id	sid	tid	token	lemma	pos
eurjchem-1844	1	1	detailed	detailed	ADJ
eurjchem-1844	1	2	analytical	analytical	ADJ
eurjchem-1844	1	3	studies	study	NOUN
eurjchem-1844	1	4	of	of	ADP
eurjchem-1844	1	5	1,2,4	1,2,4	NUM
eurjchem-1844	1	6	-	-	PUNCT
eurjchem-1844	1	7	triazole	triazole	NOUN
eurjchem-1844	1	8	derivatized	derivatize	VERB
eurjchem-1844	1	9	quinoline	quinoline	ADJ
eurjchem-1844	1	10	european	european	PROPN
eurjchem-1844	1	11	journal	journal	PROPN
eurjchem-1844	1	12	of	of	ADP
eurjchem-1844	1	13	chemistry	chemistry	NOUN
eurjchem-1844	1	14	10	10	NUM
eurjchem-1844	1	15	(	(	PUNCT
eurjchem-1844	1	16	4	4	NUM
eurjchem-1844	1	17	)	)	PUNCT
eurjchem-1844	1	18	(	(	PUNCT
eurjchem-1844	1	19	2019	2019	NUM
eurjchem-1844	1	20	)	)	PUNCT
eurjchem-1844	1	21	281	281	NUM
eurjchem-1844	1	22	-	-	SYM
eurjchem-1844	1	23	294	294	NUM
eurjchem-1844	1	24	european	european	ADJ
eurjchem-1844	1	25	journal	journal	PROPN
eurjchem-1844	1	26	of	of	ADP
eurjchem-1844	1	27	chemistry	chemistry	NOUN
eurjchem-1844	1	28	view	view	NOUN
eurjchem-1844	1	29	journal	journal	PROPN
eurjchem-1844	1	30	online	online	PROPN
eurjchem-1844	1	31	view	view	NOUN
eurjchem-1844	1	32	article	article	NOUN
eurjchem-1844	1	33	online	online	VERB
eurjchem-1844	1	34	detailed	detailed	ADJ
eurjchem-1844	1	35	analytical	analytical	ADJ
eurjchem-1844	1	36	studies	study	NOUN
eurjchem-1844	1	37	of	of	ADP
eurjchem-1844	1	38	1,2,4	1,2,4	NUM
eurjchem-1844	1	39	-	-	PUNCT
eurjchem-1844	1	40	triazole	triazole	NOUN
eurjchem-1844	1	41	derivatized	derivatize	VERB
eurjchem-1844	1	42	quinoline	quinoline	PROPN
eurjchem-1844	1	43	shilpa	shilpa	PROPN
eurjchem-1844	1	44	mallappa	mallappa	PROPN
eurjchem-1844	1	45	somagond	somagond	PROPN
eurjchem-1844	1	46	1	1	NUM
eurjchem-1844	1	47	,	,	PUNCT
eurjchem-1844	1	48	manjunath	manjunath	PROPN
eurjchem-1844	1	49	ningappa	ningappa	PROPN
eurjchem-1844	1	50	wari	wari	PROPN
eurjchem-1844	1	51	2	2	NUM
eurjchem-1844	1	52	,	,	PUNCT
eurjchem-1844	1	53	saba	saba	PROPN
eurjchem-1844	1	54	kauser	kauser	PROPN
eurjchem-1844	1	55	jaweed	jaweed	PROPN
eurjchem-1844	1	56	shaikh	shaikh	PROPN
eurjchem-1844	1	57	1	1	NUM
eurjchem-1844	1	58	,	,	PUNCT
eurjchem-1844	1	59	sanjeev	sanjeev	PROPN
eurjchem-1844	1	60	ramchandra	ramchandra	PROPN
eurjchem-1844	1	61	inamdar	inamdar	PROPN
eurjchem-1844	1	62	2	2	NUM
eurjchem-1844	1	63	,	,	PUNCT
eurjchem-1844	1	64	madan	madan	PROPN
eurjchem-1844	1	65	kumar	kumar	PROPN
eurjchem-1844	1	66	shankar	shankar	PROPN
eurjchem-1844	1	67	3	3	NUM
eurjchem-1844	1	68	,	,	PUNCT
eurjchem-1844	1	69	dasappa	dasappa	PROPN
eurjchem-1844	1	70	jagadeesh	jagadeesh	PROPN
eurjchem-1844	1	71	prasad	prasad	PROPN
eurjchem-1844	1	72	4	4	NUM
eurjchem-1844	1	73	and	and	CCONJ
eurjchem-1844	1	74	ravindra	ravindra	PROPN
eurjchem-1844	1	75	ramappa	ramappa	PROPN
eurjchem-1844	1	76	kamble	kamble	ADJ
eurjchem-1844	1	77	1	1	NUM
eurjchem-1844	1	78	,	,	PUNCT
eurjchem-1844	1	79	*	*	PROPN
eurjchem-1844	1	80	1	1	NUM
eurjchem-1844	1	81	department	department	NOUN
eurjchem-1844	1	82	of	of	ADP
eurjchem-1844	1	83	chemistry	chemistry	NOUN
eurjchem-1844	1	84	,	,	PUNCT
eurjchem-1844	1	85	karnatak	karnatak	PROPN
eurjchem-1844	1	86	university	university	PROPN
eurjchem-1844	1	87	,	,	PUNCT
eurjchem-1844	1	88	dharwad	dharwad	NOUN
eurjchem-1844	1	89	,	,	PUNCT
eurjchem-1844	1	90	karnataka	karnataka	NOUN
eurjchem-1844	1	91	580003	580003	NUM
eurjchem-1844	1	92	,	,	PUNCT
eurjchem-1844	1	93	india	india	PROPN
eurjchem-1844	1	94	shilpasomagond@gmail.com	shilpasomagond@gmail.com	PROPN
