchem-2160	208	26	as	as	ADP
eurjchem-2160	208	27	electron	electron	NOUN
eurjchem-2160	208	28	acceptor	acceptor	NOUN
eurjchem-2160	208	29	.	.	PUNCT
eurjchem-2160	209	1	for	for	ADP
eurjchem-2160	209	2	2ppt	2ppt	NUM
eurjchem-2160	209	3	,	,	PUNCT
eurjchem-2160	209	4	the	the	DET
eurjchem-2160	209	5	energies	energy	NOUN
eurjchem-2160	209	6	of	of	ADP
eurjchem-2160	209	7	homo	homo	NOUN
eurjchem-2160	209	8	and	and	CCONJ
eurjchem-2160	209	9	lumo	lumo	NOUN
eurjchem-2160	209	10	are	be	AUX
eurjchem-2160	209	11	6.1802	6.1802	NUM
eurjchem-2160	209	12	and	and	CCONJ
eurjchem-2160	209	13	-0.8201	-0.8201	NOUN
eurjchem-2160	209	14	ev	ev	VERB
eurjchem-2160	209	15	,	,	PUNCT
eurjchem-2160	209	16	respectively	respectively	ADV
eurjchem-2160	209	17	.	.	PUNCT
eurjchem-2160	210	1	the	the	DET
eurjchem-2160	210	2	band	band	NOUN
eurjchem-2160	210	3	gap	gap	NOUN
eurjchem-2160	210	4	(	(	PUNCT
eurjchem-2160	210	5	eg	eg	NOUN
eurjchem-2160	210	6	)	)	PUNCT
eurjchem-2160	210	7	is	be	AUX
eurjchem-2160	210	8	the	the	DET
eurjchem-2160	210	9	difference	difference	NOUN
eurjchem-2160	210	10	between	between	ADP
eurjchem-2160	210	11	the	the	DET
eurjchem-2160	210	12	energy	energy	NOUN
eurjchem-2160	210	13	of	of	ADP
eurjchem-2160	210	14	lumo	lumo	NOUN
eurjchem-2160	210	15	to	to	ADP
eurjchem-2160	210	16	that	that	PRON
eurjchem-2160	210	17	of	of	ADP
eurjchem-2160	210	18	homo	homo	NOUN
eurjchem-2160	210	19	,	,	PUNCT
eurjchem-2160	210	20	which	which	PRON
eurjchem-2160	210	21	has	have	AUX
eurjchem-2160	210	22	been	be	AUX
eurjchem-2160	210	23	important	important	ADJ
eurjchem-2160	210	24	in	in	ADP
eurjchem-2160	210	25	explaining	explain	VERB
eurjchem-2160	210	26	the	the	DET
eurjchem-2160	210	27	reactivity	reactivity	NOUN
eurjchem-2160	210	28	and	and	CCONJ
eurjchem-2160	210	29	stability	stability	NOUN
eurjchem-2160	210	30	of	of	ADP
eurjchem-2160	210	31	organic	organic	ADJ
eurjchem-2160	210	32	molecules	molecule	NOUN
eurjchem-2160	210	33	.	.	PUNCT
eurjchem-2160	211	1	lower	low	ADJ
eurjchem-2160	211	2	the	the	DET
eurjchem-2160	211	3	eg	eg	NOUN
eurjchem-2160	211	4	of	of	ADP
eurjchem-2160	211	5	the	the	DET
eurjchem-2160	211	6	molecule	molecule	NOUN
eurjchem-2160	211	7	corresponds	correspond	VERB
eurjchem-2160	211	8	to	to	ADP
eurjchem-2160	211	9	the	the	DET
eurjchem-2160	211	10	least	least	ADJ
eurjchem-2160	211	11	stability	stability	NOUN
eurjchem-2160	211	12	and	and	CCONJ
eurjchem-2160	211	13	more	more	ADJ
eurjchem-2160	211	14	reactivity	reactivity	NOUN
eurjchem-2160	211	15	whereas	whereas	SCONJ
eurjchem-2160	211	16	higher	high	ADJ
eurjchem-2160	211	17	eg	eg	NOUN
eurjchem-2160	211	18	has	have	VERB
eurjchem-2160	211	19	relevance	relevance	NOUN
eurjchem-2160	211	20	to	to	ADP
eurjchem-2160	211	21	most	most	ADJ
eurjchem-2160	211	22	stability	stability	NOUN
eurjchem-2160	211	23	and	and	CCONJ
eurjchem-2160	211	24	less	less	ADJ
eurjchem-2160	211	25	reactivity	reactivity	NOUN
eurjchem-2160	211	26	.	.	PUNCT
eurjchem-2160	212	1	466	466	NUM
eurjchem-2160	212	2	somagond	somagond	NOUN
eurjchem-2160	212	3	et	et	PROPN
eurjchem-2160	212	4	al	al	PROPN
eurjchem-2160	212	5	.	.	PUNCT
eurjchem-2160	212	6	/	/	SYM
eurjchem-2160	212	7	european	european	PROPN
eurjchem-2160	212	8	journal	journal	PROPN
eurjchem-2160	212	9	of	of	ADP
eurjchem-2160	212	10	chemistry	chemistry	NOUN
eurjchem-2160	212	11	12	12	NUM
eurjchem-2160	212	12	(	(	PUNCT
eurjchem-2160	212	13	4	4	NUM
eurjchem-2160	212	14	)	)	PUNCT
eurjchem-2160	212	15	(	(	PUNCT
eurjchem-2160	212	16	2021	2021	NUM
eurjchem-2160	212	17	)	)	PUNCT
eurjchem-2160	212	18	459	459	NUM
eurjchem-2160	212	19	-	-	SYM
eurjchem-2160	212	20	468	468	NUM
eurjchem-2160	212	21	2021	2021	NUM
eurjchem-2160	212	22	–	–	PUNCT
eurjchem-2160	212	23	european	european	ADJ
eurjchem-2160	212	24	journal	journal	NOUN
eurjchem-2160	212	25	of	of	ADP
eurjchem-2160	212	26	chemistry	chemistry	NOUN
eurjchem-2160	212	27	–	–	PUNCT
eurjchem-2160	212	28	cc	cc	NOUN
eurjchem-2160	212	29	by	by	ADP
eurjchem-2160	212	30	nc	nc	PROPN
eurjchem-2160	212	31	–	–	PUNCT
eurjchem-2160	212	32	doi	doi	NOUN
eurjchem-2160	212	33	:	:	PUNCT
eurjchem-2160	212	34	10.5155	10.5155	NUM
eurjchem-2160	212	35	/	/	SYM
eurjchem-2160	212	36	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	212	37	-	-	SYM
eurjchem-2160	212	38	468.2160	468.2160	NUM
eurjchem-2160	212	39	table	table	NOUN
eurjchem-2160	212	40	5	5	NUM
eurjchem-2160	212	41	.	.	PUNCT
eurjchem-2160	212	42	global	global	ADJ
eurjchem-2160	212	43	reactivity	reactivity	NOUN
eurjchem-2160	212	44	parameters	parameter	NOUN
eurjchem-2160	212	45	.	.	PUNCT
eurjchem-2160	213	1	global	global	ADJ
eurjchem-2160	213	2	reactivity	reactivity	NOUN
eurjchem-2160	213	3	parameter	parameter	NOUN
eurjchem-2160	213	4	value	value	NOUN
eurjchem-2160	213	5	(	(	PUNCT
eurjchem-2160	213	6	ev	ev	NOUN
eurjchem-2160	213	7	)	)	PUNCT
eurjchem-2160	213	8	chemical	chemical	ADJ
eurjchem-2160	213	9	hardness	hardness	NOUN
eurjchem-2160	213	10	,	,	PUNCT
eurjchem-2160	213	11	(	(	PUNCT
eurjchem-2160	213	12	η	η	NOUN
eurjchem-2160	213	13	)	)	PUNCT
eurjchem-2160	213	14	2.68	2.68	NUM
eurjchem-2160	213	15	electronegativity	electronegativity	NOUN
eurjchem-2160	213	16	(	(	PUNCT
eurjchem-2160	213	17	χ	χ	NOUN
eurjchem-2160	213	18	)	)	PUNCT
eurjchem-2160	213	19	3.50	3.50	NUM
eurjchem-2160	213	20	electronic	electronic	ADJ
eurjchem-2160	213	21	chemical	chemical	NOUN
eurjchem-2160	213	22	potential	potential	NOUN
eurjchem-2160	213	23	(	(	PUNCT
eurjchem-2160	213	24	μ	μ	NOUN
eurjchem-2160	213	25	)	)	PUNCT
eurjchem-2160	213	26	-3.50	-3.50	PROPN
eurjchem-2160	213	27	global	global	ADJ
eurjchem-2160	213	28	electrophilicity	electrophilicity	NOUN
eurjchem-2160	213	29	index	index	NOUN
eurjchem-2160	213	30	(	(	PUNCT
eurjchem-2160	213	31	ω	ω	NOUN
eurjchem-2160	213	32	)	)	PUNCT
eurjchem-2160	213	33	2.285	2.285	NUM
eurjchem-2160	213	34	chemical	chemical	NOUN
eurjchem-2160	213	35	softness	softness	NOUN
eurjchem-2160	213	36	(	(	PUNCT
eurjchem-2160	213	37	s	s	NOUN
eurjchem-2160	213	38	)	)	PUNCT
eurjchem-2160	213	39	0.186	0.186	NUM
eurjchem-2160	213	40	figure	figure	NOUN
eurjchem-2160	213	41	9	9	NUM
eurjchem-2160	213	42	.	.	PUNCT
eurjchem-2160	214	1	the	the	DET
eurjchem-2160	214	2	homo	homo	NOUN
eurjchem-2160	214	3	-	-	PUNCT
eurjchem-2160	214	4	lumo	lumo	NOUN
eurjchem-2160	214	5	plot	plot	NOUN
eurjchem-2160	214	6	of	of	ADP
eurjchem-2160	214	7	the	the	DET
eurjchem-2160	214	8	2ppt	2ppt	NUM
eurjchem-2160	214	9	molecule	molecule	NOUN
eurjchem-2160	214	10	.	.	PUNCT
eurjchem-2160	215	1	(	(	PUNCT
eurjchem-2160	215	2	a	a	X
eurjchem-2160	215	3	)	)	PUNCT
eurjchem-2160	215	4	(	(	PUNCT
eurjchem-2160	215	5	b	b	X
eurjchem-2160	215	6	)	)	PUNCT
eurjchem-2160	215	7	figure	figure	NOUN
eurjchem-2160	215	8	10	10	NUM
eurjchem-2160	215	9	.	.	PUNCT
eurjchem-2160	216	1	correlation	correlation	NOUN
eurjchem-2160	216	2	graphs	graph	NOUN
eurjchem-2160	216	3	between	between	ADP
eurjchem-2160	216	4	the	the	DET
eurjchem-2160	216	5	experimental	experimental	ADJ
eurjchem-2160	216	6	and	and	CCONJ
eurjchem-2160	216	7	theoretical	theoretical	ADJ
eurjchem-2160	216	8	(	(	PUNCT
eurjchem-2160	216	9	a	a	NOUN
eurjchem-2160	216	10	)	)	PUNCT
eurjchem-2160	216	11	bond	bond	NOUN
eurjchem-2160	216	12	lengths	length	NOUN
eurjchem-2160	216	13	and	and	CCONJ
eurjchem-2160	216	14	(	(	PUNCT
eurjchem-2160	216	15	b	b	NOUN
eurjchem-2160	216	16	)	)	PUNCT
eurjchem-2160	216	17	bond	bond	NOUN
eurjchem-2160	216	18	angles	angle	NOUN
eurjchem-2160	216	19	.	.	PUNCT
eurjchem-2160	217	1	for	for	ADP
eurjchem-2160	217	2	2ppt	2ppt	NUM
eurjchem-2160	217	3	,	,	PUNCT
eurjchem-2160	217	4	eg	eg	NOUN
eurjchem-2160	217	5	has	have	AUX
eurjchem-2160	217	6	found	find	VERB
eurjchem-2160	217	7	to	to	PART
eurjchem-2160	217	8	be	be	AUX
eurjchem-2160	217	9	5.3601	5.3601	NUM
eurjchem-2160	217	10	ev	ev	NOUN
eurjchem-2160	217	11	.	.	PUNCT
eurjchem-2160	218	1	the	the	DET
eurjchem-2160	218	2	large	large	ADJ
eurjchem-2160	218	3	eg	eg	NOUN
eurjchem-2160	218	4	value	value	NOUN
eurjchem-2160	218	5	indicates	indicate	VERB
eurjchem-2160	218	6	the	the	DET
eurjchem-2160	218	7	high	high	ADJ
eurjchem-2160	218	8	stability	stability	NOUN
eurjchem-2160	218	9	of	of	ADP
eurjchem-2160	218	10	the	the	DET
eurjchem-2160	218	11	2ppt	2ppt	PROPN
eurjchem-2160	218	12	(	(	PUNCT
eurjchem-2160	218	13	figure	figure	NOUN
eurjchem-2160	218	14	9	9	NUM
eurjchem-2160	218	15	)	)	PUNCT
eurjchem-2160	218	16	.	.	PUNCT
eurjchem-2160	219	1	the	the	DET
eurjchem-2160	219	2	global	global	ADJ
eurjchem-2160	219	3	reactivity	reactivity	NOUN
eurjchem-2160	219	4	parameters	parameter	NOUN
eurjchem-2160	219	5	have	have	AUX
eurjchem-2160	219	6	been	be	AUX
eurjchem-2160	219	7	calculated	calculate	VERB
eurjchem-2160	219	8	using	use	VERB
eurjchem-2160	219	9	homo	homo	NOUN
eurjchem-2160	219	10	and	and	CCONJ
eurjchem-2160	219	11	lumo	lumo	NOUN
eurjchem-2160	219	12	energies	energy	NOUN
eurjchem-2160	219	13	as	as	SCONJ
eurjchem-2160	219	14	given	give	VERB
eurjchem-2160	219	15	in	in	ADP
eurjchem-2160	219	16	table	table	NOUN
eurjchem-2160	219	17	5	5	NUM
eurjchem-2160	219	18	.	.	PUNCT
eurjchem-2160	220	1	the	the	DET
eurjchem-2160	220	2	equations	equation	NOUN
eurjchem-2160	220	3	for	for	ADP
eurjchem-2160	220	4	the	the	DET
eurjchem-2160	220	5	calculation	calculation	NOUN
eurjchem-2160	220	6	of	of	ADP
eurjchem-2160	220	7	these	these	DET
eurjchem-2160	220	8	parameters	parameter	NOUN
eurjchem-2160	220	9	are	be	AUX
eurjchem-2160	220	10	given	give	VERB
eurjchem-2160	220	11	in	in	ADP
eurjchem-2160	220	12	electronic	electronic	ADJ
eurjchem-2160	220	13	supplementary	supplementary	ADJ
eurjchem-2160	220	14	information	information	NOUN
eurjchem-2160	220	15	.	.	PUNCT
eurjchem-2160	221	1	3.7	3.7	NUM
eurjchem-2160	221	2	.	.	PUNCT
eurjchem-2160	221	3	structural	structural	ADJ
eurjchem-2160	221	4	correlation	correlation	NOUN
eurjchem-2160	221	5	of	of	ADP
eurjchem-2160	221	6	2ppt	2ppt	NUM
eurjchem-2160	221	7	by	by	ADP
eurjchem-2160	221	8	dft	dft	PROPN
eurjchem-2160	221	9	and	and	CCONJ
eurjchem-2160	221	10	xrd	xrd	PROPN
eurjchem-2160	221	11	studies	study	NOUN
eurjchem-2160	221	12	conventionally	conventionally	ADV
eurjchem-2160	221	13	,	,	PUNCT
eurjchem-2160	221	14	two	two	NUM
eurjchem-2160	221	15	methods	method	NOUN
eurjchem-2160	221	16	were	be	AUX
eurjchem-2160	221	17	used	use	VERB
eurjchem-2160	221	18	in	in	ADP
eurjchem-2160	221	19	comparison	comparison	NOUN
eurjchem-2160	221	20	of	of	ADP
eurjchem-2160	221	21	the	the	DET
eurjchem-2160	221	22	molecular	molecular	ADJ
eurjchem-2160	221	23	structures	structure	NOUN
eurjchem-2160	221	24	.	.	PUNCT
eurjchem-2160	222	1	the	the	DET
eurjchem-2160	222	2	first	first	ADJ
eurjchem-2160	222	3	method	method	NOUN
eurjchem-2160	222	4	is	be	AUX
eurjchem-2160	222	5	to	to	PART
eurjchem-2160	222	6	calculate	calculate	VERB
eurjchem-2160	222	7	the	the	DET
eurjchem-2160	222	8	correlation	correlation	NOUN
eurjchem-2160	222	9	value	value	NOUN
eurjchem-2160	222	10	(	(	PUNCT
eurjchem-2160	222	11	r2	r2	PROPN
eurjchem-2160	222	12	)	)	PUNCT
eurjchem-2160	222	13	.	.	PUNCT
eurjchem-2160	223	1	the	the	DET
eurjchem-2160	223	2	optimized	optimize	VERB
eurjchem-2160	223	3	geometrical	geometrical	ADJ
eurjchem-2160	223	4	parameters	parameter	NOUN
eurjchem-2160	223	5	(	(	PUNCT
eurjchem-2160	223	6	bond	bond	NOUN
eurjchem-2160	223	7	lengths	length	NOUN
eurjchem-2160	223	8	and	and	CCONJ
eurjchem-2160	223	9	angles	angle	NOUN
eurjchem-2160	223	10	)	)	PUNCT
eurjchem-2160	223	11	calculated	calculate	VERB
eurjchem-2160	223	12	by	by	ADP
eurjchem-2160	223	13	the	the	DET
eurjchem-2160	223	14	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-2160	223	15	,	,	PUNCT
eurjchem-2160	223	16	p	p	NOUN
eurjchem-2160	223	17	)	)	PUNCT
eurjchem-2160	223	18	basis	basis	NOUN
eurjchem-2160	223	19	set	set	NOUN
eurjchem-2160	223	20	.	.	PUNCT
eurjchem-2160	224	1	we	we	PRON
eurjchem-2160	224	2	have	have	AUX
eurjchem-2160	224	3	created	create	VERB
eurjchem-2160	224	4	the	the	DET
eurjchem-2160	224	5	correlation	correlation	NOUN
eurjchem-2160	224	6	graph	graph	NOUN
eurjchem-2160	224	7	in	in	ADP
eurjchem-2160	224	8	figure	figure	NOUN
eurjchem-2160	224	9	10	10	NUM
eurjchem-2160	224	10	based	base	VERB
eurjchem-2160	224	11	on	on	ADP
eurjchem-2160	224	12	the	the	DET
eurjchem-2160	224	13	correlation	correlation	NOUN
eurjchem-2160	224	14	calculations	calculation	NOUN
eurjchem-2160	224	15	.	.	PUNCT
eurjchem-2160	225	1	y	y	NOUN
eurjchem-2160	225	2	=	=	PUNCT
eurjchem-2160	225	3	0.9123x	0.9123x	PROPN
eurjchem-2160	225	4	+	+	CCONJ
eurjchem-2160	225	5	0.1383	0.1383	NUM
eurjchem-2160	225	6	r²	r²	NOUN
eurjchem-2160	225	7	=	=	NOUN
eurjchem-2160	225	8	0.993	0.993	NUM
eurjchem-2160	225	9	1.10	1.10	NUM
eurjchem-2160	225	10	1.15	1.15	NUM
eurjchem-2160	225	11	1.20	1.20	NUM
eurjchem-2160	225	12	1.25	1.25	NUM
eurjchem-2160	225	13	1.30	1.30	NUM
eurjchem-2160	225	14	1.35	1.35	NUM
eurjchem-2160	225	15	1.40	1.40	NUM
eurjchem-2160	225	16	1.45	1.45	NUM
eurjchem-2160	225	17	1.50	1.50	NUM
eurjchem-2160	225	18	1.10	1.10	NUM
eurjchem-2160	225	19	1.15	1.15	NUM
eurjchem-2160	225	20	1.20	1.20	NUM
eurjchem-2160	225	21	1.25	1.25	NUM
eurjchem-2160	225	22	1.30	1.30	NUM
eurjchem-2160	225	23	1.35	1.35	NUM
eurjchem-2160	225	24	1.40	1.40	NUM
eurjchem-2160	225	25	1.45	1.45	NUM
eurjchem-2160	225	26	1.50	1.50	NUM
eurjchem-2160	225	27	th	th	NUM
eurjchem-2160	225	28	eo	eo	X
eurjchem-2160	225	29	re	re	PROPN
eurjchem-2160	225	30	tic	tic	PROPN
eurjchem-2160	225	31	al	al	PROPN
eurjchem-2160	225	32	,	,	PUNCT
eurjchem-2160	225	33	å	å	PROPN
eurjchem-2160	225	34	experimental	experimental	NOUN
eurjchem-2160	225	35	,	,	PUNCT
eurjchem-2160	225	36	å	å	PROPN
eurjchem-2160	225	37	y	y	PROPN
eurjchem-2160	225	38	=	=	SYM
eurjchem-2160	225	39	1.0134x	1.0134x	PROPN
eurjchem-2160	225	40	1.8161	1.8161	NUM
eurjchem-2160	225	41	r²	r²	NOUN
eurjchem-2160	225	42	=	=	PUNCT
eurjchem-2160	225	43	0.9878	0.9878	NUM
eurjchem-2160	225	44	100.0	100.0	NUM
eurjchem-2160	225	45	110.0	110.0	NUM
eurjchem-2160	225	46	120.0	120.0	NUM
eurjchem-2160	225	47	130.0	130.0	NUM
eurjchem-2160	225	48	140.0	140.0	NUM
eurjchem-2160	225	49	150.0	150.0	NUM
eurjchem-2160	225	50	160.0	160.0	NUM
eurjchem-2160	225	51	170.0	170.0	NUM
eurjchem-2160	225	52	180.0	180.0	NUM
eurjchem-2160	225	53	190.0	190.0	NUM
eurjchem-2160	225	54	100.0	100.0	NUM
eurjchem-2160	225	55	110.0	110.0	NUM
eurjchem-2160	225	56	120.0	120.0	NUM
eurjchem-2160	225	57	130.0	130.0	NUM
eurjchem-2160	225	58	140.0	140.0	NUM
eurjchem-2160	225	59	150.0	150.0	NUM
eurjchem-2160	225	60	160.0	160.0	NUM
eurjchem-2160	225	61	170.0	170.0	NUM
eurjchem-2160	225	62	180.0	180.0	NUM
eurjchem-2160	225	63	190.0	190.0	NUM
eurjchem-2160	225	64	th	th	NUM
eurjchem-2160	225	65	eo	eo	X
eurjchem-2160	225	66	re	re	PROPN
eurjchem-2160	225	67	tic	tic	PROPN
eurjchem-2160	225	68	al	al	PROPN
eurjchem-2160	225	69	,	,	PUNCT
eurjchem-2160	225	70	å	å	PROPN
eurjchem-2160	225	71	experimental	experimental	NOUN
eurjchem-2160	225	72	,	,	PUNCT
eurjchem-2160	225	73	å	å	PROPN
eurjchem-2160	225	74	somagond	somagond	NOUN
eurjchem-2160	225	75	et	et	NOUN
eurjchem-2160	225	76	al	al	PROPN
eurjchem-2160	225	77	.	.	PUNCT
eurjchem-2160	225	78	/	/	SYM
eurjchem-2160	225	79	european	european	PROPN
eurjchem-2160	225	80	journal	journal	PROPN
eurjchem-2160	225	81	of	of	ADP
eurjchem-2160	225	82	chemistry	chemistry	NOUN
eurjchem-2160	225	83	12	12	NUM
eurjchem-2160	225	84	(	(	PUNCT
eurjchem-2160	225	85	4	4	NUM
eurjchem-2160	225	86	)	)	PUNCT
eurjchem-2160	225	87	(	(	PUNCT
eurjchem-2160	225	88	2021	2021	NUM
eurjchem-2160	225	89	)	)	PUNCT
eurjchem-2160	225	90	459	459	NUM
eurjchem-2160	225	91	-	-	SYM
eurjchem-2160	225	92	468	468	NUM
eurjchem-2160	225	93	467	467	NUM
eurjchem-2160	225	94	2021	2021	NUM
eurjchem-2160	225	95	–	–	PUNCT
eurjchem-2160	225	96	european	european	ADJ
eurjchem-2160	225	97	journal	journal	NOUN
eurjchem-2160	225	98	of	of	ADP
eurjchem-2160	225	99	chemistry	chemistry	NOUN
eurjchem-2160	225	100	–	–	PUNCT
eurjchem-2160	225	101	cc	cc	NOUN
eurjchem-2160	225	102	by	by	ADP
eurjchem-2160	225	103	nc	nc	PROPN
eurjchem-2160	225	104	–	–	PUNCT
eurjchem-2160	225	105	doi	doi	NOUN
eurjchem-2160	225	106	:	:	PUNCT
eurjchem-2160	225	107	10.5155	10.5155	NUM
eurjchem-2160	225	108	/	/	SYM
eurjchem-2160	225	109	eurjchem.12.4.459	eurjchem.12.4.459	NOUN
eurjchem-2160	225	110	-	-	SYM
eurjchem-2160	225	111	468.2160	468.2160	NUM
eurjchem-2160	225	112	figure	figure	NOUN
eurjchem-2160	225	113	11	11	NUM
eurjchem-2160	225	114	.	.	PUNCT
eurjchem-2160	226	1	superimposition	superimposition	NOUN
eurjchem-2160	226	2	diagram	diagram	NOUN
eurjchem-2160	226	3	of	of	ADP
eurjchem-2160	226	4	2ppt	2ppt	PROPN
eurjchem-2160	226	5	[	[	X
eurjchem-2160	226	6	experimental	experimental	ADJ
eurjchem-2160	226	7	(	(	PUNCT
eurjchem-2160	226	8	x	x	NOUN
eurjchem-2160	226	9	-	-	NOUN
eurjchem-2160	226	10	ray	ray	NOUN
eurjchem-2160	226	11	,	,	PUNCT
eurjchem-2160	226	12	blue	blue	ADJ
eurjchem-2160	226	13	stick	stick	PROPN
eurjchem-2160	226	14	model	model	PROPN
eurjchem-2160	226	15	)	)	PUNCT
eurjchem-2160	226	16	;	;	PUNCT
eurjchem-2160	226	17	theoretical	theoretical	ADJ
eurjchem-2160	226	18	(	(	PUNCT
eurjchem-2160	226	19	dft	dft	PROPN
eurjchem-2160	226	20	,	,	PUNCT
eurjchem-2160	226	21	red	red	PROPN
eurjchem-2160	226	22	stick	stick	PROPN
eurjchem-2160	226	23	model	model	PROPN
eurjchem-2160	226	24	)	)	PUNCT
eurjchem-2160	226	25	]	]	PUNCT
eurjchem-2160	226	26	.	.	PUNCT
eurjchem-2160	227	1	calculated	calculate	VERB
eurjchem-2160	227	2	r2	r2	PROPN
eurjchem-2160	227	3	values	value	NOUN
eurjchem-2160	227	4	are	be	AUX
eurjchem-2160	227	5	0.993	0.993	NUM
eurjchem-2160	227	6	and	and	CCONJ
eurjchem-2160	227	7	0.988	0.988	NUM
eurjchem-2160	227	8	for	for	ADP
eurjchem-2160	227	9	bond	bond	NOUN
eurjchem-2160	227	10	lengths	length	NOUN
eurjchem-2160	227	11	and	and	CCONJ
eurjchem-2160	227	12	angles	angle	NOUN
eurjchem-2160	227	13	,	,	PUNCT
eurjchem-2160	227	14	respectively	respectively	ADV
eurjchem-2160	227	15	.	.	PUNCT
eurjchem-2160	228	1	according	accord	VERB
eurjchem-2160	228	2	to	to	ADP
eurjchem-2160	228	3	correlations	correlation	NOUN
eurjchem-2160	228	4	values	value	NOUN
eurjchem-2160	228	5	,	,	PUNCT
eurjchem-2160	228	6	the	the	DET
eurjchem-2160	228	7	b3lyp/6	b3lyp/6	PROPN
eurjchem-2160	228	8	-	-	NOUN
eurjchem-2160	228	9	311g(d	311g(d	NUM
eurjchem-2160	228	10	,	,	PUNCT
eurjchem-2160	228	11	p	p	NOUN
eurjchem-2160	228	12	)	)	PUNCT
eurjchem-2160	228	13	method	method	NOUN
eurjchem-2160	228	14	gave	give	VERB
eurjchem-2160	228	15	accurate	accurate	ADJ
eurjchem-2160	228	16	results	result	NOUN
eurjchem-2160	228	17	for	for	ADP
eurjchem-2160	228	18	the	the	DET
eurjchem-2160	228	19	bond	bond	NOUN
eurjchem-2160	228	20	lengths	length	NOUN
eurjchem-2160	228	21	,	,	PUNCT
eurjchem-2160	228	22	bond	bond	NOUN
eurjchem-2160	228	23	angles	angle	NOUN
eurjchem-2160	228	24	,	,	PUNCT
eurjchem-2160	228	25	compared	compare	VERB
eurjchem-2160	228	26	with	with	ADP
eurjchem-2160	228	27	x	x	ADJ
eurjchem-2160	228	28	-	-	NOUN
eurjchem-2160	228	29	ray	ray	NOUN
eurjchem-2160	228	30	diffraction	diffraction	NOUN
eurjchem-2160	228	31	studies	study	NOUN
eurjchem-2160	228	32	.	.	PUNCT
eurjchem-2160	229	1	the	the	DET
eurjchem-2160	229	2	optimized	optimize	VERB
eurjchem-2160	229	3	parameters	parameter	NOUN
eurjchem-2160	229	4	such	such	ADJ
eurjchem-2160	229	5	as	as	ADP
eurjchem-2160	229	6	bond	bond	NOUN
eurjchem-2160	229	7	length	length	NOUN
eurjchem-2160	229	8	and	and	CCONJ
eurjchem-2160	229	9	bond	bond	NOUN
eurjchem-2160	229	10	angles	angle	NOUN
eurjchem-2160	229	11	which	which	PRON
eurjchem-2160	229	12	are	be	AUX
eurjchem-2160	229	13	compared	compare	VERB
eurjchem-2160	229	14	with	with	ADP
eurjchem-2160	229	15	those	those	PRON
eurjchem-2160	229	16	of	of	ADP
eurjchem-2160	229	17	experimental	experimental	ADJ
eurjchem-2160	229	18	values	value	NOUN
eurjchem-2160	229	19	(	(	PUNCT
eurjchem-2160	229	20	table	table	NOUN
eurjchem-2160	229	21	2	2	NUM
eurjchem-2160	229	22	)	)	PUNCT
eurjchem-2160	229	23	.	.	PUNCT
eurjchem-2160	230	1	the	the	DET
eurjchem-2160	230	2	second	second	ADJ
eurjchem-2160	230	3	method	method	NOUN
eurjchem-2160	230	4	involves	involve	VERB
eurjchem-2160	230	5	the	the	DET
eurjchem-2160	230	6	comparison	comparison	NOUN
eurjchem-2160	230	7	of	of	ADP
eurjchem-2160	230	8	the	the	DET
eurjchem-2160	230	9	structures	structure	NOUN
eurjchem-2160	230	10	obtained	obtain	VERB
eurjchem-2160	230	11	with	with	ADP
eurjchem-2160	230	12	the	the	DET
eurjchem-2160	230	13	theoretical	theoretical	ADJ
eurjchem-2160	230	14	calculations	calculation	NOUN
eurjchem-2160	230	15	by	by	ADP
eurjchem-2160	230	16	superimposing	superimpose	VERB
eurjchem-2160	230	17	the	the	DET
eurjchem-2160	230	18	molecular	molecular	ADJ
eurjchem-2160	230	19	skeleton	skeleton	NOUN
eurjchem-2160	230	20	with	with	ADP
eurjchem-2160	230	21	that	that	PRON
eurjchem-2160	230	22	obtained	obtain	VERB
eurjchem-2160	230	23	from	from	ADP
eurjchem-2160	230	24	x	x	ADJ
eurjchem-2160	230	25	-	-	NOUN
eurjchem-2160	230	26	ray	ray	NOUN
eurjchem-2160	230	27	diffraction	diffraction	NOUN
eurjchem-2160	230	28	giving	give	VERB
eurjchem-2160	230	29	a	a	DET
eurjchem-2160	230	30	rmse	rmse	NOUN
eurjchem-2160	230	31	of	of	ADP
eurjchem-2160	230	32	3.1	3.1	NUM
eurjchem-2160	230	33	å	å	NOUN
eurjchem-2160	230	34	for	for	ADP
eurjchem-2160	230	35	b3lyp/6	b3lyp/6	PROPN
eurjchem-2160	230	36	-	-	NOUN
eurjchem-2160	230	37	311g(d	311g(d	NUM
eurjchem-2160	230	38	,	,	PUNCT
eurjchem-2160	230	39	p	p	NOUN
eurjchem-2160	230	40	)	)	PUNCT
eurjchem-2160	230	41	basis	basis	NOUN
eurjchem-2160	230	42	sets	set	NOUN
eurjchem-2160	230	43	(	(	PUNCT
eurjchem-2160	230	44	figure	figure	NOUN
eurjchem-2160	230	45	11	11	NUM
eurjchem-2160	230	46	)	)	PUNCT
eurjchem-2160	230	47	.	.	PUNCT
eurjchem-2160	231	1	according	accord	VERB
eurjchem-2160	231	2	to	to	ADP
eurjchem-2160	231	3	these	these	DET
eurjchem-2160	231	4	results	result	NOUN
eurjchem-2160	231	5	,	,	PUNCT
eurjchem-2160	231	6	it	it	PRON
eurjchem-2160	231	7	may	may	AUX
eurjchem-2160	231	8	be	be	AUX
eurjchem-2160	231	9	concluded	conclude	VERB
eurjchem-2160	231	10	that	that	SCONJ
eurjchem-2160	231	11	the	the	DET
eurjchem-2160	231	12	b3lyp/6	b3lyp/6	PROPN
eurjchem-2160	231	13	-	-	NOUN
eurjchem-2160	231	14	311g(d	311g(d	NUM
eurjchem-2160	231	15	,	,	PUNCT
eurjchem-2160	231	16	p	p	NOUN
eurjchem-2160	231	17	)	)	PUNCT
eurjchem-2160	231	18	calculation	calculation	NOUN
eurjchem-2160	231	19	reproduced	reproduce	VERB
eurjchem-2160	231	20	the	the	DET
eurjchem-2160	231	21	geometry	geometry	NOUN
eurjchem-2160	231	22	of	of	ADP
eurjchem-2160	231	23	the	the	DET
eurjchem-2160	231	24	title	title	NOUN
eurjchem-2160	231	25	compound	compound	NOUN
eurjchem-2160	231	26	.	.	PUNCT
eurjchem-2160	232	1	theoretical	theoretical	ADJ
eurjchem-2160	232	2	calculations	calculation	NOUN
eurjchem-2160	232	3	were	be	AUX
eurjchem-2160	232	4	carried	carry	VERB
eurjchem-2160	232	5	out	out	ADP
eurjchem-2160	232	6	in	in	ADP
eurjchem-2160	232	7	the	the	DET
eurjchem-2160	232	8	gas	gas	NOUN
eurjchem-2160	232	9	phase	phase	NOUN
eurjchem-2160	232	10	while	while	SCONJ
eurjchem-2160	232	11	making	make	VERB
eurjchem-2160	232	12	these	these	DET
eurjchem-2160	232	13	comparisons	comparison	NOUN
eurjchem-2160	232	14	.	.	PUNCT
eurjchem-2160	233	1	from	from	ADP
eurjchem-2160	233	2	the	the	DET
eurjchem-2160	233	3	obtained	obtain	VERB
eurjchem-2160	233	4	results	result	NOUN
eurjchem-2160	233	5	,	,	PUNCT
eurjchem-2160	233	6	it	it	PRON
eurjchem-2160	233	7	is	be	AUX
eurjchem-2160	233	8	observed	observe	VERB
eurjchem-2160	233	9	that	that	SCONJ
eurjchem-2160	233	10	the	the	DET
eurjchem-2160	233	11	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-2160	233	12	,	,	PUNCT
eurjchem-2160	233	13	p	p	NOUN
eurjchem-2160	233	14	)	)	PUNCT
eurjchem-2160	233	15	calculations	calculation	NOUN
eurjchem-2160	233	16	very	very	ADV
eurjchem-2160	233	17	well	well	ADV
eurjchem-2160	233	18	reproduced	reproduce	VERB
eurjchem-2160	233	19	the	the	DET
eurjchem-2160	233	20	geometry	geometry	NOUN
eurjchem-2160	233	21	of	of	ADP
eurjchem-2160	233	22	2ppt	2ppt	NUM
eurjchem-2160	233	23	.	.	NOUN
eurjchem-2160	233	24	4	4	NUM
eurjchem-2160	233	25	.	.	PUNCT
eurjchem-2160	234	1	conclusions	conclusion	NOUN
eurjchem-2160	234	2	interesting	interesting	ADJ
eurjchem-2160	234	3	developments	development	NOUN
eurjchem-2160	234	4	in	in	ADP
eurjchem-2160	234	5	electronic	electronic	ADJ
eurjchem-2160	234	6	devices	device	NOUN
eurjchem-2160	234	7	,	,	PUNCT
eurjchem-2160	234	8	geosciences	geoscience	NOUN
eurjchem-2160	234	9	,	,	PUNCT
eurjchem-2160	234	10	and	and	CCONJ
eurjchem-2160	234	11	pharmaceutical	pharmaceutical	NOUN
eurjchem-2160	234	12	sciences	science	NOUN
eurjchem-2160	234	13	were	be	AUX
eurjchem-2160	234	14	led	lead	VERB
eurjchem-2160	234	15	by	by	ADP
eurjchem-2160	234	16	the	the	DET
eurjchem-2160	234	17	structural	structural	ADJ
eurjchem-2160	234	18	insights	insight	NOUN
eurjchem-2160	234	19	from	from	ADP
eurjchem-2160	234	20	single	single	ADJ
eurjchem-2160	234	21	crystal	crystal	NOUN
eurjchem-2160	234	22	x	x	PROPN
eurjchem-2160	234	23	-	-	NOUN
eurjchem-2160	234	24	ray	ray	NOUN
eurjchem-2160	234	25	diffraction	diffraction	NOUN
eurjchem-2160	234	26	and	and	CCONJ
eurjchem-2160	234	27	dft	dft	PROPN
eurjchem-2160	234	28	studies	study	NOUN
eurjchem-2160	234	29	.	.	PUNCT
eurjchem-2160	235	1	in	in	ADP
eurjchem-2160	235	2	addition	addition	NOUN
eurjchem-2160	235	3	,	,	PUNCT
eurjchem-2160	235	4	knowledge	knowledge	NOUN
eurjchem-2160	235	5	of	of	ADP
eurjchem-2160	235	6	accurate	accurate	ADJ
eurjchem-2160	235	7	structural	structural	ADJ
eurjchem-2160	235	8	information	information	NOUN
eurjchem-2160	235	9	of	of	ADP
eurjchem-2160	235	10	active	active	ADJ
eurjchem-2160	235	11	pharmaceutical	pharmaceutical	ADJ
eurjchem-2160	235	12	ingredients	ingredient	NOUN
eurjchem-2160	235	13	(	(	PUNCT
eurjchem-2160	235	14	apis	apis	PROPN
eurjchem-2160	235	15	)	)	PUNCT
eurjchem-2160	235	16	is	be	AUX
eurjchem-2160	235	17	a	a	DET
eurjchem-2160	235	18	prerequisite	prerequisite	NOUN
eurjchem-2160	235	19	for	for	ADP
eurjchem-2160	235	20	rational	rational	ADJ
eurjchem-2160	235	21	drug	drug	NOUN