eurjchem-1844	2	1	(	(	PUNCT
eurjchem-1844	2	2	s.m.s	s.m.s	NOUN
eurjchem-1844	2	3	.	.	PUNCT
eurjchem-1844	2	4	)	)	PUNCT
eurjchem-1844	2	5	,	,	PUNCT
eurjchem-1844	2	6	saba9805@gmail.com	saba9805@gmail.com	X
eurjchem-1844	3	1	(	(	PUNCT
eurjchem-1844	3	2	s.k.j.s	s.k.j.s	PROPN
eurjchem-1844	3	3	.	.	PROPN
eurjchem-1844	3	4	)	)	PUNCT
eurjchem-1844	3	5	,	,	PUNCT
eurjchem-1844	3	6	kamchem9@gmail.com	kamchem9@gmail.com	X
eurjchem-1844	3	7	(	(	PUNCT
eurjchem-1844	3	8	r.r.k	r.r.k	PROPN
eurjchem-1844	3	9	.	.	PUNCT
eurjchem-1844	3	10	)	)	PUNCT
eurjchem-1844	4	1	2	2	NUM
eurjchem-1844	4	2	department	department	NOUN
eurjchem-1844	4	3	of	of	ADP
eurjchem-1844	4	4	physics	physics	PROPN
eurjchem-1844	4	5	,	,	PUNCT
eurjchem-1844	4	6	karnatak	karnatak	PROPN
eurjchem-1844	4	7	university	university	NOUN
eurjchem-1844	4	8	dharwad	dharwad	NOUN
eurjchem-1844	4	9	,	,	PUNCT
eurjchem-1844	4	10	karnataka	karnataka	NOUN
eurjchem-1844	4	11	580003	580003	NUM
eurjchem-1844	4	12	,	,	PUNCT
eurjchem-1844	4	13	india	india	PROPN
eurjchem-1844	4	14	sm5wari@gmail.com	sm5wari@gmail.com	PROPN
eurjchem-1844	4	15	(	(	PUNCT
eurjchem-1844	4	16	m.n.w	m.n.w	NOUN
eurjchem-1844	4	17	.	.	PUNCT
eurjchem-1844	4	18	)	)	PUNCT
eurjchem-1844	4	19	,	,	PUNCT
eurjchem-1844	4	20	him_lax3@yahoo.com	him_lax3@yahoo.com	X
eurjchem-1844	4	21	(	(	PUNCT
eurjchem-1844	4	22	s.r.i	s.r.i	NOUN
eurjchem-1844	4	23	.	.	PUNCT
eurjchem-1844	4	24	)	)	PUNCT
eurjchem-1844	5	1	3	3	NUM
eurjchem-1844	5	2	department	department	NOUN
eurjchem-1844	5	3	of	of	ADP
eurjchem-1844	5	4	science	science	NOUN
eurjchem-1844	5	5	and	and	CCONJ
eurjchem-1844	5	6	technology	technology	NOUN
eurjchem-1844	5	7	,	,	PUNCT
eurjchem-1844	5	8	purse	purse	NOUN
eurjchem-1844	5	9	laboratory	laboratory	NOUN
eurjchem-1844	5	10	,	,	PUNCT
eurjchem-1844	5	11	mangalore	mangalore	PROPN
eurjchem-1844	5	12	university	university	PROPN
eurjchem-1844	5	13	,	,	PUNCT
eurjchem-1844	5	14	mangalagangothri	mangalagangothri	PROPN
eurjchem-1844	5	15	,	,	PUNCT
eurjchem-1844	5	16	karnataka	karnataka	PROPN
eurjchem-1844	5	17	574199	574199	NUM
eurjchem-1844	5	18	,	,	PUNCT
eurjchem-1844	5	19	india	india	PROPN
eurjchem-1844	5	20	madan.mx@gmail.com	madan.mx@gmail.com	PROPN
eurjchem-1844	5	21	(	(	PUNCT
eurjchem-1844	5	22	m.k.s	m.k.s	NOUN
eurjchem-1844	5	23	.	.	PUNCT
eurjchem-1844	5	24	)	)	PUNCT
eurjchem-1844	6	1	4	4	NUM
eurjchem-1844	6	2	department	department	NOUN
eurjchem-1844	6	3	of	of	ADP
eurjchem-1844	6	4	chemistry	chemistry	NOUN
eurjchem-1844	6	5	,	,	PUNCT
eurjchem-1844	6	6	mangalore	mangalore	PROPN
eurjchem-1844	6	7	university	university	PROPN
eurjchem-1844	6	8	,	,	PUNCT
eurjchem-1844	6	9	konaje	konaje	NOUN
eurjchem-1844	6	10	,	,	PUNCT
eurjchem-1844	6	11	mangalore	mangalore	PROPN
eurjchem-1844	6	12	,	,	PUNCT
eurjchem-1844	6	13	karnataka	karnataka	PROPN
eurjchem-1844	6	14	574199	574199	NUM
eurjchem-1844	6	15	,	,	PUNCT
eurjchem-1844	6	16	india	india	PROPN
eurjchem-1844	6	17	jprasad2003@gmail.com	jprasad2003@gmail.com	PROPN
eurjchem-1844	6	18	(	(	PUNCT
eurjchem-1844	6	19	d.j.p	d.j.p	NOUN
eurjchem-1844	6	20	.	.	PUNCT
eurjchem-1844	6	21	)	)	PUNCT
eurjchem-1844	7	1	*	*	PUNCT
eurjchem-1844	7	2	corresponding	correspond	VERB
eurjchem-1844	7	3	author	author	NOUN
eurjchem-1844	7	4	at	at	ADP
eurjchem-1844	7	5	:	:	PUNCT
eurjchem-1844	7	6	department	department	NOUN
eurjchem-1844	7	7	of	of	ADP
eurjchem-1844	7	8	chemistry	chemistry	NOUN
eurjchem-1844	7	9	,	,	PUNCT
eurjchem-1844	7	10	karnatak	karnatak	PROPN
eurjchem-1844	7	11	university	university	PROPN
eurjchem-1844	7	12	,	,	PUNCT
eurjchem-1844	7	13	dharwad	dharwad	NOUN
eurjchem-1844	7	14	,	,	PUNCT
eurjchem-1844	7	15	karnataka	karnataka	NOUN
eurjchem-1844	7	16	580003	580003	NUM
eurjchem-1844	7	17	,	,	PUNCT
eurjchem-1844	7	18	india	india	PROPN
eurjchem-1844	7	19	.	.	PUNCT
eurjchem-1844	8	1	tel	tel	PROPN
eurjchem-1844	8	2	:	:	PUNCT
eurjchem-1844	8	3	+91.836.2445998	+91.836.2445998	PART
eurjchem-1844	8	4	fax	fax	NOUN
eurjchem-1844	8	5	:	:	PUNCT
eurjchem-1844	8	6	+91.836.2747884	+91.836.2747884	SYM
eurjchem-1844	8	7	e	e	NOUN
eurjchem-1844	8	8	-	-	NOUN
eurjchem-1844	8	9	mail	mail	NOUN
eurjchem-1844	8	10	:	:	PUNCT
eurjchem-1844	8	11	kamchem9@gmail.com	kamchem9@gmail.com	X
eurjchem-1844	9	1	(	(	PUNCT
eurjchem-1844	9	2	r.r	r.r	PROPN
eurjchem-1844	9	3	.	.	PROPN
eurjchem-1844	9	4	kamble	kamble	PROPN
eurjchem-1844	9	5	)	)	PUNCT
eurjchem-1844	9	6	.	.	PUNCT
eurjchem-1844	10	1	10.5155	10.5155	NUM
eurjchem-1844	10	2	/	/	SYM
eurjchem-1844	10	3	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	10	4	-	-	PUNCT
eurjchem-1844	10	5	294.1844	294.1844	NUM
eurjchem-1844	10	6	received	receive	VERB
eurjchem-1844	10	7	:	:	PUNCT
eurjchem-1844	10	8	07	07	NUM
eurjchem-1844	10	9	march	march	PROPN
eurjchem-1844	10	10	2019	2019	NUM
eurjchem-1844	10	11	received	receive	VERB
eurjchem-1844	10	12	in	in	ADP
eurjchem-1844	10	13	revised	revise	VERB
eurjchem-1844	10	14	form	form	NOUN
eurjchem-1844	10	15	:	:	PUNCT
eurjchem-1844	10	16	25	25	NUM
eurjchem-1844	10	17	july	july	PROPN
eurjchem-1844	10	18	2019	2019	NUM
eurjchem-1844	10	19	accepted	accept	VERB
eurjchem-1844	10	20	:	:	PUNCT
eurjchem-1844	10	21	30	30	NUM
eurjchem-1844	10	22	july	july	NOUN
eurjchem-1844	10	23	2019	2019	NUM
eurjchem-1844	10	24	published	publish	VERB
eurjchem-1844	10	25	online	online	ADV
eurjchem-1844	10	26	:	:	PUNCT
eurjchem-1844	10	27	31	31	NUM
eurjchem-1844	10	28	december	december	PROPN
eurjchem-1844	10	29	2019	2019	NUM
eurjchem-1844	10	30	printed	print	VERB
eurjchem-1844	10	31	:	:	PUNCT
eurjchem-1844	10	32	31	31	NUM
eurjchem-1844	10	33	december	december	PROPN
eurjchem-1844	10	34	2019	2019	NUM
eurjchem-1844	10	35	the	the	DET
eurjchem-1844	10	36	present	present	ADJ
eurjchem-1844	10	37	study	study	NOUN
eurjchem-1844	10	38	describes	describe	VERB
eurjchem-1844	10	39	,	,	PUNCT
eurjchem-1844	10	40	the	the	DET
eurjchem-1844	10	41	x	x	NOUN
eurjchem-1844	10	42	-	-	NOUN
eurjchem-1844	10	43	ray	ray	ADJ
eurjchem-1844	10	44	single	single	ADJ
eurjchem-1844	10	45	crystal	crystal	NOUN
eurjchem-1844	10	46	analysis	analysis	NOUN
eurjchem-1844	10	47	of	of	ADP
eurjchem-1844	10	48	4-((2	4-((2	NOUN
eurjchem-1844	10	49	-	-	PUNCT
eurjchem-1844	10	50	chloro-6methoxyquinolin-3	chloro-6methoxyquinolin-3	NOUN
eurjchem-1844	10	51	-	-	PUNCT
eurjchem-1844	10	52	yl)methyl)-2	yl)methyl)-2	NOUN
eurjchem-1844	10	53	-	-	PUNCT
eurjchem-1844	10	54	phenyl-2h-1,2,4	phenyl-2h-1,2,4	NOUN
eurjchem-1844	10	55	-	-	PUNCT
eurjchem-1844	10	56	triazol-3(4h)-one	triazol-3(4h)-one	NOUN
eurjchem-1844	10	57	(	(	PUNCT
eurjchem-1844	10	58	tmq	tmq	NOUN
eurjchem-1844	10	59	)	)	PUNCT
eurjchem-1844	10	60	.	.	PUNCT
eurjchem-1844	11	1	the	the	DET
eurjchem-1844	11	2	crystal	crystal	NOUN
eurjchem-1844	11	3	data	datum	NOUN
eurjchem-1844	11	4	for	for	ADP
eurjchem-1844	11	5	c19h15cln4o2	c19h15cln4o2	ADJ
eurjchem-1844	11	6	:	:	PUNCT
eurjchem-1844	11	7	monoclinic	monoclinic	ADJ
eurjchem-1844	11	8	,	,	PUNCT