eurjchem-2160	235	22	design	design	NOUN
eurjchem-2160	235	23	.	.	PUNCT
eurjchem-2160	236	1	in	in	ADP
eurjchem-2160	236	2	view	view	NOUN
eurjchem-2160	236	3	of	of	ADP
eurjchem-2160	236	4	these	these	DET
eurjchem-2160	236	5	practical	practical	ADJ
eurjchem-2160	236	6	applications	application	NOUN
eurjchem-2160	236	7	,	,	PUNCT
eurjchem-2160	236	8	the	the	DET
eurjchem-2160	236	9	single	single	ADJ
eurjchem-2160	236	10	crystal	crystal	NOUN
eurjchem-2160	236	11	x	x	PROPN
eurjchem-2160	236	12	-	-	NOUN
eurjchem-2160	236	13	ray	ray	NOUN
eurjchem-2160	236	14	diffraction	diffraction	NOUN
eurjchem-2160	236	15	,	,	PUNCT
eurjchem-2160	236	16	hirshfeld	hirshfeld	PROPN
eurjchem-2160	236	17	surface	surface	NOUN
eurjchem-2160	236	18	,	,	PUNCT
eurjchem-2160	236	19	and	and	CCONJ
eurjchem-2160	236	20	dft	dft	PROPN
eurjchem-2160	236	21	based	base	VERB
eurjchem-2160	236	22	structural	structural	ADJ
eurjchem-2160	236	23	analyses	analysis	NOUN
eurjchem-2160	236	24	of	of	ADP
eurjchem-2160	236	25	2ppt	2ppt	NUM
eurjchem-2160	236	26	is	be	AUX
eurjchem-2160	236	27	reported	report	VERB
eurjchem-2160	236	28	.	.	PUNCT
eurjchem-2160	237	1	it	it	PRON
eurjchem-2160	237	2	is	be	AUX
eurjchem-2160	237	3	interesting	interesting	ADJ
eurjchem-2160	237	4	to	to	PART
eurjchem-2160	237	5	note	note	VERB
eurjchem-2160	237	6	that	that	SCONJ
eurjchem-2160	237	7	the	the	DET
eurjchem-2160	237	8	optimized	optimize	VERB
eurjchem-2160	237	9	geometrical	geometrical	ADJ
eurjchem-2160	237	10	(	(	PUNCT
eurjchem-2160	237	11	dft	dft	NOUN
eurjchem-2160	237	12	)	)	PUNCT
eurjchem-2160	237	13	results	result	NOUN
eurjchem-2160	237	14	are	be	AUX
eurjchem-2160	237	15	found	find	VERB
eurjchem-2160	237	16	in	in	ADP
eurjchem-2160	237	17	good	good	ADJ
eurjchem-2160	237	18	conformity	conformity	NOUN
eurjchem-2160	237	19	with	with	ADP
eurjchem-2160	237	20	the	the	DET
eurjchem-2160	237	21	obtained	obtain	VERB
eurjchem-2160	237	22	single	single	ADJ
eurjchem-2160	237	23	xray	xray	PROPN
eurjchem-2160	237	24	diffraction	diffraction	NOUN
eurjchem-2160	237	25	results	result	NOUN
eurjchem-2160	237	26	(	(	PUNCT
eurjchem-2160	237	27	xrd	xrd	NOUN
eurjchem-2160	237	28	)	)	PUNCT
eurjchem-2160	237	29	.	.	PUNCT
eurjchem-2160	238	1	the	the	DET
eurjchem-2160	238	2	hirshfeld	hirshfeld	PROPN
eurjchem-2160	238	3	surfaces	surface	NOUN
eurjchem-2160	238	4	and	and	CCONJ
eurjchem-2160	238	5	fingerprint	fingerprint	NOUN
eurjchem-2160	238	6	plots	plot	NOUN
eurjchem-2160	238	7	predicted	predict	VERB
eurjchem-2160	238	8	that	that	SCONJ
eurjchem-2160	238	9	2ppt	2ppt	NUM
eurjchem-2160	238	10	molecule	molecule	NOUN
eurjchem-2160	238	11	is	be	AUX
eurjchem-2160	238	12	stabilized	stabilize	VERB
eurjchem-2160	238	13	by	by	ADP
eurjchem-2160	238	14	various	various	ADJ
eurjchem-2160	238	15	intermolecular	intermolecular	ADJ
eurjchem-2160	238	16	contacts	contact	NOUN
eurjchem-2160	238	17	such	such	ADJ
eurjchem-2160	238	18	as	as	ADP
eurjchem-2160	238	19	c···c	c···c	PROPN
eurjchem-2160	238	20	,	,	PUNCT
eurjchem-2160	238	21	c···h	c···h	PROPN
eurjchem-2160	238	22	/	/	SYM
eurjchem-2160	238	23	h···c	h···c	PROPN
eurjchem-2160	238	24	,	,	PUNCT
eurjchem-2160	238	25	h···h	h···h	PROPN
eurjchem-2160	238	26	,	,	PUNCT
eurjchem-2160	238	27	n···c	n···c	PROPN
eurjchem-2160	238	28	/	/	SYM
eurjchem-2160	238	29	c···n	c···n	PROPN
eurjchem-2160	238	30	,	,	PUNCT
eurjchem-2160	238	31	n···h	n···h	PROPN
eurjchem-2160	238	32	,	,	PUNCT
eurjchem-2160	238	33	n···n	n···n	PROPN
eurjchem-2160	238	34	,	,	PUNCT
eurjchem-2160	238	35	o···c	o···c	PROPN
eurjchem-2160	238	36	/	/	SYM
eurjchem-2160	238	37	o···h	o···h	NOUN
eurjchem-2160	238	38	,	,	PUNCT
eurjchem-2160	238	39	and	and	CCONJ
eurjchem-2160	238	40	o···n	o···n	ADJ
eurjchem-2160	238	41	interactions	interaction	NOUN
eurjchem-2160	238	42	.	.	PUNCT
eurjchem-2160	239	1	mep	mep	PROPN
eurjchem-2160	239	2	predicts	predict	VERB
eurjchem-2160	239	3	the	the	DET
eurjchem-2160	239	4	most	most	ADV
eurjchem-2160	239	5	reactive	reactive	ADJ
eurjchem-2160	239	6	component	component	NOUN
eurjchem-2160	239	7	in	in	ADP
eurjchem-2160	239	8	the	the	DET
eurjchem-2160	239	9	molecule	molecule	NOUN
eurjchem-2160	239	10	.	.	PUNCT
eurjchem-2160	240	1	both	both	CCONJ
eurjchem-2160	240	2	experimental	experimental	ADJ
eurjchem-2160	240	3	and	and	CCONJ
eurjchem-2160	240	4	theoretical	theoretical	ADJ
eurjchem-2160	240	5	homo	homo	NOUN
eurjchem-2160	240	6	and	and	CCONJ
eurjchem-2160	240	7	lumo	lumo	NOUN
eurjchem-2160	240	8	energies	energy	NOUN
eurjchem-2160	240	9	determine	determine	VERB
eurjchem-2160	240	10	the	the	DET
eurjchem-2160	240	11	charge	charge	NOUN
eurjchem-2160	240	12	transfer	transfer	NOUN
eurjchem-2160	240	13	within	within	ADP
eurjchem-2160	240	14	the	the	DET
eurjchem-2160	240	15	molecule	molecule	NOUN
eurjchem-2160	240	16	and	and	CCONJ
eurjchem-2160	240	17	the	the	DET
eurjchem-2160	240	18	difference	difference	NOUN
eurjchem-2160	240	19	between	between	ADP
eurjchem-2160	240	20	homo	homo	NOUN
eurjchem-2160	240	21	and	and	CCONJ
eurjchem-2160	240	22	lumo	lumo	NOUN
eurjchem-2160	240	23	energy	energy	NOUN
eurjchem-2160	240	24	has	have	AUX
eurjchem-2160	240	25	supported	support	VERB
eurjchem-2160	240	26	the	the	DET
eurjchem-2160	240	27	chemical	chemical	NOUN
eurjchem-2160	240	28	and	and	CCONJ
eurjchem-2160	240	29	bioactivity	bioactivity	NOUN
eurjchem-2160	240	30	properties	property	NOUN
eurjchem-2160	240	31	of	of	ADP
eurjchem-2160	240	32	2ppt	2ppt	NUM
eurjchem-2160	240	33	.	.	PUNCT
eurjchem-2160	241	1	eg	eg	NOUN
eurjchem-2160	241	2	of	of	ADP
eurjchem-2160	241	3	the	the	DET
eurjchem-2160	241	4	order	order	NOUN
eurjchem-2160	241	5	of	of	ADP
eurjchem-2160	241	6	5.3601	5.3601	NUM
eurjchem-2160	241	7	ev	ev	NOUN
eurjchem-2160	241	8	indicates	indicate	VERB
eurjchem-2160	241	9	the	the	DET
eurjchem-2160	241	10	high	high	ADJ
eurjchem-2160	241	11	stability	stability	NOUN
eurjchem-2160	241	12	of	of	ADP
eurjchem-2160	241	13	the	the	DET
eurjchem-2160	241	14	2ppt	2ppt	PROPN
eurjchem-2160	241	15	.	.	PUNCT
eurjchem-2160	242	1	b3lyp/6311g(d	b3lyp/6311g(d	PROPN
eurjchem-2160	242	2	,	,	PUNCT
eurjchem-2160	242	3	p	p	NOUN
eurjchem-2160	242	4	)	)	PUNCT
eurjchem-2160	242	5	calculations	calculation	NOUN
eurjchem-2160	242	6	very	very	ADV
eurjchem-2160	242	7	well	well	ADV
eurjchem-2160	242	8	reproduced	reproduce	VERB
eurjchem-2160	242	9	the	the	DET
eurjchem-2160	242	10	geometry	geometry	NOUN
eurjchem-2160	242	11	of	of	ADP
eurjchem-2160	242	12	2ppt	2ppt	PROPN
eurjchem-2160	242	13	as	as	SCONJ
eurjchem-2160	242	14	evidenced	evidence	VERB
eurjchem-2160	242	15	by	by	ADP
eurjchem-2160	242	16	the	the	DET
eurjchem-2160	242	17	overlay	overlay	NOUN
eurjchem-2160	242	18	diagram	diagram	NOUN
eurjchem-2160	242	19	obtained	obtain	VERB
eurjchem-2160	242	20	by	by	ADP
eurjchem-2160	242	21	x	x	ADJ
eurjchem-2160	242	22	-	-	NOUN
eurjchem-2160	242	23	ray	ray	NOUN
eurjchem-2160	242	24	diffraction	diffraction	NOUN
eurjchem-2160	242	25	data	datum	NOUN
eurjchem-2160	242	26	.	.	PUNCT
eurjchem-2160	243	1	acknowledgements	acknowledgement	NOUN
eurjchem-2160	243	2	the	the	DET
eurjchem-2160	243	3	authors	author	NOUN
eurjchem-2160	243	4	wish	wish	VERB
eurjchem-2160	243	5	to	to	PART
eurjchem-2160	243	6	thank	thank	VERB
eurjchem-2160	243	7	the	the	DET
eurjchem-2160	243	8	university	university	NOUN
eurjchem-2160	243	9	science	science	NOUN
eurjchem-2160	243	10	instrumentation	instrumentation	NOUN
eurjchem-2160	243	11	centre	centre	PROPN
eurjchem-2160	243	12	,	,	PUNCT
eurjchem-2160	243	13	karnataka	karnataka	PROPN
eurjchem-2160	243	14	university	university	PROPN
eurjchem-2160	243	15	,	,	PUNCT
eurjchem-2160	243	16	dharwad	dharwad	NOUN
eurjchem-2160	243	17	and	and	CCONJ
eurjchem-2160	243	18	department	department	NOUN
eurjchem-2160	243	19	of	of	ADP
eurjchem-2160	243	20	science	science	NOUN
eurjchem-2160	243	21	and	and	CCONJ
eurjchem-2160	243	22	technology	technology	NOUN
eurjchem-2160	243	23	sophisticated	sophisticated	ADJ
eurjchem-2160	243	24	analytical	analytical	ADJ
eurjchem-2160	243	25	instrument	instrument	NOUN
eurjchem-2160	243	26	facilities	facility	NOUN
eurjchem-2160	243	27	for	for	ADP
eurjchem-2160	243	28	providing	provide	VERB
eurjchem-2160	243	29	nmr	nmr	NOUN
eurjchem-2160	243	30	(	(	PUNCT
eurjchem-2160	243	31	1h	1h	NUM
eurjchem-2160	243	32	and	and	CCONJ
eurjchem-2160	243	33	13c	13c	NOUN
eurjchem-2160	243	34	nmr	nmr	NOUN
eurjchem-2160	243	35	)	)	PUNCT
eurjchem-2160	243	36	spectra	spectra	PROPN
eurjchem-2160	243	37	.	.	PUNCT
eurjchem-2160	244	1	shilpa	shilpa	PROPN
eurjchem-2160	244	2	mallappa	mallappa	PROPN
eurjchem-2160	244	3	somagond	somagond	PROPN
eurjchem-2160	244	4	and	and	CCONJ
eurjchem-2160	244	5	ravinda	ravinda	PROPN
eurjchem-2160	244	6	ramappa	ramappa	PROPN
eurjchem-2160	244	7	kamble	kamble	ADJ
eurjchem-2160	244	8	are	be	AUX
eurjchem-2160	244	9	thankful	thankful	ADJ
eurjchem-2160	244	10	to	to	ADP
eurjchem-2160	244	11	university	university	NOUN
eurjchem-2160	244	12	grants	grant	NOUN
eurjchem-2160	244	13	commission	commission	PROPN
eurjchem-2160	244	14	,	,	PUNCT
eurjchem-2160	244	15	new	new	ADJ
eurjchem-2160	244	16	delhi	delhi	PROPN
eurjchem-2160	244	17	for	for	ADP
eurjchem-2160	244	18	providing	provide	VERB
eurjchem-2160	244	19	financial	financial	ADJ
eurjchem-2160	244	20	assistance	assistance	NOUN
eurjchem-2160	244	21	under	under	ADP
eurjchem-2160	244	22	ugc	ugc	PROPN
eurjchem-2160	244	23	-	-	PUNCT
eurjchem-2160	244	24	upe	upe	NOUN
eurjchem-2160	244	25	thrust	thrust	PROPN
eurjchem-2160	244	26	area	area	NOUN
eurjchem-2160	244	27	‘	'	PUNCT
eurjchem-2160	244	28	‘	'	PUNCT
eurjchem-2160	244	29	antitumor	antitumor	NOUN
eurjchem-2160	244	30	activity	activity	NOUN
eurjchem-2160	244	31	:	:	PUNCT
eurjchem-2160	244	32	an	an	DET
eurjchem-2160	244	33	integrated	integrated	ADJ
eurjchem-2160	244	34	approach	approach	NOUN
eurjchem-2160	244	35	’’	’'	PUNCT
eurjchem-2160	245	1	[	[	X
eurjchem-2160	245	2	f.	f.	NOUN
eurjchem-2160	245	3	no	no	INTJ
eurjchem-2160	245	4	.	.	PUNCT
eurjchem-2160	246	1	14	14	NUM
eurjchem-2160	246	2	-	-	SYM
eurjchem-2160	246	3	3/2012(ns	3/2012(ns	NUM
eurjchem-2160	246	4	/	/	SYM
eurjchem-2160	246	5	pe	pe	NOUN
eurjchem-2160	246	6	)	)	PUNCT
eurjchem-2160	246	7	dated	date	VERB
eurjchem-2160	246	8	:	:	PUNCT
eurjchem-2160	246	9	14	14	NUM
eurjchem-2160	246	10	-	-	SYM
eurjchem-2160	246	11	03	03	NUM
eurjchem-2160	246	12	-	-	PUNCT
eurjchem-2160	246	13	2012	2012	NUM
eurjchem-2160	246	14	]	]	PUNCT
eurjchem-2160	246	15	and	and	CCONJ
eurjchem-2160	246	16	providing	provide	VERB
eurjchem-2160	246	17	the	the	DET
eurjchem-2160	246	18	molecular	molecular	ADJ
eurjchem-2160	246	19	modelling	model	VERB
eurjchem-2160	246	20	laboratory	laboratory	NOUN
eurjchem-2160	246	21	facilities	facility	NOUN
eurjchem-2160	246	22	.	.	PUNCT
eurjchem-2160	247	1	supporting	support	VERB
eurjchem-2160	247	2	information	information	NOUN
eurjchem-2160	247	3	ccdc-1846037	ccdc-1846037	ADJ
eurjchem-2160	247	4	contains	contain	VERB
eurjchem-2160	247	5	the	the	DET
eurjchem-2160	247	6	supplementary	supplementary	ADJ
eurjchem-2160	247	7	crystallographic	crystallographic	ADJ
eurjchem-2160	247	8	data	datum	NOUN
eurjchem-2160	247	9	for	for	ADP
eurjchem-2160	247	10	this	this	DET
eurjchem-2160	247	11	paper	paper	NOUN
eurjchem-2160	247	12	.	.	PUNCT
eurjchem-2160	248	1	these	these	DET
eurjchem-2160	248	2	data	datum	NOUN
eurjchem-2160	248	3	can	can	AUX
eurjchem-2160	248	4	be	be	AUX
eurjchem-2160	248	5	obtained	obtain	VERB
eurjchem-2160	248	6	free	free	ADJ
eurjchem-2160	248	7	of	of	ADP
eurjchem-2160	248	8	charge	charge	NOUN
eurjchem-2160	248	9	via	via	ADP
eurjchem-2160	248	10	https://www.ccdc.cam.ac.uk/structures/	https://www.ccdc.cam.ac.uk/structures/	PROPN
eurjchem-2160	248	11	,	,	PUNCT
eurjchem-2160	248	12	or	or	CCONJ
eurjchem-2160	248	13	by	by	ADP
eurjchem-2160	248	14	emailing	email	VERB
eurjchem-2160	248	15	data_request@ccdc.cam.ac.uk	data_request@ccdc.cam.ac.uk	PROPN
eurjchem-2160	248	16	,	,	PUNCT
eurjchem-2160	248	17	or	or	CCONJ
eurjchem-2160	248	18	by	by	ADP
eurjchem-2160	248	19	contacting	contact	VERB
eurjchem-2160	248	20	the	the	DET
eurjchem-2160	248	21	cambridge	cambridge	PROPN
eurjchem-2160	248	22	crystallographic	crystallographic	PROPN
eurjchem-2160	248	23	data	data	PROPN
eurjchem-2160	248	24	centre	centre	NOUN
eurjchem-2160	248	25	,	,	PUNCT
eurjchem-2160	248	26	12	12	NUM
eurjchem-2160	248	27	union	union	NOUN
eurjchem-2160	248	28	road	road	NOUN
eurjchem-2160	248	29	,	,	PUNCT
eurjchem-2160	248	30	cambridge	cambridge	PROPN
eurjchem-2160	248	31	cb2	cb2	PROPN
eurjchem-2160	248	32	1ez	1ez	PROPN
eurjchem-2160	248	33	,	,	PUNCT
eurjchem-2160	248	34	uk	uk	PROPN
eurjchem-2160	248	35	;	;	PUNCT
eurjchem-2160	248	36	fax	fax	NOUN
eurjchem-2160	248	37	:	:	PUNCT
eurjchem-2160	248	38	+44(0)1223	+44(0)1223	PROPN
eurjchem-2160	248	39	-	-	PUNCT
eurjchem-2160	248	40	336033	336033	NUM
eurjchem-2160	248	41	.	.	PUNCT
eurjchem-2160	249	1	disclosure	disclosure	NOUN
eurjchem-2160	249	2	statement	statement	NOUN
eurjchem-2160	249	3	conflict	conflict	NOUN
eurjchem-2160	249	4	of	of	ADP