eurjchem-1844	11	9	space	space	NOUN
eurjchem-1844	11	10	group	group	NOUN
eurjchem-1844	11	11	p21	p21	PROPN
eurjchem-1844	11	12	/	/	SYM
eurjchem-1844	11	13	n	n	PROPN
eurjchem-1844	11	14	(	(	PUNCT
eurjchem-1844	11	15	no	no	INTJ
eurjchem-1844	11	16	.	.	NOUN
eurjchem-1844	11	17	14	14	NUM
eurjchem-1844	11	18	)	)	PUNCT
eurjchem-1844	11	19	,	,	PUNCT
eurjchem-1844	11	20	a	a	DET
eurjchem-1844	11	21	=	=	SYM
eurjchem-1844	11	22	7.3314(15	7.3314(15	NUM
eurjchem-1844	11	23	)	)	PUNCT
eurjchem-1844	11	24	å	å	PROPN
eurjchem-1844	11	25	,	,	PUNCT
eurjchem-1844	11	26	b	b	X
eurjchem-1844	11	27	=	=	SYM
eurjchem-1844	11	28	12.459(3	12.459(3	NUM
eurjchem-1844	11	29	)	)	PUNCT
eurjchem-1844	11	30	å	å	PROPN
eurjchem-1844	11	31	,	,	PUNCT
eurjchem-1844	11	32	c	c	NOUN
eurjchem-1844	11	33	=	=	SYM
eurjchem-1844	11	34	18.948(4	18.948(4	NUM
eurjchem-1844	11	35	)	)	PUNCT
eurjchem-1844	11	36	å	å	NOUN
eurjchem-1844	11	37	,	,	PUNCT
eurjchem-1844	11	38	β	β	X
eurjchem-1844	11	39	=	=	SYM
eurjchem-1844	11	40	98.322(9	98.322(9	NUM
eurjchem-1844	11	41	)	)	PUNCT
eurjchem-1844	11	42	°	°	NOUN
eurjchem-1844	11	43	,	,	PUNCT
eurjchem-1844	11	44	v	v	NOUN
eurjchem-1844	11	45	=	=	SYM
eurjchem-1844	11	46	1712.5(6	1712.5(6	NUM
eurjchem-1844	11	47	)	)	PUNCT
eurjchem-1844	11	48	å3	å3	PROPN
eurjchem-1844	11	49	,	,	PUNCT
eurjchem-1844	11	50	z	z	NOUN
eurjchem-1844	11	51	=	=	SYM
eurjchem-1844	11	52	4	4	NUM
eurjchem-1844	11	53	,	,	PUNCT
eurjchem-1844	11	54	t	t	NOUN
eurjchem-1844	11	55	=	=	SYM
eurjchem-1844	11	56	296.15	296.15	NUM
eurjchem-1844	11	57	k	k	NOUN
eurjchem-1844	11	58	,	,	PUNCT
eurjchem-1844	11	59	μ(mokα	μ(mokα	NOUN
eurjchem-1844	11	60	)	)	PUNCT
eurjchem-1844	11	61	=	=	NOUN
eurjchem-1844	11	62	0.245	0.245	NUM
eurjchem-1844	11	63	mm-1	mm-1	NOUN
eurjchem-1844	11	64	,	,	PUNCT
eurjchem-1844	11	65	dcalc	dcalc	NOUN
eurjchem-1844	11	66	=	=	NOUN
eurjchem-1844	11	67	1.423	1.423	NUM
eurjchem-1844	11	68	g	g	NOUN
eurjchem-1844	11	69	/	/	SYM
eurjchem-1844	11	70	cm3	cm3	NOUN
eurjchem-1844	11	71	,	,	PUNCT
eurjchem-1844	11	72	5082	5082	NUM
eurjchem-1844	11	73	reflections	reflection	NOUN
eurjchem-1844	11	74	measured	measure	VERB
eurjchem-1844	11	75	(	(	PUNCT
eurjchem-1844	11	76	3.926	3.926	NUM
eurjchem-1844	11	77	°	°	NOUN
eurjchem-1844	11	78	≤	≤	ADJ
eurjchem-1844	11	79	2θ	2θ	NUM
eurjchem-1844	11	80	≤	≤	NUM
eurjchem-1844	11	81	38.556	38.556	NUM
eurjchem-1844	11	82	°	°	NUM
eurjchem-1844	11	83	)	)	PUNCT
eurjchem-1844	11	84	,	,	PUNCT
eurjchem-1844	11	85	1428	1428	NUM
eurjchem-1844	11	86	unique	unique	ADJ
eurjchem-1844	11	87	(	(	PUNCT
eurjchem-1844	11	88	rint	rint	NOUN
eurjchem-1844	11	89	=	=	SYM
eurjchem-1844	11	90	0.0545	0.0545	NUM
eurjchem-1844	11	91	,	,	PUNCT
eurjchem-1844	11	92	rsigma	rsigma	ADJ
eurjchem-1844	11	93	=	=	SYM
eurjchem-1844	11	94	0.0574	0.0574	NUM
eurjchem-1844	11	95	)	)	PUNCT
eurjchem-1844	11	96	which	which	PRON
eurjchem-1844	11	97	were	be	AUX
eurjchem-1844	11	98	used	use	VERB
eurjchem-1844	11	99	in	in	ADP
eurjchem-1844	11	100	all	all	DET
eurjchem-1844	11	101	calculations	calculation	NOUN
eurjchem-1844	11	102	.	.	PUNCT
eurjchem-1844	12	1	the	the	DET
eurjchem-1844	12	2	final	final	ADJ
eurjchem-1844	12	3	r1	r1	PROPN
eurjchem-1844	12	4	was	be	AUX
eurjchem-1844	12	5	0.0423	0.0423	NUM
eurjchem-1844	12	6	(	(	PUNCT
eurjchem-1844	12	7	i	i	PRON
eurjchem-1844	12	8	>	>	X
eurjchem-1844	12	9	2σ(i	2σ(i	NUM
eurjchem-1844	12	10	)	)	PUNCT
eurjchem-1844	12	11	)	)	PUNCT
eurjchem-1844	13	1	and	and	CCONJ
eurjchem-1844	13	2	wr2	wr2	PROPN