eurjchem-2160	249	5	interest	interest	NOUN
eurjchem-2160	249	6	:	:	PUNCT
eurjchem-2160	249	7	the	the	DET
eurjchem-2160	249	8	authors	author	NOUN
eurjchem-2160	249	9	declare	declare	VERB
eurjchem-2160	249	10	that	that	SCONJ
eurjchem-2160	249	11	they	they	PRON
eurjchem-2160	249	12	have	have	VERB
eurjchem-2160	249	13	no	no	DET
eurjchem-2160	249	14	conflict	conflict	NOUN
eurjchem-2160	249	15	of	of	ADP
eurjchem-2160	249	16	interest	interest	NOUN
eurjchem-2160	249	17	.	.	PUNCT
eurjchem-2160	250	1	ethical	ethical	ADJ
eurjchem-2160	250	2	approval	approval	NOUN
eurjchem-2160	250	3	:	:	PUNCT
eurjchem-2160	251	1	all	all	DET
eurjchem-2160	251	2	ethical	ethical	ADJ
eurjchem-2160	251	3	guidelines	guideline	NOUN
eurjchem-2160	251	4	have	have	AUX
eurjchem-2160	251	5	been	be	AUX
eurjchem-2160	251	6	adhered	adhere	VERB
eurjchem-2160	251	7	.	.	PUNCT
eurjchem-2160	252	1	sample	sample	NOUN
eurjchem-2160	252	2	availability	availability	NOUN
eurjchem-2160	252	3	:	:	PUNCT
eurjchem-2160	252	4	samples	sample	NOUN
eurjchem-2160	252	5	of	of	ADP
eurjchem-2160	252	6	the	the	DET
eurjchem-2160	252	7	compounds	compound	NOUN
eurjchem-2160	252	8	are	be	AUX
eurjchem-2160	252	9	available	available	ADJ
eurjchem-2160	252	10	from	from	ADP
eurjchem-2160	252	11	the	the	DET
eurjchem-2160	252	12	author	author	NOUN
eurjchem-2160	252	13	.	.	PUNCT
eurjchem-2160	253	1	credit	credit	NOUN
eurjchem-2160	253	2	authorship	authorship	NOUN
eurjchem-2160	253	3	contribution	contribution	NOUN
eurjchem-2160	253	4	statement	statement	NOUN
eurjchem-2160	253	5	conceptualization	conceptualization	NOUN
eurjchem-2160	253	6	:	:	PUNCT
eurjchem-2160	253	7	shilpa	shilpa	PROPN
eurjchem-2160	253	8	mallapa	mallapa	PROPN
eurjchem-2160	253	9	somagond	somagond	PROPN
eurjchem-2160	253	10	;	;	PUNCT
eurjchem-2160	253	11	methodology	methodology	NOUN
eurjchem-2160	253	12	:	:	PUNCT
eurjchem-2160	253	13	shilpa	shilpa	PROPN
eurjchem-2160	253	14	mallappa	mallappa	PROPN
eurjchem-2160	253	15	somagond	somagond	PROPN
eurjchem-2160	253	16	;	;	PUNCT
eurjchem-2160	253	17	software	software	NOUN
eurjchem-2160	253	18	:	:	PUNCT
eurjchem-2160	253	19	madivalagouda	madivalagouda	NOUN
eurjchem-2160	253	20	sannaikar	sannaikar	NOUN
eurjchem-2160	253	21	;	;	PUNCT
eurjchem-2160	253	22	validation	validation	NOUN
eurjchem-2160	253	23	:	:	PUNCT
eurjchem-2160	253	24	suresh	suresh	PROPN
eurjchem-2160	253	25	fakkirappa	fakkirappa	PROPN
eurjchem-2160	253	26	madar	madar	PROPN
eurjchem-2160	253	27	;	;	PUNCT
eurjchem-2160	253	28	formal	formal	ADJ
eurjchem-2160	253	29	analysis	analysis	NOUN
eurjchem-2160	253	30	:	:	PUNCT
eurjchem-2160	253	31	jagadeesh	jagadeesh	PROPN
eurjchem-2160	253	32	prasad	prasad	PROPN
eurjchem-2160	253	33	dasappa	dasappa	PROPN
eurjchem-2160	253	34	;	;	PUNCT
eurjchem-2160	253	35	investigation	investigation	NOUN
eurjchem-2160	253	36	:	:	PUNCT
eurjchem-2160	253	37	ravindra	ravindra	PROPN
eurjchem-2160	253	38	ramappa	ramappa	PROPN
eurjchem-2160	253	39	kamble;resources	kamble;resources	PROPN
eurjchem-2160	253	40	:	:	PUNCT
eurjchem-2160	253	41	ravindra	ravindra	PROPN
eurjchem-2160	253	42	ramappa	ramappa	PROPN
eurjchem-2160	253	43	kamble	kamble	ADJ
eurjchem-2160	253	44	;	;	PUNCT
eurjchem-2160	254	1	data	datum	NOUN
eurjchem-2160	254	2	curation	curation	NOUN
eurjchem-2160	254	3	:	:	PUNCT
eurjchem-2160	254	4	shankar	shankar	PROPN
eurjchem-2160	254	5	madankumar	madankumar	PROPN
eurjchem-2160	254	6	;	;	PUNCT
eurjchem-2160	254	7	writing	write	VERB
eurjchem-2160	254	8	original	original	ADJ
eurjchem-2160	254	9	draft	draft	NOUN
eurjchem-2160	254	10	:	:	PUNCT
eurjchem-2160	254	11	ahmedraza	ahmedraza	PROPN
eurjchem-2160	254	12	mavazzan	mavazzan	PROPN
eurjchem-2160	254	13	;	;	PUNCT
eurjchem-2160	254	14	writing	write	VERB
eurjchem-2160	254	15	review	review	NOUN
eurjchem-2160	254	16	and	and	CCONJ
eurjchem-2160	254	17	editing	editing	NOUN
eurjchem-2160	254	18	:	:	PUNCT
eurjchem-2160	254	19	aravind	aravind	PROPN
eurjchem-2160	254	20	raviraj	raviraj	PROPN
eurjchem-2160	254	21	nesaragi	nesaragi	PROPN
eurjchem-2160	254	22	;	;	PUNCT
eurjchem-2160	254	23	visualization	visualization	NOUN
eurjchem-2160	254	24	:	:	PUNCT
eurjchem-2160	254	25	sanjeev	sanjeev	PROPN
eurjchem-2160	254	26	ramchandra	ramchandra	PROPN
eurjchem-2160	254	27	inamdar	inamdar	NOUN
eurjchem-2160	254	28	;	;	PUNCT
eurjchem-2160	254	29	funding	funding	NOUN
eurjchem-2160	254	30	acquisition	acquisition	NOUN
eurjchem-2160	254	31	:	:	PUNCT
eurjchem-2160	254	32	ravindra	ravindra	PROPN
eurjchem-2160	254	33	ramappa	ramappa	PROPN
eurjchem-2160	254	34	kamble	kamble	ADJ
eurjchem-2160	254	35	;	;	PUNCT
eurjchem-2160	254	36	supervision	supervision	NOUN
eurjchem-2160	254	37	:	:	PUNCT
eurjchem-2160	254	38	ravindra	ravindra	PROPN
eurjchem-2160	254	39	ramappa	ramappa	PROPN
eurjchem-2160	254	40	kamble	kamble	ADJ
eurjchem-2160	254	41	;	;	PUNCT
eurjchem-2160	254	42	project	project	NOUN
eurjchem-2160	254	43	administration	administration	NOUN
eurjchem-2160	254	44	:	:	PUNCT
eurjchem-2160	254	45	ravindra	ravindra	PROPN
eurjchem-2160	254	46	ramappa	ramappa	PROPN
eurjchem-2160	254	47	kamble	kamble	PROPN
eurjchem-2160	254	48	.	.	PUNCT
eurjchem-2160	255	1	orcid	orcid	PROPN
eurjchem-2160	255	2	shilpa	shilpa	PROPN
eurjchem-2160	255	3	mallappa	mallappa	PROPN
eurjchem-2160	255	4	somagond	somagond	PROPN
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eurjchem-2160	255	6	ahmedraza	ahmedraza	PROPN
eurjchem-2160	255	7	mavazzan	mavazzan	PROPN
eurjchem-2160	255	8	https://orcid.org/0000-0002-3457-2424	https://orcid.org/0000-0002-3457-2424	PROPN
eurjchem-2160	255	9	suresh	suresh	PROPN
eurjchem-2160	255	10	fakkirappa	fakkirappa	PROPN
eurjchem-2160	255	11	madar	madar	PROPN
eurjchem-2160	255	12	https://orcid.org/0000-0002-4497-2296	https://orcid.org/0000-0002-4497-2296	PROPN
eurjchem-2160	255	13	madivalagouda	madivalagouda	NOUN
eurjchem-2160	255	14	sannaikar	sannaikar	PROPN
eurjchem-2160	255	15	https://orcid.org/0000-0001-7294-3372	https://orcid.org/0000-0001-7294-3372	PROPN
eurjchem-2160	255	16	shnakar	shnakar	PROPN
eurjchem-2160	255	17	madan	madan	PROPN
eurjchem-2160	255	18	kumar	kumar	PROPN
eurjchem-2160	255	19	https://orcid.org/0000-0002-7944-1081	https://orcid.org/0000-0002-7944-1081	PROPN
eurjchem-2160	255	20	sanjeev	sanjeev	PROPN
eurjchem-2160	255	21	ramchandra	ramchandra	PROPN
eurjchem-2160	255	22	inamdar	inamdar	PROPN
eurjchem-2160	255	23	https://orcid.org/0000-0003-3398-4897	https://orcid.org/0000-0003-3398-4897	PROPN
eurjchem-2160	255	24	aravind	aravind	PROPN
eurjchem-2160	255	25	raviraj	raviraj	PROPN
eurjchem-2160	255	26	nesaragi	nesaragi	PROPN
eurjchem-2160	255	27	https://orcid.org/0000-0002-6659-2243	https://orcid.org/0000-0002-6659-2243	PROPN
eurjchem-2160	256	1	jagadeesh	jagadeesh	PROPN
eurjchem-2160	256	2	prasad	prasad	PROPN
eurjchem-2160	256	3	dasappa	dasappa	PROPN
eurjchem-2160	256	4	https://orcid.org/0000-0003-1333-028x	https://orcid.org/0000-0003-1333-028x	PROPN
eurjchem-2160	256	5	ravindra	ravindra	PROPN
eurjchem-2160	256	6	ramappa	ramappa	PROPN
eurjchem-2160	256	7	kamble	kamble	ADJ
eurjchem-2160	257	1	https://orcid.org/0000-0002-0384-655x	https://orcid.org/0000-0002-0384-655x	NUM
eurjchem-2160	257	2	references	reference	NOUN
eurjchem-2160	257	3	[	[	X
eurjchem-2160	257	4	1	1	NUM
eurjchem-2160	257	5	]	]	PUNCT
eurjchem-2160	257	6	.	.	PUNCT
eurjchem-2160	258	1	liu	liu	PROPN
eurjchem-2160	258	2	,	,	PUNCT
eurjchem-2160	258	3	j.	j.	PROPN
eurjchem-2160	258	4	;	;	PUNCT
eurjchem-2160	258	5	liu	liu	PROPN
eurjchem-2160	258	6	,	,	PUNCT
eurjchem-2160	258	7	q.	q.	PROPN
eurjchem-2160	258	8	;	;	PUNCT
eurjchem-2160	258	9	yang	yang	PROPN
eurjchem-2160	258	10	,	,	PUNCT
eurjchem-2160	258	11	x.	x.	PROPN
eurjchem-2160	258	12	;	;	PUNCT
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eurjchem-2160	258	14	,	,	PUNCT
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eurjchem-2160	258	16	;	;	PUNCT
eurjchem-2160	258	17	zhang	zhang	PROPN
eurjchem-2160	258	18	,	,	PUNCT
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eurjchem-2160	258	20	;	;	PUNCT
eurjchem-2160	258	21	bai	bai	PROPN
eurjchem-2160	258	22	,	,	PUNCT
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eurjchem-2160	258	24	;	;	PUNCT
eurjchem-2160	258	25	yao	yao	PROPN
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eurjchem-2160	258	27	h.	h.	PROPN
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eurjchem-2160	258	32	;	;	PUNCT
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eurjchem-2160	258	34	,	,	PUNCT
eurjchem-2160	258	35	m.	m.	NOUN
eurjchem-2160	258	36	;	;	PUNCT
eurjchem-2160	258	37	wu	wu	PROPN
eurjchem-2160	258	38	,	,	PUNCT
eurjchem-2160	258	39	x.	x.	PROPN
eurjchem-2160	258	40	;	;	PUNCT
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eurjchem-2160	258	42	,	,	PUNCT
eurjchem-2160	258	43	j.	j.	PROPN
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eurjchem-2160	258	45	.	.	PUNCT
eurjchem-2160	259	1	med	med	PROPN
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eurjchem-2160	260	1	2013	2013	NUM
eurjchem-2160	260	2	,	,	PUNCT
eurjchem-2160	260	3	21	21	NUM
eurjchem-2160	260	4	(	(	PUNCT
eurjchem-2160	260	5	24	24	NUM
eurjchem-2160	260	6	)	)	PUNCT
eurjchem-2160	260	7	,	,	PUNCT
eurjchem-2160	260	8	7742–7751	7742–7751	NOUN
eurjchem-2160	260	9	.	.	PUNCT
eurjchem-2160	261	1	[	[	X
eurjchem-2160	261	2	2	2	NUM
eurjchem-2160	261	3	]	]	PUNCT
eurjchem-2160	261	4	.	.	PUNCT
eurjchem-2160	262	1	somagond	somagond	INTJ
eurjchem-2160	262	2	,	,	PUNCT
eurjchem-2160	262	3	s.	s.	PROPN
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eurjchem-2160	292	7	,	,	PUNCT
eurjchem-2160	292	8	m.	m.	NOUN
eurjchem-2160	292	9	a.	a.	NOUN
eurjchem-2160	292	10	;	;	PUNCT
eurjchem-2160	292	11	pedersen	pedersen	PROPN
eurjchem-2160	292	12	,	,	PUNCT
eurjchem-2160	292	13	e.	e.	PROPN
eurjchem-2160	292	14	b.	b.	PROPN
eurjchem-2160	292	15	;	;	PUNCT
eurjchem-2160	292	16	nielsen	nielsen	PROPN
eurjchem-2160	292	17	,	,	PUNCT
eurjchem-2160	292	18	c.	c.	PROPN
eurjchem-2160	292	19	monatsh	monatsh	PROPN
eurjchem-2160	292	20	.	.	PUNCT
eurjchem-2160	293	1	chem	chem	PROPN
eurjchem-2160	293	2	.	.	PUNCT
eurjchem-2160	294	1	1999	1999	NUM
eurjchem-2160	294	2	,	,	PUNCT
eurjchem-2160	294	3	130	130	NUM
eurjchem-2160	294	4	(	(	PUNCT
eurjchem-2160	294	5	9	9	NUM
eurjchem-2160	294	6	)	)	PUNCT
eurjchem-2160	294	7	,	,	PUNCT
eurjchem-2160	294	8	1167–1173	1167–1173	NUM
eurjchem-2160	294	9	.	.	PUNCT
eurjchem-2160	295	1	[	[	X
eurjchem-2160	295	2	11	11	NUM
eurjchem-2160	295	3	]	]	PUNCT
eurjchem-2160	295	4	.	.	PUNCT
eurjchem-2160	296	1	cohen	cohen	PROPN
eurjchem-2160	296	2	,	,	PUNCT
eurjchem-2160	296	3	a.	a.	PROPN
eurjchem-2160	296	4	j.	j.	PROPN
eurjchem-2160	296	5	;	;	PUNCT
eurjchem-2160	296	6	mori	mori	NOUN
eurjchem-2160	296	7	-	-	PUNCT
eurjchem-2160	296	8	sánchez	sánchez	PROPN
eurjchem-2160	296	9	,	,	PUNCT
eurjchem-2160	296	10	p.	p.	PROPN
eurjchem-2160	296	11	;	;	PUNCT
eurjchem-2160	296	12	yang	yang	PROPN
eurjchem-2160	296	13	,	,	PUNCT
eurjchem-2160	296	14	w.	w.	PROPN
eurjchem-2160	296	15	chem	chem	PROPN
eurjchem-2160	296	16	.	.	PUNCT
eurjchem-2160	297	1	rev	rev	PROPN
eurjchem-2160	297	2	.	.	PROPN
eurjchem-2160	297	3	2012	2012	NUM
eurjchem-2160	297	4	,	,	PUNCT
eurjchem-2160	297	5	112	112	NUM
eurjchem-2160	297	6	(	(	PUNCT
eurjchem-2160	297	7	1	1	NUM
eurjchem-2160	297	8	)	)	PUNCT
eurjchem-2160	297	9	,	,	PUNCT
eurjchem-2160	297	10	289	289	NUM
eurjchem-2160	297	11	–	–	PUNCT
eurjchem-2160	297	12	320	320	NUM
eurjchem-2160	297	13	.	.	PUNCT
eurjchem-2160	298	1	[	[	X
eurjchem-2160	298	2	12	12	NUM
eurjchem-2160	298	3	]	]	PUNCT
eurjchem-2160	298	4	.	.	PUNCT
eurjchem-2160	299	1	jones	jones	PROPN
eurjchem-2160	299	2	,	,	PUNCT
eurjchem-2160	299	3	r.	r.	PROPN
eurjchem-2160	299	4	o.	o.	PROPN
eurjchem-2160	299	5	rev	rev	PROPN
eurjchem-2160	299	6	.	.	PUNCT
eurjchem-2160	300	1	mod	mod	PROPN
eurjchem-2160	300	2	.	.	PUNCT
eurjchem-2160	301	1	phys	phy	NOUN
eurjchem-2160	301	2	.	.	PUNCT
eurjchem-2160	302	1	2015	2015	NUM
eurjchem-2160	302	2	,	,	PUNCT
eurjchem-2160	302	3	87	87	NUM
eurjchem-2160	302	4	,	,	PUNCT
eurjchem-2160	302	5	897–923	897–923	NUM
eurjchem-2160	302	6	.	.	PUNCT
eurjchem-2160	303	1	[	[	X
eurjchem-2160	303	2	13	13	NUM
eurjchem-2160	303	3	]	]	SYM
eurjchem-2160	303	4	.	.	PUNCT
eurjchem-2160	303	5	hostaš	hostaš	PROPN
eurjchem-2160	303	6	,	,	PUNCT
eurjchem-2160	303	7	j.	j.	PROPN
eurjchem-2160	303	8	;	;	PUNCT
eurjchem-2160	303	9	řezáč	řezáč	PROPN
eurjchem-2160	303	10	,	,	PUNCT
eurjchem-2160	303	11	j.	j.	PROPN
eurjchem-2160	303	12	j.	j.	PROPN
eurjchem-2160	303	13	chem	chem	PROPN
eurjchem-2160	303	14	.	.	PUNCT
eurjchem-2160	304	1	theory	theory	NOUN
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eurjchem-2160	304	3	.	.	PUNCT
eurjchem-2160	305	1	2017	2017	NUM
eurjchem-2160	305	2	,	,	PUNCT
eurjchem-2160	305	3	13	13	NUM
eurjchem-2160	305	4	(	(	PUNCT
eurjchem-2160	305	5	8)	8)	NUM
eurjchem-2160	305	6	,	,	PUNCT
eurjchem-2160	305	7	3575–3585	3575–3585	NUM
eurjchem-2160	305	8	.	.	PUNCT
eurjchem-2160	306	1	[	[	X
eurjchem-2160	306	2	14	14	NUM
eurjchem-2160	306	3	]	]	PUNCT