eurjchem-1844	13	3	was	be	AUX
eurjchem-1844	13	4	0.1145	0.1145	NUM
eurjchem-1844	13	5	(	(	PUNCT
eurjchem-1844	13	6	all	all	DET
eurjchem-1844	13	7	data	datum	NOUN
eurjchem-1844	13	8	)	)	PUNCT
eurjchem-1844	13	9	.	.	PUNCT
eurjchem-1844	14	1	the	the	DET
eurjchem-1844	14	2	density	density	NOUN
eurjchem-1844	14	3	functional	functional	ADJ
eurjchem-1844	14	4	theory	theory	NOUN
eurjchem-1844	14	5	optimized	optimize	VERB
eurjchem-1844	14	6	molecular	molecular	ADJ
eurjchem-1844	14	7	geometries	geometry	NOUN
eurjchem-1844	14	8	in	in	ADP
eurjchem-1844	14	9	tmq	tmq	PROPN
eurjchem-1844	14	10	agree	agree	VERB
eurjchem-1844	14	11	closely	closely	ADV
eurjchem-1844	14	12	with	with	ADP
eurjchem-1844	14	13	those	those	PRON
eurjchem-1844	14	14	obtained	obtain	VERB
eurjchem-1844	14	15	from	from	ADP
eurjchem-1844	14	16	crystallographic	crystallographic	ADJ
eurjchem-1844	14	17	studies	study	NOUN
eurjchem-1844	14	18	.	.	PUNCT
eurjchem-1844	15	1	the	the	DET
eurjchem-1844	15	2	highest	high	ADJ
eurjchem-1844	15	3	occupied	occupy	VERB
eurjchem-1844	15	4	molecular	molecular	ADJ
eurjchem-1844	15	5	orbital	orbital	ADJ
eurjchem-1844	15	6	(	(	PUNCT
eurjchem-1844	15	7	homo	homo	NOUN
eurjchem-1844	15	8	)	)	PUNCT
eurjchem-1844	15	9	and	and	CCONJ
eurjchem-1844	15	10	lowest	low	ADJ
eurjchem-1844	15	11	unoccupied	unoccupied	ADJ
eurjchem-1844	15	12	molecular	molecular	ADJ
eurjchem-1844	15	13	orbital	orbital	ADJ
eurjchem-1844	15	14	(	(	PUNCT
eurjchem-1844	15	15	lumo	lumo	NOUN
eurjchem-1844	15	16	)	)	PUNCT
eurjchem-1844	15	17	energy	energy	NOUN
eurjchem-1844	15	18	levels	level	NOUN
eurjchem-1844	15	19	and	and	CCONJ
eurjchem-1844	15	20	energy	energy	NOUN
eurjchem-1844	15	21	gap	gap	NOUN
eurjchem-1844	15	22	were	be	AUX
eurjchem-1844	15	23	calculated	calculate	VERB
eurjchem-1844	15	24	by	by	ADP
eurjchem-1844	15	25	experimental	experimental	ADJ
eurjchem-1844	15	26	(	(	PUNCT
eurjchem-1844	15	27	uv	uv	NOUN
eurjchem-1844	15	28	absorption	absorption	NOUN
eurjchem-1844	15	29	&	&	CCONJ
eurjchem-1844	15	30	cyclic	cyclic	PROPN
eurjchem-1844	15	31	voltammetry	voltammetry	PROPN
eurjchem-1844	15	32	)	)	PUNCT
eurjchem-1844	15	33	and	and	CCONJ
eurjchem-1844	15	34	theoretical	theoretical	ADJ
eurjchem-1844	15	35	studies	study	NOUN
eurjchem-1844	15	36	in	in	ADP
eurjchem-1844	15	37	two	two	NUM
eurjchem-1844	15	38	different	different	ADJ
eurjchem-1844	15	39	solvents	solvent	NOUN
eurjchem-1844	15	40	.	.	PUNCT
eurjchem-1844	16	1	the	the	DET
eurjchem-1844	16	2	natural	natural	ADJ
eurjchem-1844	16	3	bond	bond	NOUN
eurjchem-1844	16	4	orbital	orbital	ADJ
eurjchem-1844	16	5	analysis	analysis	NOUN
eurjchem-1844	16	6	was	be	AUX
eurjchem-1844	16	7	performed	perform	VERB
eurjchem-1844	16	8	to	to	PART
eurjchem-1844	16	9	understand	understand	VERB
eurjchem-1844	16	10	the	the	DET
eurjchem-1844	16	11	molecular	molecular	ADJ
eurjchem-1844	16	12	interaction	interaction	NOUN
eurjchem-1844	16	13	on	on	ADP
eurjchem-1844	16	14	the	the	DET
eurjchem-1844	16	15	basis	basis	NOUN
eurjchem-1844	16	16	of	of	ADP
eurjchem-1844	16	17	stability	stability	NOUN
eurjchem-1844	16	18	of	of	ADP
eurjchem-1844	16	19	molecule	molecule	NOUN
eurjchem-1844	16	20	arising	arise	VERB
eurjchem-1844	16	21	from	from	ADP
eurjchem-1844	16	22	hyper	hyper	ADJ
eurjchem-1844	16	23	-	-	ADJ
eurjchem-1844	16	24	conjugative	conjugative	ADJ
eurjchem-1844	16	25	interaction	interaction	NOUN
eurjchem-1844	16	26	and	and	CCONJ
eurjchem-1844	16	27	charge	charge	NOUN
eurjchem-1844	16	28	delocalization	delocalization	NOUN
eurjchem-1844	16	29	.	.	PUNCT
eurjchem-1844	17	1	hirshfeld	hirshfeld	PROPN
eurjchem-1844	17	2	surface	surface	PROPN
eurjchem-1844	17	3	and	and	CCONJ
eurjchem-1844	17	4	their	their	PRON
eurjchem-1844	17	5	related	relate	VERB
eurjchem-1844	17	6	fingerprint	fingerprint	NOUN
eurjchem-1844	17	7	plots	plot	NOUN
eurjchem-1844	17	8	enabled	enable	VERB
eurjchem-1844	17	9	the	the	DET
eurjchem-1844	17	10	identification	identification	NOUN
eurjchem-1844	17	11	of	of	ADP
eurjchem-1844	17	12	significant	significant	ADJ
eurjchem-1844	17	13	intermolecular	intermolecular	ADJ
eurjchem-1844	17	14	interaction	interaction	NOUN
eurjchem-1844	17	15	.	.	PUNCT
eurjchem-1844	18	1	the	the	DET
eurjchem-1844	18	2	molecular	molecular	ADJ
eurjchem-1844	18	3	electrostatic	electrostatic	ADJ
eurjchem-1844	18	4	potential	potential	ADJ
eurjchem-1844	18	5	analysis	analysis	NOUN
eurjchem-1844	18	6	provides	provide	VERB
eurjchem-1844	18	7	the	the	DET
eurjchem-1844	18	8	visual	visual	ADJ
eurjchem-1844	18	9	image	image	NOUN
eurjchem-1844	18	10	of	of	ADP
eurjchem-1844	18	11	the	the	DET
eurjchem-1844	18	12	chemically	chemically	ADV
eurjchem-1844	18	13	active	active	ADJ
eurjchem-1844	18	14	sites	site	NOUN
eurjchem-1844	18	15	and	and	CCONJ
eurjchem-1844	18	16	comparable	comparable	ADJ
eurjchem-1844	18	17	reaction	reaction	NOUN
eurjchem-1844	18	18	of	of	ADP
eurjchem-1844	18	19	atoms	atom	NOUN
eurjchem-1844	18	20	.	.	PUNCT
eurjchem-1844	19	1	uv	uv	NOUN
eurjchem-1844	19	2	absorption	absorption	NOUN
eurjchem-1844	19	3	hirshfeld	hirshfeld	PROPN
eurjchem-1844	19	4	surface	surface	PROPN
eurjchem-1844	19	5	cyclic	cyclic	ADJ
eurjchem-1844	19	6	voltammetry	voltammetry	NOUN
eurjchem-1844	19	7	single	single	ADJ
eurjchem-1844	19	8	crystal	crystal	NOUN
eurjchem-1844	19	9	structure	structure	NOUN
eurjchem-1844	19	10	natural	natural	ADJ
eurjchem-1844	19	11	bond	bond	NOUN
eurjchem-1844	19	12	orbital	orbital	NOUN
eurjchem-1844	19	13	(	(	PUNCT
eurjchem-1844	19	14	nbo	nbo	NOUN
eurjchem-1844	19	15	)	)	PUNCT
eurjchem-1844	19	16	time	time	NOUN
eurjchem-1844	19	17	dependent	dependent	ADJ
eurjchem-1844	19	18	-	-	PUNCT
eurjchem-1844	19	19	density	density	NOUN
eurjchem-1844	19	20	functional	functional	ADJ
eurjchem-1844	19	21	theory	theory	NOUN
eurjchem-1844	19	22	cite	cite	VERB
eurjchem-1844	19	23	this	this	PRON
eurjchem-1844	19	24	:	:	PUNCT
eurjchem-1844	19	25	eur	eur	PROPN
eurjchem-1844	19	26	.	.	PUNCT
eurjchem-1844	20	1	j.	j.	PROPN
eurjchem-1844	20	2	chem	chem	PROPN
eurjchem-1844	20	3	.	.	PUNCT
eurjchem-1844	21	1	2019	2019	NUM
eurjchem-1844	21	2	,	,	PUNCT
eurjchem-1844	21	3	10(4	10(4	NUM
eurjchem-1844	21	4	)	)	PUNCT
eurjchem-1844	21	5	,	,	PUNCT
eurjchem-1844	21	6	281	281	NUM
eurjchem-1844	21	7	-	-	SYM
eurjchem-1844	21	8	294	294	NUM
eurjchem-1844	21	9	journal	journal	NOUN
eurjchem-1844	21	10	website	website	NOUN
eurjchem-1844	21	11	:	:	PUNCT
eurjchem-1844	21	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-1844	21	13	1	1	X
eurjchem-1844	21	14	.	.	PUNCT
eurjchem-1844	21	15	introduction	introduction	NOUN
eurjchem-1844	21	16	quinoline	quinoline	NOUN
eurjchem-1844	21	17	,	,	PUNCT
eurjchem-1844	21	18	an	an	DET
eurjchem-1844	21	19	aza	aza	NOUN
eurjchem-1844	21	20	heterocycle	heterocycle	NOUN
eurjchem-1844	21	21	,	,	PUNCT
eurjchem-1844	21	22	is	be	AUX
eurjchem-1844	21	23	pharmaceutically	pharmaceutically	ADV
eurjchem-1844	21	24	an	an	DET
eurjchem-1844	21	25	important	important	ADJ