eurjchem-2160	306	4	.	.	PUNCT
eurjchem-2160	307	1	kohn	kohn	PROPN
eurjchem-2160	307	2	,	,	PUNCT
eurjchem-2160	307	3	w.	w.	PROPN
eurjchem-2160	307	4	rev	rev	PROPN
eurjchem-2160	307	5	.	.	PUNCT
eurjchem-2160	308	1	mod	mod	PROPN
eurjchem-2160	308	2	.	.	PUNCT
eurjchem-2160	309	1	phys	phys	PROPN
eurjchem-2160	309	2	.	.	PUNCT
eurjchem-2160	310	1	1999	1999	NUM
eurjchem-2160	310	2	,	,	PUNCT
eurjchem-2160	310	3	71	71	NUM
eurjchem-2160	310	4	(	(	PUNCT
eurjchem-2160	310	5	5	5	NUM
eurjchem-2160	310	6	)	)	PUNCT
eurjchem-2160	310	7	,	,	PUNCT
eurjchem-2160	310	8	1253–1266	1253–1266	NUM
eurjchem-2160	310	9	.	.	PUNCT
eurjchem-2160	311	1	[	[	X
eurjchem-2160	311	2	15	15	NUM
eurjchem-2160	311	3	]	]	SYM
eurjchem-2160	311	4	.	.	PUNCT
eurjchem-2160	312	1	bayannavar	bayannavar	PROPN
eurjchem-2160	312	2	,	,	PUNCT
eurjchem-2160	312	3	p.	p.	PROPN
eurjchem-2160	312	4	k.	k.	PROPN
eurjchem-2160	313	1	;	;	PUNCT
eurjchem-2160	313	2	sannaikar	sannaikar	PROPN
eurjchem-2160	313	3	,	,	PUNCT
eurjchem-2160	313	4	m.	m.	NOUN
eurjchem-2160	313	5	s.	s.	PROPN
eurjchem-2160	313	6	;	;	PUNCT
eurjchem-2160	313	7	madan	madan	PROPN
eurjchem-2160	313	8	kumar	kumar	PROPN
eurjchem-2160	313	9	,	,	PUNCT
eurjchem-2160	313	10	s.	s.	PROPN
eurjchem-2160	313	11	;	;	PUNCT
eurjchem-2160	313	12	inamdar	inamdar	PROPN
eurjchem-2160	313	13	,	,	PUNCT
eurjchem-2160	313	14	s.	s.	PROPN
eurjchem-2160	313	15	r.	r.	PROPN
eurjchem-2160	313	16	;	;	PUNCT
eurjchem-2160	313	17	shaikh	shaikh	PROPN
eurjchem-2160	313	18	,	,	PUNCT
eurjchem-2160	313	19	s.	s.	PROPN
eurjchem-2160	313	20	k.	k.	PROPN
eurjchem-2160	313	21	j.	j.	PROPN
eurjchem-2160	313	22	;	;	PUNCT
eurjchem-2160	313	23	nesaragi	nesaragi	PROPN
eurjchem-2160	313	24	,	,	PUNCT
eurjchem-2160	313	25	a.	a.	PROPN
eurjchem-2160	313	26	r.	r.	PROPN
eurjchem-2160	313	27	;	;	PUNCT
eurjchem-2160	313	28	kamble	kamble	PROPN
eurjchem-2160	313	29	,	,	PUNCT
eurjchem-2160	313	30	r.	r.	PROPN
eurjchem-2160	313	31	r.	r.	PROPN
eurjchem-2160	313	32	j.	j.	PROPN
eurjchem-2160	313	33	mol	mol	PROPN
eurjchem-2160	313	34	.	.	PROPN
eurjchem-2160	313	35	struct	struct	NOUN
eurjchem-2160	313	36	.	.	PUNCT
eurjchem-2160	314	1	2019	2019	NUM
eurjchem-2160	314	2	,	,	PUNCT
eurjchem-2160	314	3	1179	1179	NUM
eurjchem-2160	314	4	,	,	PUNCT
eurjchem-2160	314	5	809–819	809–819	NUM
eurjchem-2160	314	6	.	.	PUNCT
eurjchem-2160	315	1	[	[	X
eurjchem-2160	315	2	16	16	NUM
eurjchem-2160	315	3	]	]	PUNCT
eurjchem-2160	315	4	.	.	PUNCT
eurjchem-2160	316	1	kattimani	kattimani	PROPN
eurjchem-2160	316	2	,	,	PUNCT
eurjchem-2160	316	3	p.	p.	PROPN
eurjchem-2160	316	4	p.	p.	PROPN
eurjchem-2160	316	5	;	;	PUNCT
eurjchem-2160	316	6	kamble	kamble	PROPN
eurjchem-2160	316	7	,	,	PUNCT
eurjchem-2160	316	8	r.	r.	PROPN
eurjchem-2160	316	9	r.	r.	PROPN
eurjchem-2160	316	10	;	;	PUNCT
eurjchem-2160	316	11	dorababu	dorababu	NOUN
eurjchem-2160	316	12	,	,	PUNCT
eurjchem-2160	316	13	a.	a.	NOUN
eurjchem-2160	316	14	;	;	PUNCT
eurjchem-2160	316	15	hunnur	hunnur	PROPN
eurjchem-2160	316	16	,	,	PUNCT
eurjchem-2160	316	17	r.	r.	PROPN
eurjchem-2160	316	18	k.	k.	PROPN
eurjchem-2160	316	19	;	;	PUNCT
eurjchem-2160	316	20	kamble	kamble	PROPN
eurjchem-2160	316	21	,	,	PUNCT
eurjchem-2160	316	22	a.	a.	NOUN
eurjchem-2160	316	23	a.	a.	NOUN
eurjchem-2160	316	24	;	;	PUNCT
eurjchem-2160	316	25	devarajegowda	devarajegowda	PROPN
eurjchem-2160	316	26	,	,	PUNCT
eurjchem-2160	316	27	h.	h.	PROPN
eurjchem-2160	316	28	c.	c.	PROPN
eurjchem-2160	316	29	j.	j.	PROPN
eurjchem-2160	316	30	heterocycl	heterocycl	PROPN
eurjchem-2160	316	31	.	.	PUNCT
eurjchem-2160	317	1	chem	chem	PROPN
eurjchem-2160	317	2	.	.	PUNCT
eurjchem-2160	318	1	2017	2017	NUM
eurjchem-2160	318	2	,	,	PUNCT
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eurjchem-2160	318	4	(	(	PUNCT
eurjchem-2160	318	5	4	4	NUM
eurjchem-2160	318	6	)	)	PUNCT
eurjchem-2160	318	7	,	,	PUNCT
eurjchem-2160	318	8	2258–2265	2258–2265	NOUN
eurjchem-2160	318	9	.	.	PUNCT
eurjchem-2160	319	1	[	[	X
eurjchem-2160	319	2	17	17	NUM
eurjchem-2160	319	3	]	]	PUNCT
eurjchem-2160	319	4	.	.	PUNCT
eurjchem-2160	320	1	somagond	somagond	INTJ
eurjchem-2160	320	2	,	,	PUNCT
eurjchem-2160	320	3	s.	s.	PROPN
eurjchem-2160	320	4	m.	m.	PROPN
eurjchem-2160	320	5	;	;	PUNCT
eurjchem-2160	320	6	wari	wari	PROPN
eurjchem-2160	320	7	,	,	PUNCT
eurjchem-2160	320	8	m.	m.	NOUN
eurjchem-2160	320	9	n.	n.	NOUN
eurjchem-2160	320	10	;	;	PUNCT
eurjchem-2160	320	11	shaikh	shaikh	PROPN
eurjchem-2160	320	12	,	,	PUNCT
eurjchem-2160	320	13	s.	s.	PROPN
eurjchem-2160	320	14	k.	k.	PROPN
eurjchem-2160	320	15	j.	j.	PROPN
eurjchem-2160	320	16	;	;	PUNCT
eurjchem-2160	320	17	inamdar	inamdar	PROPN
eurjchem-2160	320	18	,	,	PUNCT
eurjchem-2160	320	19	s.	s.	PROPN
eurjchem-2160	320	20	r.	r.	PROPN
eurjchem-2160	320	21	;	;	PUNCT
eurjchem-2160	320	22	shankar	shankar	PROPN
eurjchem-2160	320	23	,	,	PUNCT
eurjchem-2160	320	24	m.	m.	PROPN
eurjchem-2160	320	25	k.	k.	PROPN
eurjchem-2160	320	26	;	;	PUNCT
eurjchem-2160	320	27	prasad	prasad	PROPN
eurjchem-2160	320	28	,	,	PUNCT
eurjchem-2160	320	29	d.	d.	PROPN
eurjchem-2160	320	30	j.	j.	PROPN
eurjchem-2160	320	31	;	;	PUNCT
eurjchem-2160	320	32	kamble	kamble	PROPN
eurjchem-2160	320	33	,	,	PUNCT
eurjchem-2160	320	34	r.	r.	PROPN
eurjchem-2160	320	35	r.	r.	PROPN
eurjchem-2160	320	36	eur	eur	PROPN
eurjchem-2160	320	37	.	.	PUNCT
eurjchem-2160	321	1	j.	j.	PROPN
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eurjchem-2160	321	3	.	.	PUNCT
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eurjchem-2160	322	2	,	,	PUNCT
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eurjchem-2160	322	5	4	4	NUM
eurjchem-2160	322	6	)	)	PUNCT
eurjchem-2160	322	7	,	,	PUNCT
eurjchem-2160	322	8	281–294	281–294	NUM
eurjchem-2160	322	9	.	.	PUNCT
eurjchem-2160	323	1	[	[	X
eurjchem-2160	323	2	18	18	NUM
eurjchem-2160	323	3	]	]	PUNCT
eurjchem-2160	323	4	.	.	PUNCT
eurjchem-2160	323	5	sheldrick	sheldrick	NOUN
eurjchem-2160	323	6	,	,	PUNCT
eurjchem-2160	323	7	g.	g.	PROPN
eurjchem-2160	323	8	m.	m.	PROPN
eurjchem-2160	323	9	acta	acta	PROPN
eurjchem-2160	323	10	crystallogr	crystallogr	PROPN
eurjchem-2160	323	11	.	.	PUNCT
eurjchem-2160	324	1	a	a	DET
eurjchem-2160	324	2	2008	2008	NUM
eurjchem-2160	324	3	,	,	PUNCT
eurjchem-2160	324	4	64	64	NUM
eurjchem-2160	324	5	(	(	PUNCT
eurjchem-2160	324	6	pt	pt	INTJ
eurjchem-2160	324	7	1	1	NUM
eurjchem-2160	324	8	)	)	PUNCT
eurjchem-2160	324	9	,	,	PUNCT
eurjchem-2160	324	10	112–122	112–122	NUM
eurjchem-2160	324	11	.	.	PUNCT
eurjchem-2160	325	1	[	[	X
eurjchem-2160	325	2	19	19	NUM
eurjchem-2160	325	3	]	]	PUNCT
eurjchem-2160	325	4	.	.	PUNCT
eurjchem-2160	326	1	spek	spek	PROPN
eurjchem-2160	326	2	,	,	PUNCT
eurjchem-2160	326	3	a.	a.	PROPN
eurjchem-2160	326	4	l.	l.	PROPN
eurjchem-2160	326	5	acta	acta	PROPN
eurjchem-2160	326	6	crystallogr	crystallogr	PROPN
eurjchem-2160	326	7	.	.	PUNCT
eurjchem-2160	327	1	a	a	DET
eurjchem-2160	327	2	1990	1990	NUM
eurjchem-2160	327	3	,	,	PUNCT
eurjchem-2160	327	4	46	46	NUM
eurjchem-2160	327	5	(	(	PUNCT
eurjchem-2160	327	6	s1	s1	PROPN
eurjchem-2160	327	7	)	)	PUNCT
eurjchem-2160	327	8	,	,	PUNCT
eurjchem-2160	327	9	34–34	34–34	NUM
eurjchem-2160	327	10	.	.	PUNCT
eurjchem-2160	328	1	[	[	X
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eurjchem-2160	328	3	]	]	PUNCT
eurjchem-2160	328	4	.	.	PUNCT
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eurjchem-2160	329	2	,	,	PUNCT
eurjchem-2160	329	3	c.	c.	PROPN
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eurjchem-2160	329	5	;	;	PUNCT
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eurjchem-2160	329	7	,	,	PUNCT
eurjchem-2160	329	8	i.	i.	PROPN
eurjchem-2160	329	9	j.	j.	PROPN
eurjchem-2160	329	10	;	;	PUNCT
eurjchem-2160	329	11	chisholm	chisholm	PROPN
eurjchem-2160	329	12	,	,	PUNCT
eurjchem-2160	329	13	j.	j.	PROPN
eurjchem-2160	329	14	a.	a.	PROPN
eurjchem-2160	329	15	;	;	PUNCT
eurjchem-2160	329	16	edgington	edgington	PROPN
eurjchem-2160	329	17	,	,	PUNCT
eurjchem-2160	329	18	p.	p.	PROPN
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eurjchem-2160	329	20	;	;	PUNCT
eurjchem-2160	329	21	mccabe	mccabe	PROPN
eurjchem-2160	329	22	,	,	PUNCT
eurjchem-2160	329	23	p.	p.	NOUN
eurjchem-2160	329	24	;	;	PUNCT
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eurjchem-2160	329	26	,	,	PUNCT
eurjchem-2160	329	27	e.	e.	PROPN
eurjchem-2160	329	28	;	;	PUNCT
eurjchem-2160	329	29	rodriguez	rodriguez	NOUN
eurjchem-2160	329	30	-	-	PUNCT
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eurjchem-2160	329	32	,	,	PUNCT
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eurjchem-2160	329	34	;	;	PUNCT
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eurjchem-2160	329	36	,	,	PUNCT
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eurjchem-2160	329	38	;	;	PUNCT
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eurjchem-2160	329	41	streek	streek	PROPN
eurjchem-2160	329	42	,	,	PUNCT
eurjchem-2160	329	43	j.	j.	PROPN
eurjchem-2160	329	44	;	;	PUNCT
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eurjchem-2160	329	46	,	,	PUNCT
eurjchem-2160	329	47	p.	p.	NOUN
eurjchem-2160	329	48	a.	a.	PROPN
eurjchem-2160	329	49	j.	j.	PROPN
eurjchem-2160	329	50	appl	appl	PROPN
eurjchem-2160	329	51	.	.	PROPN
eurjchem-2160	330	1	crystallogr	crystallogr	PROPN
eurjchem-2160	330	2	.	.	PUNCT
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eurjchem-2160	331	2	,	,	PUNCT
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eurjchem-2160	331	6	)	)	PUNCT
eurjchem-2160	331	7	,	,	PUNCT
eurjchem-2160	331	8	466–470	466–470	NUM
eurjchem-2160	331	9	.	.	PUNCT
eurjchem-2160	332	1	[	[	X
eurjchem-2160	332	2	21	21	NUM
eurjchem-2160	332	3	]	]	PUNCT
eurjchem-2160	332	4	.	.	PUNCT
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eurjchem-2160	333	2	,	,	PUNCT
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eurjchem-2160	333	5	;	;	PUNCT
eurjchem-2160	333	6	aurell	aurell	PROPN
eurjchem-2160	333	7	,	,	PUNCT
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eurjchem-2160	333	10	;	;	PUNCT
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eurjchem-2160	333	14	;	;	PUNCT
eurjchem-2160	333	15	contreras	contreras	PROPN
eurjchem-2160	333	16	,	,	PUNCT
eurjchem-2160	333	17	r.	r.	PROPN
eurjchem-2160	333	18	j.	j.	PROPN
eurjchem-2160	333	19	phys	phys	PROPN
eurjchem-2160	333	20	.	.	PUNCT
eurjchem-2160	334	1	chem	chem	PROPN
eurjchem-2160	334	2	.	.	PUNCT
eurjchem-2160	335	1	a	a	DET
eurjchem-2160	335	2	2002	2002	NUM
eurjchem-2160	335	3	,	,	PUNCT
eurjchem-2160	335	4	106	106	NUM
eurjchem-2160	335	5	(	(	PUNCT
eurjchem-2160	335	6	29	29	NUM
eurjchem-2160	335	7	)	)	PUNCT
eurjchem-2160	335	8	,	,	PUNCT
eurjchem-2160	335	9	6871–6875	6871–6875	NUM
eurjchem-2160	335	10	.	.	PUNCT
eurjchem-2160	336	1	[	[	X
eurjchem-2160	336	2	22	22	NUM
eurjchem-2160	336	3	]	]	PUNCT
eurjchem-2160	336	4	.	.	PUNCT
eurjchem-2160	337	1	lee	lee	PROPN
eurjchem-2160	337	2	,	,	PUNCT
eurjchem-2160	337	3	c.	c.	PROPN
eurjchem-2160	337	4	;	;	PUNCT
eurjchem-2160	337	5	yang	yang	PROPN
eurjchem-2160	337	6	,	,	PUNCT
eurjchem-2160	337	7	w.	w.	PROPN
eurjchem-2160	337	8	;	;	PUNCT
eurjchem-2160	337	9	parr	parr	PROPN
eurjchem-2160	337	10	,	,	PUNCT
eurjchem-2160	337	11	r.	r.	PROPN
eurjchem-2160	337	12	g.	g.	PROPN
eurjchem-2160	337	13	phys	phys	PROPN
eurjchem-2160	337	14	.	.	PUNCT
eurjchem-2160	338	1	rev	rev	PROPN
eurjchem-2160	338	2	.	.	PROPN
eurjchem-2160	338	3	b	b	PROPN
eurjchem-2160	338	4	condens	conden	NOUN
eurjchem-2160	338	5	.	.	PUNCT
eurjchem-2160	339	1	matter	matter	PROPN
eurjchem-2160	339	2	1988	1988	NUM
eurjchem-2160	339	3	,	,	PUNCT
eurjchem-2160	339	4	37	37	NUM
eurjchem-2160	339	5	(	(	PUNCT
eurjchem-2160	339	6	2	2	NUM
eurjchem-2160	339	7	)	)	PUNCT
eurjchem-2160	339	8	,	,	PUNCT
eurjchem-2160	339	9	785–789	785–789	NUM
eurjchem-2160	339	10	.	.	PUNCT
eurjchem-2160	340	1	[	[	X
eurjchem-2160	340	2	23	23	NUM
eurjchem-2160	340	3	]	]	PUNCT
eurjchem-2160	340	4	.	.	PUNCT
eurjchem-2160	341	1	petersson	petersson	PROPN
eurjchem-2160	341	2	,	,	PUNCT
eurjchem-2160	341	3	g.	g.	PROPN
eurjchem-2160	341	4	a.	a.	PROPN
eurjchem-2160	341	5	;	;	PUNCT
eurjchem-2160	341	6	al	al	PROPN
eurjchem-2160	341	7	-	-	PUNCT
eurjchem-2160	341	8	laham	laham	PROPN
eurjchem-2160	341	9	,	,	PUNCT
eurjchem-2160	341	10	m.	m.	NOUN
eurjchem-2160	341	11	a.	a.	PROPN
eurjchem-2160	341	12	j.	j.	PROPN
eurjchem-2160	341	13	chem	chem	PROPN
eurjchem-2160	341	14	.	.	PUNCT
eurjchem-2160	342	1	phys	phy	NOUN
eurjchem-2160	342	2	.	.	PUNCT
eurjchem-2160	343	1	1991	1991	NUM
eurjchem-2160	343	2	,	,	PUNCT
eurjchem-2160	343	3	94	94	NUM
eurjchem-2160	343	4	(	(	PUNCT
eurjchem-2160	343	5	9	9	NUM
eurjchem-2160	343	6	)	)	PUNCT
eurjchem-2160	343	7	,	,	PUNCT
eurjchem-2160	343	8	6081	6081	NUM
eurjchem-2160	343	9	–	–	PUNCT
eurjchem-2160	343	10	6090	6090	NUM
eurjchem-2160	343	11	.	.	PUNCT
eurjchem-2160	344	1	[	[	X
eurjchem-2160	344	2	24	24	NUM
eurjchem-2160	344	3	]	]	PUNCT
eurjchem-2160	344	4	.	.	PUNCT
eurjchem-2160	345	1	ditchfield	ditchfield	PROPN
eurjchem-2160	345	2	,	,	PUNCT
eurjchem-2160	345	3	r.	r.	PROPN
eurjchem-2160	345	4	j.	j.	PROPN
eurjchem-2160	345	5	chem	chem	PROPN