eurjchem-1844	21	26	class	class	NOUN
eurjchem-1844	21	27	of	of	ADP
eurjchem-1844	21	28	compound	compound	NOUN
eurjchem-1844	21	29	that	that	PRON
eurjchem-1844	21	30	exists	exist	VERB
eurjchem-1844	21	31	as	as	ADP
eurjchem-1844	21	32	an	an	DET
eurjchem-1844	21	33	emergence	emergence	NOUN
eurjchem-1844	21	34	of	of	ADP
eurjchem-1844	21	35	pyridine	pyridine	NOUN
eurjchem-1844	21	36	ring	ring	NOUN
eurjchem-1844	21	37	and	and	CCONJ
eurjchem-1844	21	38	one	one	NUM
eurjchem-1844	21	39	benzene	benzene	NOUN
eurjchem-1844	21	40	ring	ring	NOUN
eurjchem-1844	21	41	fused	fuse	VERB
eurjchem-1844	21	42	together	together	ADV
eurjchem-1844	21	43	at	at	ADP
eurjchem-1844	21	44	nearby	nearby	ADJ
eurjchem-1844	21	45	two	two	NUM
eurjchem-1844	21	46	(	(	PUNCT
eurjchem-1844	21	47	side	side	NOUN
eurjchem-1844	21	48	)	)	PUNCT
eurjchem-1844	21	49	carbon	carbon	NOUN
eurjchem-1844	21	50	atoms	atom	NOUN
eurjchem-1844	21	51	[	[	X
eurjchem-1844	21	52	1	1	NUM
eurjchem-1844	21	53	]	]	PUNCT
eurjchem-1844	21	54	.	.	PUNCT
eurjchem-1844	22	1	these	these	PRON
eurjchem-1844	22	2	are	be	AUX
eurjchem-1844	22	3	widely	widely	ADV
eurjchem-1844	22	4	used	use	VERB
eurjchem-1844	22	5	as	as	ADP
eurjchem-1844	22	6	a	a	DET
eurjchem-1844	22	7	source	source	NOUN
eurjchem-1844	22	8	compounds	compound	VERB
eurjchem-1844	22	9	for	for	ADP
eurjchem-1844	22	10	the	the	DET
eurjchem-1844	22	11	synthesis	synthesis	NOUN
eurjchem-1844	22	12	of	of	ADP
eurjchem-1844	22	13	numerous	numerous	ADJ
eurjchem-1844	22	14	drugs	drug	NOUN
eurjchem-1844	22	15	.	.	PUNCT
eurjchem-1844	23	1	many	many	ADJ
eurjchem-1844	23	2	quinoline	quinoline	NOUN
eurjchem-1844	23	3	based	base	VERB
eurjchem-1844	23	4	drugs	drug	NOUN
eurjchem-1844	23	5	such	such	ADJ
eurjchem-1844	23	6	as	as	ADP
eurjchem-1844	23	7	captothecine	captothecine	NOUN
eurjchem-1844	23	8	(	(	PUNCT
eurjchem-1844	23	9	anticancer	anticancer	NOUN
eurjchem-1844	23	10	)	)	PUNCT
eurjchem-1844	24	1	[	[	X
eurjchem-1844	24	2	2	2	X
eurjchem-1844	24	3	]	]	PUNCT
eurjchem-1844	24	4	and	and	CCONJ
eurjchem-1844	24	5	cryptolepine	cryptolepine	NOUN
eurjchem-1844	24	6	(	(	PUNCT
eurjchem-1844	24	7	antimalarial	antimalarial	NOUN
eurjchem-1844	24	8	)	)	PUNCT
eurjchem-1844	25	1	[	[	X
eurjchem-1844	25	2	3	3	NUM
eurjchem-1844	25	3	]	]	PUNCT
eurjchem-1844	25	4	are	be	AUX
eurjchem-1844	25	5	available	available	ADJ
eurjchem-1844	25	6	in	in	ADP
eurjchem-1844	25	7	the	the	DET
eurjchem-1844	25	8	market	market	NOUN
eurjchem-1844	25	9	.	.	PUNCT
eurjchem-1844	26	1	this	this	DET
eurjchem-1844	26	2	skeleton	skeleton	NOUN
eurjchem-1844	26	3	also	also	ADV
eurjchem-1844	26	4	showed	show	VERB
eurjchem-1844	26	5	a	a	DET
eurjchem-1844	26	6	broad	broad	ADJ
eurjchem-1844	26	7	spectrum	spectrum	NOUN
eurjchem-1844	26	8	of	of	ADP
eurjchem-1844	26	9	biological	biological	ADJ
eurjchem-1844	26	10	activities	activity	NOUN
eurjchem-1844	26	11	including	include	VERB
eurjchem-1844	26	12	antiasthmatic	antiasthmatic	PROPN
eurjchem-1844	26	13	[	[	X
eurjchem-1844	26	14	4	4	NUM
eurjchem-1844	26	15	]	]	PUNCT
eurjchem-1844	26	16	,	,	PUNCT
eurjchem-1844	26	17	antidiabetic	antidiabetic	ADJ
eurjchem-1844	26	18	[	[	X
eurjchem-1844	26	19	5	5	NUM
eurjchem-1844	26	20	]	]	PUNCT
eurjchem-1844	26	21	,	,	PUNCT
eurjchem-1844	26	22	antibacterial	antibacterial	ADJ
eurjchem-1844	26	23	[	[	X
eurjchem-1844	26	24	6	6	NUM
eurjchem-1844	26	25	]	]	PUNCT
eurjchem-1844	26	26	,	,	PUNCT
eurjchem-1844	26	27	antitoxoplasma	antitoxoplasma	VERB
eurjchem-1844	27	1	[	[	X
eurjchem-1844	27	2	7	7	NUM