eurjchem-2160	345	6	.	.	PUNCT
eurjchem-2160	346	1	phys	phy	NOUN
eurjchem-2160	346	2	.	.	PUNCT
eurjchem-2160	347	1	1972	1972	NUM
eurjchem-2160	347	2	,	,	PUNCT
eurjchem-2160	347	3	56	56	NUM
eurjchem-2160	347	4	(	(	PUNCT
eurjchem-2160	347	5	11	11	NUM
eurjchem-2160	347	6	)	)	PUNCT
eurjchem-2160	347	7	,	,	PUNCT
eurjchem-2160	347	8	5688–5691	5688–5691	NUM
eurjchem-2160	347	9	.	.	PUNCT
eurjchem-2160	348	1	[	[	X
eurjchem-2160	348	2	25	25	NUM
eurjchem-2160	348	3	]	]	PUNCT
eurjchem-2160	348	4	.	.	PUNCT
eurjchem-2160	349	1	wolinski	wolinski	PROPN
eurjchem-2160	349	2	,	,	PUNCT
eurjchem-2160	349	3	k.	k.	PROPN
eurjchem-2160	349	4	;	;	PUNCT
eurjchem-2160	349	5	hinton	hinton	PROPN
eurjchem-2160	349	6	,	,	PUNCT
eurjchem-2160	349	7	j.	j.	PROPN
eurjchem-2160	349	8	f.	f.	PROPN
eurjchem-2160	349	9	;	;	PUNCT
eurjchem-2160	349	10	pulay	pulay	NOUN
eurjchem-2160	349	11	,	,	PUNCT
eurjchem-2160	349	12	p.	p.	PROPN
eurjchem-2160	349	13	j.	j.	PROPN
eurjchem-2160	349	14	am	am	PROPN
eurjchem-2160	349	15	.	.	PUNCT
eurjchem-2160	350	1	chem	chem	NOUN
eurjchem-2160	350	2	.	.	PUNCT
eurjchem-2160	351	1	soc	soc	PROPN
eurjchem-2160	351	2	.	.	PUNCT
eurjchem-2160	352	1	1990	1990	NUM
eurjchem-2160	352	2	,	,	PUNCT
eurjchem-2160	352	3	112	112	NUM
eurjchem-2160	352	4	(	(	PUNCT
eurjchem-2160	352	5	23	23	NUM
eurjchem-2160	352	6	)	)	PUNCT
eurjchem-2160	352	7	,	,	PUNCT
eurjchem-2160	352	8	8251–8260	8251–8260	NUM
eurjchem-2160	352	9	.	.	PUNCT
eurjchem-2160	353	1	[	[	X
eurjchem-2160	353	2	26	26	NUM
eurjchem-2160	353	3	]	]	PUNCT
eurjchem-2160	353	4	.	.	PUNCT
eurjchem-2160	354	1	spackman	spackman	PROPN
eurjchem-2160	354	2	,	,	PUNCT
eurjchem-2160	354	3	p.	p.	PROPN
eurjchem-2160	354	4	r.	r.	PROPN
eurjchem-2160	354	5	,	,	PUNCT
eurjchem-2160	354	6	turner	turner	PROPN
eurjchem-2160	354	7	,	,	PUNCT
eurjchem-2160	354	8	m.	m.	NOUN
eurjchem-2160	354	9	j.	j.	PROPN
eurjchem-2160	354	10	,	,	PUNCT
eurjchem-2160	354	11	mckinnon	mckinnon	PROPN
eurjchem-2160	354	12	,	,	PUNCT
eurjchem-2160	354	13	j.	j.	PROPN
eurjchem-2160	354	14	j.	j.	PROPN
eurjchem-2160	354	15	,	,	PUNCT
eurjchem-2160	354	16	wolff	wolff	PROPN
eurjchem-2160	354	17	,	,	PUNCT
eurjchem-2160	354	18	s.	s.	PROPN
eurjchem-2160	354	19	k.	k.	PROPN
eurjchem-2160	354	20	,	,	PUNCT
eurjchem-2160	354	21	grimwood	grimwood	PROPN
eurjchem-2160	354	22	,	,	PUNCT
eurjchem-2160	354	23	d.	d.	PROPN
eurjchem-2160	354	24	j.	j.	PROPN
eurjchem-2160	354	25	,	,	PUNCT
eurjchem-2160	354	26	jayatilaka	jayatilaka	PROPN
eurjchem-2160	354	27	,	,	PUNCT
eurjchem-2160	354	28	d.	d.	PROPN
eurjchem-2160	354	29	;	;	PUNCT
eurjchem-2160	354	30	spackman	spackman	NOUN
eurjchem-2160	354	31	,	,	PUNCT
eurjchem-2160	354	32	m.	m.	NOUN
eurjchem-2160	354	33	a.	a.	PROPN
eurjchem-2160	354	34	j.	j.	PROPN
eurjchem-2160	354	35	appl	appl	PROPN
eurjchem-2160	354	36	.	.	PUNCT
eurjchem-2160	355	1	cryst	cryst	PROPN
eurjchem-2160	355	2	.	.	PUNCT
eurjchem-2160	356	1	2021	2021	NUM
eurjchem-2160	356	2	,	,	PUNCT
eurjchem-2160	356	3	54	54	NUM
eurjchem-2160	356	4	(	(	PUNCT
eurjchem-2160	356	5	3	3	NUM
eurjchem-2160	356	6	)	)	PUNCT
eurjchem-2160	356	7	,	,	PUNCT
eurjchem-2160	356	8	1006	1006	NUM
eurjchem-2160	356	9	–	–	PUNCT
eurjchem-2160	356	10	1011	1011	NUM
eurjchem-2160	356	11	.	.	PUNCT
eurjchem-2160	357	1	[	[	X
eurjchem-2160	357	2	27	27	NUM
eurjchem-2160	357	3	]	]	PUNCT
eurjchem-2160	357	4	.	.	PUNCT
eurjchem-2160	357	5	spackman	spackman	PROPN
eurjchem-2160	357	6	,	,	PUNCT
eurjchem-2160	357	7	m.	m.	NOUN
eurjchem-2160	357	8	a.	a.	PROPN
eurjchem-2160	357	9	;	;	PUNCT
eurjchem-2160	357	10	jayatilaka	jayatilaka	PROPN
eurjchem-2160	357	11	,	,	PUNCT
eurjchem-2160	357	12	d.	d.	PROPN
eurjchem-2160	357	13	crystengcomm	crystengcomm	PROPN
eurjchem-2160	357	14	2009	2009	NUM
eurjchem-2160	357	15	,	,	PUNCT
eurjchem-2160	357	16	11	11	NUM
eurjchem-2160	357	17	(	(	PUNCT
eurjchem-2160	357	18	1	1	NUM
eurjchem-2160	357	19	)	)	PUNCT
eurjchem-2160	357	20	,	,	PUNCT
eurjchem-2160	357	21	19–32	19–32	NUM
eurjchem-2160	357	22	.	.	PUNCT
eurjchem-2160	358	1	[	[	X
eurjchem-2160	358	2	28	28	NUM
eurjchem-2160	358	3	]	]	PUNCT
eurjchem-2160	358	4	.	.	PUNCT
eurjchem-2160	359	1	turner	turner	PROPN
eurjchem-2160	359	2	,	,	PUNCT
eurjchem-2160	359	3	m.	m.	PROPN
eurjchem-2160	359	4	j.	j.	PROPN
eurjchem-2160	359	5	;	;	PUNCT
eurjchem-2160	359	6	mckinnon	mckinnon	PROPN
eurjchem-2160	359	7	,	,	PUNCT
eurjchem-2160	359	8	j.	j.	PROPN
eurjchem-2160	359	9	j.	j.	PROPN
eurjchem-2160	359	10	;	;	PUNCT
eurjchem-2160	359	11	jayatilaka	jayatilaka	PROPN
eurjchem-2160	359	12	,	,	PUNCT
eurjchem-2160	359	13	d.	d.	PROPN
eurjchem-2160	359	14	;	;	PUNCT
eurjchem-2160	359	15	spackman	spackman	NOUN
eurjchem-2160	359	16	,	,	PUNCT
eurjchem-2160	359	17	m.	m.	NOUN
eurjchem-2160	359	18	a.	a.	NOUN
eurjchem-2160	359	19	crystengcomm	crystengcomm	PROPN
eurjchem-2160	359	20	2011	2011	NUM
eurjchem-2160	359	21	,	,	PUNCT
eurjchem-2160	359	22	13	13	NUM
eurjchem-2160	359	23	(	(	PUNCT
eurjchem-2160	359	24	6	6	NUM
eurjchem-2160	359	25	)	)	PUNCT
eurjchem-2160	359	26	,	,	PUNCT
eurjchem-2160	359	27	1804–1813	1804–1813	NUM
eurjchem-2160	359	28	.	.	PUNCT
eurjchem-2160	360	1	[	[	X
eurjchem-2160	360	2	29	29	NUM
eurjchem-2160	360	3	]	]	PUNCT
eurjchem-2160	360	4	.	.	PUNCT
eurjchem-2160	361	1	kumbar	kumbar	PROPN
eurjchem-2160	361	2	,	,	PUNCT
eurjchem-2160	361	3	m.	m.	NOUN
eurjchem-2160	361	4	n.	n.	PROPN
eurjchem-2160	361	5	;	;	PUNCT
eurjchem-2160	361	6	kamble	kamble	PROPN
eurjchem-2160	361	7	,	,	PUNCT
eurjchem-2160	361	8	r.	r.	PROPN
eurjchem-2160	361	9	r.	r.	PROPN
eurjchem-2160	361	10	;	;	PUNCT
eurjchem-2160	361	11	dasappa	dasappa	PROPN
eurjchem-2160	361	12	,	,	PUNCT
eurjchem-2160	361	13	j.	j.	PROPN
eurjchem-2160	361	14	p.	p.	PROPN
eurjchem-2160	361	15	;	;	PUNCT
eurjchem-2160	361	16	bayannavar	bayannavar	PROPN
eurjchem-2160	361	17	,	,	PUNCT
eurjchem-2160	361	18	p.	p.	PROPN
eurjchem-2160	361	19	k.	k.	PROPN
eurjchem-2160	361	20	;	;	PUNCT
eurjchem-2160	361	21	khamees	khamees	PROPN
eurjchem-2160	361	22	,	,	PUNCT
eurjchem-2160	361	23	h.	h.	PROPN
eurjchem-2160	361	24	a.	a.	PROPN
eurjchem-2160	361	25	;	;	PUNCT
eurjchem-2160	361	26	mahendra	mahendra	PROPN
eurjchem-2160	361	27	,	,	PUNCT
eurjchem-2160	361	28	m.	m.	NOUN
eurjchem-2160	361	29	;	;	PUNCT
eurjchem-2160	361	30	joshi	joshi	PROPN
eurjchem-2160	361	31	,	,	PUNCT
eurjchem-2160	361	32	s.	s.	PROPN
eurjchem-2160	361	33	d.	d.	PROPN
eurjchem-2160	361	34	;	;	PUNCT
eurjchem-2160	361	35	dodamani	dodamani	PROPN
eurjchem-2160	361	36	,	,	PUNCT
eurjchem-2160	361	37	s.	s.	PROPN
eurjchem-2160	361	38	;	;	PUNCT
eurjchem-2160	361	39	rasal	rasal	PROPN
eurjchem-2160	361	40	,	,	PUNCT
eurjchem-2160	361	41	v.	v.	PROPN
eurjchem-2160	361	42	p.	p.	PROPN
eurjchem-2160	361	43	;	;	PUNCT
eurjchem-2160	361	44	jalalpure	jalalpure	PROPN
eurjchem-2160	361	45	,	,	PUNCT
eurjchem-2160	361	46	s.	s.	PROPN
eurjchem-2160	361	47	j.	j.	PROPN
eurjchem-2160	361	48	mol	mol	PROPN
eurjchem-2160	361	49	.	.	PROPN
eurjchem-2160	361	50	struct	struct	NOUN
eurjchem-2160	361	51	.	.	PUNCT
eurjchem-2160	362	1	2018	2018	NUM
eurjchem-2160	362	2	,	,	PUNCT
eurjchem-2160	362	3	1160	1160	NUM
eurjchem-2160	362	4	,	,	PUNCT
eurjchem-2160	362	5	63–72	63–72	NUM
eurjchem-2160	362	6	.	.	PUNCT
eurjchem-2160	363	1	[	[	X
eurjchem-2160	363	2	30	30	NUM
eurjchem-2160	363	3	]	]	SYM
eurjchem-2160	363	4	.	.	PUNCT
eurjchem-2160	363	5	glusker	glusker	NOUN
eurjchem-2160	363	6	,	,	PUNCT
eurjchem-2160	363	7	j.	j.	PROPN
eurjchem-2160	363	8	p.	p.	PROPN
eurjchem-2160	363	9	;	;	PUNCT
eurjchem-2160	364	1	lewis	lewis	PROPN
eurjchem-2160	364	2	,	,	PUNCT
eurjchem-2160	364	3	m.	m.	NOUN
eurjchem-2160	364	4	;	;	PUNCT
eurjchem-2160	364	5	rossi	rossi	ADJ
eurjchem-2160	364	6	,	,	PUNCT
eurjchem-2160	364	7	m.	m.	NOUN
eurjchem-2160	364	8	crystal	crystal	NOUN
eurjchem-2160	364	9	structure	structure	NOUN
eurjchem-2160	364	10	analysis	analysis	NOUN
eurjchem-2160	364	11	for	for	ADP
eurjchem-2160	364	12	chemists	chemist	NOUN
eurjchem-2160	364	13	and	and	CCONJ
eurjchem-2160	364	14	biologists	biologist	NOUN
eurjchem-2160	364	15	.	.	PUNCT
eurjchem-2160	365	1	vch	vch	PROPN
eurjchem-2160	365	2	publishers	publisher	VERB
eurjchem-2160	365	3	new	new	PROPN
eurjchem-2160	365	4	york	york	PROPN
eurjchem-2160	365	5	.	.	PROPN
eurjchem-2160	365	6	1994	1994	NUM
eurjchem-2160	365	7	,	,	PUNCT
eurjchem-2160	365	8	isbn	isbn	PROPN
eurjchem-2160	365	9	089573	089573	NUM
eurjchem-2160	365	10	-	-	PUNCT
eurjchem-2160	365	11	273	273	NUM
eurjchem-2160	365	12	-	-	SYM
eurjchem-2160	365	13	4	4	NUM
eurjchem-2160	365	14	.	.	PUNCT
eurjchem-2160	366	1	[	[	X
eurjchem-2160	366	2	31	31	NUM
eurjchem-2160	366	3	]	]	PUNCT
eurjchem-2160	366	4	.	.	PUNCT
eurjchem-2160	367	1	şen	şen	PROPN
eurjchem-2160	367	2	,	,	PUNCT
eurjchem-2160	367	3	b.	b.	PROPN
eurjchem-2160	367	4	;	;	PUNCT
eurjchem-2160	367	5	sevincek	sevincek	PROPN
eurjchem-2160	367	6	,	,	PUNCT
eurjchem-2160	367	7	r.	r.	PROPN
eurjchem-2160	367	8	;	;	PUNCT
eurjchem-2160	367	9	beksultanova	beksultanova	PROPN
eurjchem-2160	367	10	,	,	PUNCT
eurjchem-2160	367	11	n.	n.	PROPN
eurjchem-2160	367	12	;	;	PUNCT
eurjchem-2160	367	13	dogan	dogan	PROPN
eurjchem-2160	367	14	,	,	PUNCT
eurjchem-2160	367	15	ö.	ö.	PROPN
eurjchem-2160	367	16	j.	j.	PROPN
eurjchem-2160	367	17	mol	mol	PROPN
eurjchem-2160	367	18	.	.	PROPN
eurjchem-2160	367	19	struct	struct	NOUN
eurjchem-2160	367	20	.	.	PUNCT
eurjchem-2160	367	21	2018	2018	NUM
eurjchem-2160	367	22	,	,	PUNCT
eurjchem-2160	367	23	1173	1173	NUM
eurjchem-2160	367	24	,	,	PUNCT
eurjchem-2160	367	25	33–41	33–41	NUM
eurjchem-2160	367	26	.	.	PUNCT
eurjchem-2160	368	1	[	[	X
eurjchem-2160	368	2	32	32	NUM
eurjchem-2160	368	3	]	]	PUNCT
eurjchem-2160	368	4	.	.	PUNCT
eurjchem-2160	369	1	panini	panini	NOUN
eurjchem-2160	369	2	,	,	PUNCT
eurjchem-2160	369	3	p.	p.	NOUN
eurjchem-2160	369	4	;	;	PUNCT
eurjchem-2160	369	5	mohan	mohan	PROPN
eurjchem-2160	369	6	,	,	PUNCT
eurjchem-2160	369	7	t.	t.	PROPN
eurjchem-2160	369	8	p.	p.	PROPN
eurjchem-2160	369	9	;	;	PUNCT
eurjchem-2160	370	1	gangwar	gangwar	VERB
eurjchem-2160	370	2	,	,	PUNCT
eurjchem-2160	370	3	u.	u.	PROPN
eurjchem-2160	370	4	;	;	PUNCT
eurjchem-2160	370	5	sankolli	sankolli	PROPN
eurjchem-2160	370	6	,	,	PUNCT
eurjchem-2160	370	7	r.	r.	PROPN
eurjchem-2160	370	8	;	;	PUNCT
eurjchem-2160	370	9	chopra	chopra	PROPN
eurjchem-2160	370	10	,	,	PUNCT
eurjchem-2160	370	11	d.	d.	PROPN
eurjchem-2160	370	12	crystengcomm	crystengcomm	PROPN
eurjchem-2160	370	13	2013	2013	NUM
eurjchem-2160	370	14	,	,	PUNCT
eurjchem-2160	370	15	15	15	NUM
eurjchem-2160	370	16	(	(	PUNCT
eurjchem-2160	370	17	22	22	NUM
eurjchem-2160	370	18	)	)	PUNCT
eurjchem-2160	370	19	,	,	PUNCT
eurjchem-2160	370	20	4549–4564	4549–4564	NUM
eurjchem-2160	370	21	.	.	PUNCT
eurjchem-2160	371	1	[	[	X
eurjchem-2160	371	2	33	33	NUM
eurjchem-2160	371	3	]	]	PUNCT
eurjchem-2160	371	4	.	.	PUNCT
eurjchem-2160	372	1	sathish	sathish	PROPN
eurjchem-2160	372	2	,	,	PUNCT
eurjchem-2160	372	3	m.	m.	NOUN
eurjchem-2160	372	4	;	;	PUNCT
eurjchem-2160	372	5	meenakshi	meenakshi	PROPN
eurjchem-2160	372	6	,	,	PUNCT
eurjchem-2160	372	7	g.	g.	PROPN
eurjchem-2160	372	8	;	;	PUNCT
eurjchem-2160	372	9	xavier	xavier	PROPN
eurjchem-2160	372	10	,	,	PUNCT
eurjchem-2160	372	11	s.	s.	PROPN
eurjchem-2160	372	12	;	;	PUNCT
eurjchem-2160	372	13	sebastian	sebastian	PROPN
eurjchem-2160	372	14	,	,	PUNCT
eurjchem-2160	372	15	s.	s.	PROPN
eurjchem-2160	372	16	;	;	PUNCT
eurjchem-2160	372	17	periandy	periandy	ADV
eurjchem-2160	372	18	,	,	PUNCT
eurjchem-2160	372	19	s.	s.	PROPN
eurjchem-2160	372	20	;	;	PUNCT
eurjchem-2160	372	21	ahmad	ahmad	PROPN
eurjchem-2160	372	22	,	,	PUNCT
eurjchem-2160	372	23	n.	n.	PROPN
eurjchem-2160	372	24	;	;	PUNCT
eurjchem-2160	372	25	jamalis	jamalis	PROPN
eurjchem-2160	372	26	,	,	PUNCT
eurjchem-2160	372	27	j.	j.	PROPN
eurjchem-2160	372	28	;	;	PUNCT
eurjchem-2160	372	29	rosli	rosli	NOUN
eurjchem-2160	372	30	,	,	PUNCT
eurjchem-2160	372	31	m.	m.	NOUN
eurjchem-2160	372	32	;	;	PUNCT
eurjchem-2160	372	33	fun	fun	NOUN
eurjchem-2160	372	34	,	,	PUNCT
eurjchem-2160	372	35	h.-k	h.-k	PROPN
eurjchem-2160	372	36	.	.	PUNCT
eurjchem-2160	373	1	j.	j.	PROPN
eurjchem-2160	373	2	mol	mol	PROPN
eurjchem-2160	373	3	.	.	PROPN
eurjchem-2160	373	4	struct	struct	NOUN
eurjchem-2160	373	5	.	.	PUNCT
eurjchem-2160	374	1	2018	2018	NUM
eurjchem-2160	374	2	,	,	PUNCT
eurjchem-2160	374	3	1164	1164	NUM
eurjchem-2160	374	4	,	,	PUNCT
eurjchem-2160	374	5	420–437	420–437	NUM
eurjchem-2160	374	6	.	.	PUNCT
eurjchem-2160	375	1	[	[	X
eurjchem-2160	375	2	34	34	NUM
eurjchem-2160	375	3	]	]	PUNCT
eurjchem-2160	375	4	.	.	PUNCT
eurjchem-2160	376	1	mckinnon	mckinnon	PROPN
eurjchem-2160	376	2	,	,	PUNCT
eurjchem-2160	376	3	j.	j.	PROPN
eurjchem-2160	376	4	j.	j.	PROPN
eurjchem-2160	376	5	;	;	PUNCT
eurjchem-2160	376	6	jayatilaka	jayatilaka	PROPN
eurjchem-2160	376	7	,	,	PUNCT
eurjchem-2160	376	8	d.	d.	PROPN
eurjchem-2160	376	9	;	;	PUNCT
eurjchem-2160	376	10	spackman	spackman	NOUN
eurjchem-2160	376	11	,	,	PUNCT
eurjchem-2160	376	12	m.	m.	NOUN
eurjchem-2160	376	13	a.	a.	NOUN
eurjchem-2160	376	14	chem	chem	PROPN
eurjchem-2160	376	15	.	.	PUNCT
eurjchem-2160	377	1	commun	commun	PROPN
eurjchem-2160	377	2	.	.	PUNCT
eurjchem-2160	378	1	(	(	PUNCT
eurjchem-2160	378	2	camb	camb	PROPN
eurjchem-2160	378	3	.	.	PUNCT
eurjchem-2160	378	4	)	)	PUNCT
eurjchem-2160	379	1	2007	2007	NUM
eurjchem-2160	379	2	,	,	PUNCT
eurjchem-2160	379	3	no	no	INTJ
eurjchem-2160	379	4	.	.	NOUN
eurjchem-2160	379	5	37	37	NUM
eurjchem-2160	379	6	,	,	PUNCT
eurjchem-2160	379	7	3814–3816	3814–3816	NUM
eurjchem-2160	379	8	.	.	PUNCT
eurjchem-2160	380	1	[	[	X
eurjchem-2160	380	2	35	35	NUM
eurjchem-2160	380	3	]	]	SYM
eurjchem-2160	380	4	.	.	PUNCT
eurjchem-2160	381	1	spackman	spackman	PROPN
eurjchem-2160	381	2	,	,	PUNCT
eurjchem-2160	381	3	m.	m.	NOUN
eurjchem-2160	381	4	a.	a.	PROPN
eurjchem-2160	381	5	;	;	PUNCT
eurjchem-2160	381	6	mckinnon	mckinnon	PROPN
eurjchem-2160	381	7	,	,	PUNCT
eurjchem-2160	381	8	j.	j.	PROPN
eurjchem-2160	381	9	j.	j.	PROPN
eurjchem-2160	381	10	crystengcomm	crystengcomm	PROPN
eurjchem-2160	381	11	2002	2002	NUM
eurjchem-2160	381	12	,	,	PUNCT
eurjchem-2160	381	13	4	4	NUM
eurjchem-2160	381	14	(	(	PUNCT
eurjchem-2160	381	15	66	66	NUM
eurjchem-2160	381	16	)	)	PUNCT
eurjchem-2160	381	17	,	,	PUNCT
eurjchem-2160	381	18	378	378	NUM
eurjchem-2160	381	19	–	–	PUNCT
eurjchem-2160	381	20	392	392	NUM
eurjchem-2160	381	21	.	.	PUNCT
eurjchem-2160	382	1	[	[	X
eurjchem-2160	382	2	36	36	NUM
eurjchem-2160	382	3	]	]	PUNCT
eurjchem-2160	382	4	.	.	PUNCT
eurjchem-2160	383	1	singh	singh	PROPN
eurjchem-2160	383	2	,	,	PUNCT
eurjchem-2160	383	3	r.	r.	PROPN
eurjchem-2160	383	4	n.	n.	PROPN
eurjchem-2160	383	5	;	;	PUNCT
eurjchem-2160	383	6	kumar	kumar	PROPN
eurjchem-2160	383	7	,	,	PUNCT
eurjchem-2160	383	8	a.	a.	PROPN
eurjchem-2160	383	9	;	;	PUNCT
eurjchem-2160	383	10	tiwari	tiwari	PROPN
eurjchem-2160	383	11	,	,	PUNCT
eurjchem-2160	383	12	r.	r.	PROPN
eurjchem-2160	383	13	k.	k.	PROPN
eurjchem-2160	383	14	;	;	PUNCT
eurjchem-2160	383	15	rawat	rawat	PROPN
eurjchem-2160	383	16	,	,	PUNCT
eurjchem-2160	383	17	p.	p.	PROPN
eurjchem-2160	383	18	spectrochim	spectrochim	PROPN
eurjchem-2160	383	19	.	.	PUNCT
eurjchem-2160	384	1	acta	acta	PROPN
eurjchem-2160	384	2	a	a	DET
eurjchem-2160	384	3	mol	mol	PROPN
eurjchem-2160	384	4	.	.	PROPN
eurjchem-2160	384	5	biomol	biomol	PROPN
eurjchem-2160	384	6	.	.	PUNCT
eurjchem-2160	385	1	spectrosc	spectrosc	PROPN
eurjchem-2160	385	2	.	.	PUNCT
eurjchem-2160	386	1	2013	2013	NUM
eurjchem-2160	386	2	,	,	PUNCT
eurjchem-2160	386	3	113	113	NUM
eurjchem-2160	386	4	,	,	PUNCT
eurjchem-2160	386	5	378–385	378–385	NUM
eurjchem-2160	386	6	.	.	PUNCT
eurjchem-2160	387	1	[	[	X
eurjchem-2160	387	2	37	37	NUM
eurjchem-2160	387	3	]	]	SYM
eurjchem-2160	387	4	.	.	PUNCT
eurjchem-2160	387	5	sjoberg	sjoberg	PROPN
eurjchem-2160	387	6	,	,	PUNCT
eurjchem-2160	387	7	p.	p.	NOUN
eurjchem-2160	387	8	;	;	PUNCT
eurjchem-2160	387	9	politzer	politzer	NOUN
eurjchem-2160	387	10	,	,	PUNCT
eurjchem-2160	387	11	p.	p.	NOUN
eurjchem-2160	387	12	j.	j.	PROPN
eurjchem-2160	387	13	phys	phys	PROPN
eurjchem-2160	387	14	.	.	PUNCT
eurjchem-2160	388	1	chem	chem	PROPN
eurjchem-2160	388	2	.	.	PUNCT
eurjchem-2160	389	1	1990	1990	NUM
eurjchem-2160	389	2	,	,	PUNCT
eurjchem-2160	389	3	94	94	NUM
eurjchem-2160	389	4	(	(	PUNCT
eurjchem-2160	389	5	10	10	NUM
eurjchem-2160	389	6	)	)	PUNCT
eurjchem-2160	389	7	,	,	PUNCT
eurjchem-2160	389	8	3959–3961	3959–3961	NUM
eurjchem-2160	389	9	.	.	PUNCT
eurjchem-2160	390	1	[	[	X
eurjchem-2160	390	2	38	38	NUM
eurjchem-2160	390	3	]	]	PUNCT
eurjchem-2160	390	4	.	.	PUNCT
eurjchem-2160	391	1	lee	lee	PROPN
eurjchem-2160	391	2	,	,	PUNCT
eurjchem-2160	391	3	b.	b.	PROPN
eurjchem-2160	391	4	;	;	PUNCT
eurjchem-2160	391	5	richards	richards	PROPN
eurjchem-2160	391	6	,	,	PUNCT
eurjchem-2160	391	7	f.	f.	PROPN
eurjchem-2160	391	8	m.	m.	PROPN
eurjchem-2160	391	9	j.	j.	PROPN
eurjchem-2160	391	10	mol	mol	PROPN
eurjchem-2160	391	11	.	.	PUNCT
eurjchem-2160	392	1	biol	biol	PROPN
eurjchem-2160	392	2	.	.	PUNCT
eurjchem-2160	393	1	1971	1971	NUM
eurjchem-2160	393	2	,	,	PUNCT
eurjchem-2160	393	3	55	55	NUM
eurjchem-2160	393	4	(	(	PUNCT
eurjchem-2160	393	5	3	3	NUM
eurjchem-2160	393	6	)	)	PUNCT
eurjchem-2160	393	7	,	,	PUNCT
eurjchem-2160	393	8	379–400	379–400	NUM
eurjchem-2160	393	9	.	.	PUNCT
eurjchem-2160	394	1	[	[	X
eurjchem-2160	394	2	39	39	NUM
eurjchem-2160	394	3	]	]	PUNCT
eurjchem-2160	394	4	.	.	PUNCT
eurjchem-2160	395	1	weiner	weiner	NOUN
eurjchem-2160	395	2	,	,	PUNCT
eurjchem-2160	395	3	p.	p.	PROPN
eurjchem-2160	395	4	k.	k.	PROPN
eurjchem-2160	395	5	;	;	PUNCT
eurjchem-2160	395	6	langridge	langridge	PROPN
eurjchem-2160	395	7	,	,	PUNCT
eurjchem-2160	395	8	r.	r.	PROPN
eurjchem-2160	395	9	;	;	PUNCT
eurjchem-2160	395	10	blaney	blaney	NOUN
eurjchem-2160	395	11	,	,	PUNCT
eurjchem-2160	395	12	j.	j.	PROPN
eurjchem-2160	395	13	m.	m.	PROPN
eurjchem-2160	395	14	;	;	PUNCT
eurjchem-2160	395	15	schaefer	schaefer	PROPN
eurjchem-2160	395	16	,	,	PUNCT
eurjchem-2160	395	17	r.	r.	PROPN
eurjchem-2160	395	18	;	;	PUNCT
eurjchem-2160	395	19	kollman	kollman	NOUN
eurjchem-2160	395	20	,	,	PUNCT
eurjchem-2160	395	21	p.	p.	NOUN
eurjchem-2160	395	22	a.	a.	NOUN
eurjchem-2160	395	23	proc	proc	PROPN
eurjchem-2160	395	24	.	.	PUNCT
eurjchem-2160	396	1	natl	natl	PROPN
eurjchem-2160	396	2	.	.	PUNCT
eurjchem-2160	397	1	acad	acad	PROPN
eurjchem-2160	397	2	.	.	PUNCT
eurjchem-2160	398	1	sci	sci	PROPN
eurjchem-2160	398	2	.	.	PUNCT
eurjchem-2160	398	3	u.	u.	PROPN
eurjchem-2160	398	4	s.	s.	PROPN
eurjchem-2160	398	5	a.	a.	PROPN
eurjchem-2160	398	6	1982	1982	NUM
eurjchem-2160	398	7	,	,	PUNCT
eurjchem-2160	398	8	79	79	NUM
eurjchem-2160	398	9	(	(	PUNCT
eurjchem-2160	398	10	12	12	NUM
eurjchem-2160	398	11	)	)	PUNCT
eurjchem-2160	398	12	,	,	PUNCT
eurjchem-2160	398	13	3754–3758	3754–3758	NUM
eurjchem-2160	398	14	.	.	PUNCT
eurjchem-2160	399	1	[	[	X
eurjchem-2160	399	2	40	40	NUM
eurjchem-2160	399	3	]	]	PUNCT
eurjchem-2160	399	4	.	.	PUNCT
eurjchem-2160	400	1	connolly	connolly	PROPN
eurjchem-2160	400	2	,	,	PUNCT
eurjchem-2160	400	3	m.	m.	PROPN
eurjchem-2160	400	4	l.	l.	PROPN
eurjchem-2160	400	5	science	science	PROPN
eurjchem-2160	400	6	1983	1983	NUM
eurjchem-2160	400	7	,	,	PUNCT
eurjchem-2160	400	8	221	221	NUM
eurjchem-2160	400	9	(	(	PUNCT
eurjchem-2160	400	10	4612	4612	NUM
eurjchem-2160	400	11	)	)	PUNCT
eurjchem-2160	400	12	,	,	PUNCT
eurjchem-2160	400	13	709–713	709–713	NUM
eurjchem-2160	400	14	.	.	PUNCT
eurjchem-2160	401	1	[	[	X
eurjchem-2160	401	2	41	41	NUM
eurjchem-2160	401	3	]	]	PUNCT
eurjchem-2160	401	4	.	.	PUNCT
eurjchem-2160	401	5	francl	francl	NOUN
eurjchem-2160	401	6	,	,	PUNCT
eurjchem-2160	401	7	m.	m.	NOUN
eurjchem-2160	401	8	m.	m.	NOUN
eurjchem-2160	401	9	;	;	PUNCT
eurjchem-2160	401	10	hout	hout	PROPN
eurjchem-2160	401	11	,	,	PUNCT
eurjchem-2160	401	12	r.	r.	PROPN
eurjchem-2160	401	13	f.	f.	PROPN
eurjchem-2160	401	14	,	,	PUNCT
eurjchem-2160	401	15	jr	jr	PROPN
eurjchem-2160	401	16	;	;	PUNCT
eurjchem-2160	401	17	hehre	hehre	PROPN
eurjchem-2160	401	18	,	,	PUNCT
eurjchem-2160	401	19	w.	w.	PROPN
eurjchem-2160	401	20	j.	j.	PROPN
eurjchem-2160	401	21	j.	j.	PROPN
eurjchem-2160	401	22	am	am	PROPN
eurjchem-2160	401	23	.	.	PUNCT
eurjchem-2160	402	1	chem	chem	PROPN
eurjchem-2160	402	2	.	.	PUNCT
eurjchem-2160	403	1	soc	soc	PROPN
eurjchem-2160	403	2	.	.	PUNCT
eurjchem-2160	404	1	1984	1984	NUM
eurjchem-2160	404	2	,	,	PUNCT
eurjchem-2160	404	3	106	106	NUM
eurjchem-2160	404	4	(	(	PUNCT
eurjchem-2160	404	5	3	3	NUM
eurjchem-2160	404	6	)	)	PUNCT
eurjchem-2160	404	7	,	,	PUNCT
eurjchem-2160	404	8	563–570	563–570	NUM
eurjchem-2160	404	9	.	.	PUNCT
eurjchem-2160	405	1	[	[	X
eurjchem-2160	405	2	42	42	NUM
eurjchem-2160	405	3	]	]	PUNCT
eurjchem-2160	405	4	.	.	PUNCT
eurjchem-2160	406	1	arteca	arteca	PROPN
eurjchem-2160	406	2	,	,	PUNCT
eurjchem-2160	406	3	g.	g.	PROPN
eurjchem-2160	406	4	a.	a.	PROPN
eurjchem-2160	406	5	;	;	PUNCT
eurjchem-2160	406	6	jammal	jammal	ADJ
eurjchem-2160	406	7	,	,	PUNCT
eurjchem-2160	406	8	v.	v.	PROPN
eurjchem-2160	406	9	b.	b.	PROPN
eurjchem-2160	406	10	;	;	PUNCT
eurjchem-2160	406	11	mezey	mezey	ADV
eurjchem-2160	406	12	,	,	PUNCT
eurjchem-2160	406	13	p.	p.	NOUN
eurjchem-2160	406	14	g.	g.	PROPN
eurjchem-2160	406	15	;	;	PUNCT
eurjchem-2160	406	16	yadav	yadav	PROPN
eurjchem-2160	406	17	,	,	PUNCT
eurjchem-2160	406	18	j.	j.	PROPN
eurjchem-2160	406	19	s.	s.	PROPN
eurjchem-2160	406	20	;	;	PUNCT
eurjchem-2160	406	21	hermsmeier	hermsmeier	ADV
eurjchem-2160	406	22	,	,	PUNCT
eurjchem-2160	406	23	m.	m.	NOUN
eurjchem-2160	406	24	a.	a.	PROPN
eurjchem-2160	406	25	;	;	PUNCT
eurjchem-2160	406	26	gund	gund	PROPN
eurjchem-2160	406	27	,	,	PUNCT
eurjchem-2160	406	28	t.	t.	PROPN
eurjchem-2160	406	29	m.	m.	PROPN
eurjchem-2160	406	30	j.	j.	PROPN
eurjchem-2160	406	31	mol	mol	PROPN
eurjchem-2160	406	32	.	.	PROPN
eurjchem-2160	406	33	graph	graph	NOUN
eurjchem-2160	406	34	.	.	PUNCT
eurjchem-2160	406	35	1988	1988	NUM
eurjchem-2160	406	36	,	,	PUNCT
eurjchem-2160	406	37	6	6	NUM
eurjchem-2160	406	38	(	(	PUNCT
eurjchem-2160	406	39	1	1	NUM
eurjchem-2160	406	40	)	)	PUNCT
eurjchem-2160	406	41	,	,	PUNCT
eurjchem-2160	406	42	45–53	45–53	NUM
eurjchem-2160	406	43	.	.	PUNCT
eurjchem-2160	407	1	[	[	X
eurjchem-2160	407	2	43	43	NUM
eurjchem-2160	407	3	]	]	PUNCT
eurjchem-2160	407	4	.	.	PUNCT
eurjchem-2160	408	1	dunitz	dunitz	PROPN
eurjchem-2160	408	2	,	,	PUNCT
eurjchem-2160	408	3	j.	j.	PROPN
eurjchem-2160	408	4	d.	d.	PROPN
eurjchem-2160	408	5	;	;	PUNCT
eurjchem-2160	408	6	filippini	filippini	PROPN
eurjchem-2160	408	7	,	,	PUNCT
eurjchem-2160	408	8	g.	g.	PROPN
eurjchem-2160	408	9	;	;	PUNCT
eurjchem-2160	408	10	gavezzotti	gavezzotti	NOUN
eurjchem-2160	408	11	,	,	PUNCT
eurjchem-2160	408	12	a.	a.	NOUN
eurjchem-2160	408	13	tetrahedron	tetrahedron	NOUN
eurjchem-2160	408	14	2000	2000	NUM
eurjchem-2160	408	15	,	,	PUNCT
eurjchem-2160	408	16	56	56	NUM
eurjchem-2160	408	17	(	(	PUNCT
eurjchem-2160	408	18	36	36	NUM
eurjchem-2160	408	19	)	)	PUNCT
eurjchem-2160	408	20	,	,	PUNCT
eurjchem-2160	408	21	6595–6601	6595–6601	NUM
eurjchem-2160	408	22	.	.	PUNCT
eurjchem-2160	409	1	[	[	X
eurjchem-2160	409	2	44	44	NUM
eurjchem-2160	409	3	]	]	PUNCT
eurjchem-2160	409	4	.	.	PUNCT
eurjchem-2160	410	1	bondi	bondi	PROPN
eurjchem-2160	410	2	,	,	PUNCT
eurjchem-2160	410	3	a.	a.	PROPN
eurjchem-2160	410	4	van	van	PROPN
eurjchem-2160	410	5	der	der	NOUN
eurjchem-2160	410	6	waals	waal	NOUN
eurjchem-2160	410	7	volumes	volume	NOUN
eurjchem-2160	410	8	and	and	CCONJ
eurjchem-2160	410	9	radii	radii	VERB
eurjchem-2160	410	10	.	.	PUNCT
eurjchem-2160	411	1	j.	j.	PROPN
eurjchem-2160	411	2	phys	phys	PROPN
eurjchem-2160	411	3	.	.	PUNCT
eurjchem-2160	412	1	chem	chem	PROPN
eurjchem-2160	412	2	.	.	PUNCT
eurjchem-2160	413	1	1964	1964	NUM
eurjchem-2160	413	2	,	,	PUNCT
eurjchem-2160	413	3	68	68	NUM
eurjchem-2160	413	4	(	(	PUNCT
eurjchem-2160	413	5	3	3	NUM
eurjchem-2160	413	6	)	)	PUNCT
eurjchem-2160	413	7	,	,	PUNCT
eurjchem-2160	413	8	441–451	441–451	NUM
eurjchem-2160	413	9	.	.	PUNCT
eurjchem-2160	414	1	[	[	X
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eurjchem-2160	414	3	]	]	PUNCT
eurjchem-2160	414	4	.	.	PUNCT
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eurjchem-2160	415	2	,	,	PUNCT
eurjchem-2160	415	3	r.	r.	PROPN
eurjchem-2160	415	4	;	;	PUNCT
eurjchem-2160	415	5	nirmala	nirmala	PROPN
eurjchem-2160	415	6	,	,	PUNCT
eurjchem-2160	415	7	w.	w.	PROPN
eurjchem-2160	415	8	;	;	PUNCT
eurjchem-2160	415	9	sagadevan	sagadevan	VERB
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eurjchem-2160	416	5	balu	balu	PROPN
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eurjchem-2160	416	7	r.	r.	PROPN
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eurjchem-2160	416	10	,	,	PUNCT
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eurjchem-2160	416	16	.	.	PUNCT
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eurjchem-2160	416	18	,	,	PUNCT
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eurjchem-2160	416	20	(	(	PUNCT
eurjchem-2160	416	21	130449	130449	NUM
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eurjchem-2160	416	25	.	.	PUNCT
eurjchem-2160	417	1	[	[	X
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eurjchem-2160	417	3	]	]	PUNCT
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eurjchem-2160	418	2	,	,	PUNCT
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eurjchem-2160	418	6	,	,	PUNCT
eurjchem-2160	418	7	b.	b.	PROPN
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eurjchem-2160	418	10	,	,	PUNCT
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eurjchem-2160	418	15	s.	s.	PROPN
eurjchem-2160	418	16	;	;	PUNCT
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eurjchem-2160	418	30	,	,	PUNCT
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eurjchem-2160	418	37	.	.	PUNCT
eurjchem-2160	419	1	2021	2021	NUM
eurjchem-2160	419	2	,	,	PUNCT
eurjchem-2160	419	3	1236	1236	NUM
eurjchem-2160	419	4	(	(	PUNCT
eurjchem-2160	419	5	130228	130228	NUM
eurjchem-2160	419	6	)	)	PUNCT
eurjchem-2160	419	7	,	,	PUNCT
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eurjchem-2160	420	2	©	©	PROPN
eurjchem-2160	420	3	2021	2021	NUM
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eurjchem-2160	420	5	authors	author	NOUN
eurjchem-2160	420	6	.	.	PUNCT
eurjchem-2160	421	1	this	this	DET
eurjchem-2160	421	2	work	work	NOUN
eurjchem-2160	421	3	is	be	AUX
eurjchem-2160	421	4	published	publish	VERB
eurjchem-2160	421	5	and	and	CCONJ
eurjchem-2160	421	6	licensed	license	VERB
eurjchem-2160	421	7	by	by	ADP
eurjchem-2160	421	8	atlanta	atlanta	PROPN
eurjchem-2160	421	9	publishing	publishing	PROPN
eurjchem-2160	421	10	house	house	PROPN
eurjchem-2160	421	11	llc	llc	PROPN
eurjchem-2160	421	12	,	,	PUNCT
eurjchem-2160	421	13	atlanta	atlanta	PROPN
eurjchem-2160	421	14	,	,	PUNCT
eurjchem-2160	421	15	ga	ga	PROPN
eurjchem-2160	421	16	,	,	PUNCT
eurjchem-2160	421	17	usa	usa	PROPN
eurjchem-2160	421	18	.	.	PUNCT
eurjchem-2160	422	1	the	the	DET
eurjchem-2160	422	2	full	full	ADJ
eurjchem-2160	422	3	terms	term	NOUN
eurjchem-2160	422	4	of	of	ADP
eurjchem-2160	422	5	this	this	DET
eurjchem-2160	422	6	license	license	NOUN
eurjchem-2160	422	7	are	be	AUX
eurjchem-2160	422	8	available	available	ADJ
eurjchem-2160	422	9	at	at	ADP
eurjchem-2160	422	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2160	422	11	and	and	CCONJ
eurjchem-2160	422	12	incorporate	incorporate	VERB
eurjchem-2160	422	13	the	the	DET
eurjchem-2160	422	14	creative	creative	ADJ
eurjchem-2160	422	15	commons	common	NOUN
eurjchem-2160	422	16	attribution	attribution	NOUN
eurjchem-2160	422	17	-	-	PUNCT
eurjchem-2160	422	18	non	non	ADJ
eurjchem-2160	422	19	commercial	commercial	NOUN
eurjchem-2160	422	20	(	(	PUNCT
eurjchem-2160	422	21	cc	cc	NOUN
eurjchem-2160	422	22	by	by	ADP
eurjchem-2160	422	23	nc	nc	PROPN
eurjchem-2160	422	24	)	)	PUNCT
eurjchem-2160	422	25	(	(	PUNCT
eurjchem-2160	422	26	international	international	ADJ
eurjchem-2160	422	27	,	,	PUNCT
eurjchem-2160	422	28	v4.0	v4.0	NOUN
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eurjchem-2160	422	31	(	(	PUNCT
eurjchem-2160	422	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2160	422	33	)	)	PUNCT
eurjchem-2160	422	34	.	.	PUNCT
eurjchem-2160	423	1	by	by	ADP
eurjchem-2160	423	2	accessing	access	VERB
eurjchem-2160	423	3	the	the	DET
eurjchem-2160	423	4	work	work	NOUN
eurjchem-2160	423	5	,	,	PUNCT
eurjchem-2160	423	6	you	you	PRON
eurjchem-2160	423	7	hereby	hereby	ADV
eurjchem-2160	423	8	accept	accept	VERB
eurjchem-2160	423	9	the	the	DET
eurjchem-2160	423	10	terms	term	NOUN
eurjchem-2160	423	11	.	.	PUNCT
eurjchem-2160	424	1	this	this	PRON
eurjchem-2160	424	2	is	be	AUX
eurjchem-2160	424	3	an	an	DET
eurjchem-2160	424	4	open	open	ADJ
eurjchem-2160	424	5	access	access	NOUN
eurjchem-2160	424	6	article	article	NOUN
eurjchem-2160	424	7	distributed	distribute	VERB
eurjchem-2160	424	8	under	under	ADP
eurjchem-2160	424	9	the	the	DET
eurjchem-2160	424	10	terms	term	NOUN
eurjchem-2160	424	11	and	and	CCONJ
eurjchem-2160	424	12	conditions	condition	NOUN
eurjchem-2160	424	13	of	of	ADP
eurjchem-2160	424	14	the	the	DET
eurjchem-2160	424	15	cc	cc	PROPN
eurjchem-2160	424	16	by	by	ADP
eurjchem-2160	424	17	nc	nc	PROPN
eurjchem-2160	424	18	license	license	PROPN
eurjchem-2160	424	19	,	,	PUNCT
eurjchem-2160	424	20	which	which	PRON
eurjchem-2160	424	21	permits	permit	VERB
eurjchem-2160	424	22	unrestricted	unrestricted	ADJ
eurjchem-2160	424	23	non	non	ADJ
eurjchem-2160	424	24	-	-	ADJ
eurjchem-2160	424	25	commercial	commercial	ADJ
eurjchem-2160	424	26	use	use	NOUN
eurjchem-2160	424	27	,	,	PUNCT
eurjchem-2160	424	28	distribution	distribution	NOUN
eurjchem-2160	424	29	,	,	PUNCT
eurjchem-2160	424	30	and	and	CCONJ
eurjchem-2160	424	31	reproduction	reproduction	NOUN
eurjchem-2160	424	32	in	in	ADP
eurjchem-2160	424	33	any	any	DET
eurjchem-2160	424	34	medium	medium	NOUN
eurjchem-2160	424	35	,	,	PUNCT
eurjchem-2160	424	36	provided	provide	VERB
eurjchem-2160	424	37	the	the	DET
eurjchem-2160	424	38	original	original	ADJ
eurjchem-2160	424	39	work	work	NOUN
eurjchem-2160	424	40	is	be	AUX
eurjchem-2160	424	41	properly	properly	ADV
eurjchem-2160	424	42	cited	cite	VERB
eurjchem-2160	424	43	without	without	ADP
eurjchem-2160	424	44	any	any	DET
eurjchem-2160	424	45	further	further	ADJ
eurjchem-2160	424	46	permission	permission	NOUN
eurjchem-2160	424	47	from	from	ADP
eurjchem-2160	424	48	atlanta	atlanta	PROPN
eurjchem-2160	424	49	publishing	publishing	PROPN
eurjchem-2160	424	50	house	house	PROPN
eurjchem-2160	424	51	llc	llc	PROPN
eurjchem-2160	424	52	(	(	PUNCT
eurjchem-2160	424	53	european	european	PROPN
eurjchem-2160	424	54	journal	journal	PROPN
eurjchem-2160	424	55	of	of	ADP
eurjchem-2160	424	56	chemistry	chemistry	NOUN
eurjchem-2160	424	57	)	)	PUNCT
eurjchem-2160	424	58	.	.	PUNCT
eurjchem-2160	425	1	no	no	DET
eurjchem-2160	425	2	use	use	NOUN
eurjchem-2160	425	3	,	,	PUNCT
eurjchem-2160	425	4	distribution	distribution	NOUN
eurjchem-2160	425	5	or	or	CCONJ
eurjchem-2160	425	6	reproduction	reproduction	NOUN
eurjchem-2160	425	7	is	be	AUX
eurjchem-2160	425	8	permitted	permit	VERB
eurjchem-2160	425	9	which	which	PRON
eurjchem-2160	425	10	does	do	AUX
eurjchem-2160	425	11	not	not	PART
eurjchem-2160	425	12	comply	comply	VERB
eurjchem-2160	425	13	with	with	ADP
eurjchem-2160	425	14	these	these	DET
eurjchem-2160	425	15	terms	term	NOUN
eurjchem-2160	425	16	.	.	PUNCT
eurjchem-2160	426	1	permissions	permission	NOUN
eurjchem-2160	426	2	for	for	ADP
eurjchem-2160	426	3	commercial	commercial	ADJ
eurjchem-2160	426	4	use	use	NOUN
eurjchem-2160	426	5	of	of	ADP
eurjchem-2160	426	6	this	this	DET
eurjchem-2160	426	7	work	work	NOUN
eurjchem-2160	426	8	beyond	beyond	ADP
eurjchem-2160	426	9	the	the	DET
eurjchem-2160	426	10	scope	scope	NOUN
eurjchem-2160	426	11	of	of	ADP
eurjchem-2160	426	12	the	the	DET
eurjchem-2160	426	13	license	license	NOUN
eurjchem-2160	426	14	(	(	PUNCT
eurjchem-2160	426	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2160	426	16	)	)	PUNCT
eurjchem-2160	426	17	are	be	AUX
eurjchem-2160	426	18	administered	administer	VERB
eurjchem-2160	426	19	by	by	ADP
eurjchem-2160	426	20	atlanta	atlanta	PROPN
eurjchem-2160	426	21	publishing	publishing	PROPN
eurjchem-2160	426	22	house	house	PROPN
eurjchem-2160	426	23	llc	llc	PROPN
eurjchem-2160	426	24	(	(	PUNCT
eurjchem-2160	426	25	european	european	PROPN
eurjchem-2160	426	26	journal	journal	PROPN
eurjchem-2160	426	27	of	of	ADP
eurjchem-2160	426	28	chemistry	chemistry	NOUN
eurjchem-2160	426	29	)	)	PUNCT
eurjchem-2160	426	30	.	.	PUNCT
eurjchem-2160	427	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2160	427	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2160	427	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2160	427	4	1	1	NUM
eurjchem-2160	427	5	.	.	PUNCT
eurjchem-2160	427	6	introduction	introduction	NOUN
eurjchem-2160	427	7	2	2	NUM
eurjchem-2160	427	8	.	.	PUNCT
eurjchem-2160	427	9	experimental	experimental	ADJ
eurjchem-2160	427	10	2.1	2.1	NUM
eurjchem-2160	427	11	.	.	PUNCT
eurjchem-2160	427	12	materials	material	NOUN
eurjchem-2160	427	13	2.2	2.2	NUM
eurjchem-2160	427	14	.	.	PUNCT
eurjchem-2160	427	15	synthesis	synthesis	NOUN
eurjchem-2160	427	16	2.2.1	2.2.1	NUM
eurjchem-2160	427	17	.	.	PUNCT
eurjchem-2160	427	18	synthesis	synthesis	NOUN
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eurjchem-2160	427	25	(	(	PUNCT
eurjchem-2160	427	26	2	2	NUM
eurjchem-2160	427	27	)	)	PUNCT
eurjchem-2160	427	28	2.2.2	2.2.2	NUM
eurjchem-2160	427	29	.	.	PUNCT
eurjchem-2160	427	30	synthesis	synthesis	NOUN
eurjchem-2160	427	31	of	of	ADP
eurjchem-2160	427	32	2	2	NUM
eurjchem-2160	427	33	-	-	PUNCT
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eurjchem-2160	427	35	-	-	PUNCT
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eurjchem-2160	427	37	(	(	PUNCT
eurjchem-2160	427	38	3	3	NUM
eurjchem-2160	427	39	)	)	PUNCT
eurjchem-2160	427	40	2.2.3	2.2.3	NUM
eurjchem-2160	427	41	.	.	PUNCT
eurjchem-2160	428	1	synthesis	synthesis	NOUN
eurjchem-2160	428	2	of	of	ADP
eurjchem-2160	428	3	2	2	NUM
eurjchem-2160	428	4	-	-	PUNCT
eurjchem-2160	428	5	phenyl-4-(prop-2	phenyl-4-(prop-2	ADJ
eurjchem-2160	428	6	-	-	PUNCT
eurjchem-2160	428	7	ynyl)-2h-1,2,4	ynyl)-2h-1,2,4	NOUN
eurjchem-2160	428	8	-	-	PUNCT
eurjchem-2160	428	9	triazol-3(4h)-one	triazol-3(4h)-one	NOUN
eurjchem-2160	428	10	(	(	PUNCT
eurjchem-2160	428	11	2ppt	2ppt	NUM
eurjchem-2160	428	12	)	)	PUNCT
eurjchem-2160	428	13	2.3	2.3	NUM
eurjchem-2160	428	14	.	.	PUNCT
eurjchem-2160	429	1	x	x	X
eurjchem-2160	429	2	-	-	PUNCT
eurjchem-2160	429	3	ray	ray	NOUN
eurjchem-2160	429	4	data	datum	NOUN
eurjchem-2160	429	5	collection	collection	NOUN
eurjchem-2160	429	6	and	and	CCONJ
eurjchem-2160	429	7	refinement	refinement	NOUN
eurjchem-2160	429	8	2.4	2.4	NUM
eurjchem-2160	429	9	.	.	PUNCT
eurjchem-2160	430	1	computational	computational	ADJ
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eurjchem-2160	430	3	2.5	2.5	NUM
eurjchem-2160	430	4	.	.	PUNCT
eurjchem-2160	431	1	hirshfeld	hirshfeld	PROPN
eurjchem-2160	431	2	surface	surface	NOUN
eurjchem-2160	431	3	analysis	analysis	NOUN
eurjchem-2160	431	4	3	3	NUM
eurjchem-2160	431	5	.	.	NOUN
eurjchem-2160	431	6	results	result	NOUN
eurjchem-2160	431	7	and	and	CCONJ
eurjchem-2160	431	8	discussion	discussion	NOUN
eurjchem-2160	431	9	3.1	3.1	NUM
eurjchem-2160	431	10	.	.	PUNCT
eurjchem-2160	432	1	molecular	molecular	ADJ
eurjchem-2160	432	2	geometry	geometry	NOUN
eurjchem-2160	432	3	3.2	3.2	NUM
eurjchem-2160	432	4	.	.	PUNCT
eurjchem-2160	433	1	hirshfeld	hirshfeld	PROPN
eurjchem-2160	433	2	surface	surface	PROPN
eurjchem-2160	433	3	analyses	analyse	VERB
eurjchem-2160	433	4	3.3	3.3	NUM
eurjchem-2160	433	5	.	.	PUNCT
eurjchem-2160	434	1	molecular	molecular	ADJ
eurjchem-2160	434	2	electrostatic	electrostatic	ADJ
eurjchem-2160	434	3	potential	potential	ADJ
eurjchem-2160	434	4	map	map	NOUN
eurjchem-2160	434	5	3.4	3.4	NUM
eurjchem-2160	434	6	.	.	PUNCT
eurjchem-2160	435	1	vibrational	vibrational	ADJ
eurjchem-2160	435	2	spectroscopy	spectroscopy	VERB
eurjchem-2160	435	3	3.5	3.5	NUM
eurjchem-2160	435	4	.	.	PUNCT
eurjchem-2160	436	1	nmr	nmr	NOUN
eurjchem-2160	436	2	spectroscopy	spectroscopy	VERB
eurjchem-2160	436	3	3.6	3.6	NUM
eurjchem-2160	436	4	.	.	PUNCT
eurjchem-2160	437	1	frontier	frontier	NOUN
eurjchem-2160	437	2	molecular	molecular	ADJ
eurjchem-2160	437	3	orbital	orbital	ADJ
eurjchem-2160	437	4	analysis	analysis	NOUN
eurjchem-2160	437	5	3.7	3.7	NUM
eurjchem-2160	437	6	.	.	PUNCT
eurjchem-2160	438	1	structural	structural	ADJ
eurjchem-2160	438	2	correlation	correlation	NOUN
eurjchem-2160	438	3	of	of	ADP
eurjchem-2160	438	4	2ppt	2ppt	NUM
eurjchem-2160	438	5	by	by	ADP
eurjchem-2160	438	6	dft	dft	PROPN
eurjchem-2160	438	7	and	and	CCONJ
eurjchem-2160	438	8	xrd	xrd	NOUN
eurjchem-2160	438	9	studies	study	NOUN
eurjchem-2160	438	10	4	4	NUM
eurjchem-2160	438	11	.	.	PUNCT
eurjchem-2160	439	1	conclusions	conclusion	NOUN
eurjchem-2160	439	2	acknowledgements	acknowledgement	NOUN
eurjchem-2160	439	3	supporting	support	VERB
eurjchem-2160	439	4	information	information	NOUN
eurjchem-2160	439	5	disclosure	disclosure	NOUN
eurjchem-2160	439	6	statement	statement	NOUN
eurjchem-2160	439	7	credit	credit	NOUN
eurjchem-2160	439	8	authorship	authorship	NOUN
eurjchem-2160	439	9	contribution	contribution	NOUN
eurjchem-2160	439	10	statement	statement	NOUN
eurjchem-2160	439	11	orcid	orcid	PROPN
eurjchem-2160	439	12	references	reference	NOUN
eurjchem-2160	439	13	printfield10	printfield10	NOUN
eurjchem-2160	439	14	:	:	PUNCT
eurjchem-2160	439	15	printfield11	printfield11	NOUN
eurjchem-2160	439	16	:	:	PUNCT
eurjchem-2160	439	17	printfield12	printfield12	PROPN
eurjchem-2160	439	18	:	:	PUNCT
eurjchem-2160	439	19	printfield13	printfield13	VERB
eurjchem-2160	439	20	:	:	PUNCT
eurjchem-2160	439	21	printfield14	printfield14	NOUN
eurjchem-2160	439	22	:	:	PUNCT
eurjchem-2160	439	23	printfield15	printfield15	NOUN
eurjchem-2160	439	24	:	:	PUNCT
eurjchem-2160	439	25	printfield16	printfield16	ADJ
eurjchem-2160	439	26	:	:	PUNCT
eurjchem-2160	439	27	printfield17	printfield17	NOUN
eurjchem-2160	439	28	:	:	PUNCT
eurjchem-2160	439	29	printfield18	printfield18	NOUN
eurjchem-2160	439	30	:	:	PUNCT
eurjchem-2160	439	31	printfield19	printfield19	NOUN
eurjchem-2160	439	32	:	:	PUNCT
eurjchem-2160	439	33	printfield20	printfield20	PROPN
eurjchem-2160	439	34	:	:	PUNCT
eurjchem-2160	439	35	printfield21	printfield21	ADJ
eurjchem-2160	439	36	:	:	PUNCT
eurjchem-2160	439	37	printfield22	printfield22	NOUN
eurjchem-2160	439	38	:	:	PUNCT
eurjchem-2160	439	39	printfield23	printfield23	NOUN
eurjchem-2160	439	40	:	:	PUNCT
eurjchem-2160	439	41	printfield24	printfield24	NOUN
eurjchem-2160	439	42	:	:	PUNCT
eurjchem-2160	439	43	printfield25	printfield25	NOUN
eurjchem-2160	439	44	:	:	PUNCT
eurjchem-2160	439	45	printfield26	printfield26	ADJ
eurjchem-2160	439	46	:	:	PUNCT
eurjchem-2160	439	47	printfield27	printfield27	NOUN
eurjchem-2160	439	48	:	:	PUNCT
eurjchem-2160	439	49	printfield28	printfield28	NOUN
eurjchem-2160	439	50	:	:	PUNCT
eurjchem-2160	439	51	printfield29	printfield29	ADV
eurjchem-2160	439	52	:	:	PUNCT