eurjchem-1844	27	3	]	]	PUNCT
eurjchem-1844	27	4	,	,	PUNCT
eurjchem-1844	27	5	antifungal	antifungal	PROPN
eurjchem-1844	28	1	[	[	X
eurjchem-1844	28	2	8	8	NUM
eurjchem-1844	28	3	]	]	PUNCT
eurjchem-1844	28	4	and	and	CCONJ
eurjchem-1844	28	5	antihiv	antihiv	PRON
eurjchem-1844	29	1	[	[	X
eurjchem-1844	29	2	9	9	NUM
eurjchem-1844	29	3	]	]	PUNCT
eurjchem-1844	29	4	activities	activity	NOUN
eurjchem-1844	29	5	.	.	PUNCT
eurjchem-1844	30	1	due	due	ADP
eurjchem-1844	30	2	to	to	ADP
eurjchem-1844	30	3	the	the	DET
eurjchem-1844	30	4	presence	presence	NOUN
eurjchem-1844	30	5	of	of	ADP
eurjchem-1844	30	6	nitrogen	nitrogen	NOUN
eurjchem-1844	30	7	,	,	PUNCT
eurjchem-1844	30	8	the	the	DET
eurjchem-1844	30	9	quinoline	quinoline	NOUN
eurjchem-1844	30	10	moieties	moiety	NOUN
eurjchem-1844	30	11	act	act	NOUN
eurjchem-1844	30	12	as	as	ADP
eurjchem-1844	30	13	chelating	chelate	VERB
eurjchem-1844	30	14	agent	agent	NOUN
eurjchem-1844	30	15	as	as	ADV
eurjchem-1844	30	16	well	well	ADV
eurjchem-1844	30	17	as	as	ADP
eurjchem-1844	30	18	a	a	DET
eurjchem-1844	30	19	weak	weak	ADJ
eurjchem-1844	30	20	base	base	NOUN
eurjchem-1844	30	21	[	[	X
eurjchem-1844	30	22	10	10	NUM
eurjchem-1844	30	23	]	]	PUNCT
eurjchem-1844	30	24	.	.	PUNCT
eurjchem-1844	31	1	some	some	PRON
eurjchem-1844	31	2	of	of	ADP
eurjchem-1844	31	3	thequinoline	thequinoline	NOUN
eurjchem-1844	31	4	derivatives	derivative	NOUN
eurjchem-1844	31	5	are	be	AUX
eurjchem-1844	31	6	often	often	ADV
eurjchem-1844	31	7	used	use	VERB
eurjchem-1844	31	8	as	as	ADP
eurjchem-1844	31	9	fluorescent	fluorescent	ADJ
eurjchem-1844	31	10	materials	material	NOUN
eurjchem-1844	31	11	and	and	CCONJ
eurjchem-1844	31	12	sensors	sensor	NOUN
eurjchem-1844	31	13	due	due	ADP
eurjchem-1844	31	14	to	to	ADP
eurjchem-1844	31	15	their	their	PRON
eurjchem-1844	31	16	rigid	rigid	ADJ
eurjchem-1844	31	17	structure	structure	NOUN
eurjchem-1844	31	18	,	,	PUNCT
eurjchem-1844	31	19	high	high	ADJ
eurjchem-1844	31	20	fluorescent	fluorescent	NOUN
eurjchem-1844	31	21	yield	yield	NOUN
eurjchem-1844	31	22	,	,	PUNCT
eurjchem-1844	31	23	and	and	CCONJ
eurjchem-1844	31	24	large	large	ADJ
eurjchem-1844	31	25	energy	energy	NOUN
eurjchem-1844	31	26	gaps	gap	NOUN
eurjchem-1844	31	27	[	[	X
eurjchem-1844	31	28	11	11	NUM
eurjchem-1844	31	29	]	]	PUNCT
eurjchem-1844	31	30	.	.	PUNCT
eurjchem-1844	32	1	the	the	DET
eurjchem-1844	32	2	1,2,4	1,2,4	NUM
eurjchem-1844	32	3	-	-	PUNCT
eurjchem-1844	32	4	triazole	triazole	NOUN
eurjchem-1844	32	5	scaffolds	scaffold	NOUN
eurjchem-1844	32	6	have	have	AUX
eurjchem-1844	32	7	attracted	attract	VERB
eurjchem-1844	32	8	significant	significant	ADJ
eurjchem-1844	32	9	interest	interest	NOUN
eurjchem-1844	32	10	as	as	ADP
eurjchem-1844	32	11	chemotherapeutic	chemotherapeutic	ADJ
eurjchem-1844	32	12	agents	agent	NOUN
eurjchem-1844	32	13	,	,	PUNCT
eurjchem-1844	32	14	where	where	SCONJ
eurjchem-1844	32	15	they	they	PRON
eurjchem-1844	32	16	possess	possess	VERB
eurjchem-1844	32	17	diverse	diverse	ADJ
eurjchem-1844	32	18	pharmacological	pharmacological	ADJ
eurjchem-1844	32	19	activities	activity	NOUN
eurjchem-1844	32	20	[	[	X
eurjchem-1844	32	21	12	12	NUM
eurjchem-1844	32	22	]	]	PUNCT
eurjchem-1844	32	23	.	.	PUNCT
eurjchem-1844	33	1	1,2,4	1,2,4	NUM
eurjchem-1844	33	2	-	-	PUNCT
eurjchem-1844	33	3	triazole	triazole	ADJ
eurjchem-1844	33	4	nucleus	nucleus	NOUN
eurjchem-1844	33	5	is	be	AUX
eurjchem-1844	33	6	the	the	DET
eurjchem-1844	33	7	main	main	ADJ
eurjchem-1844	33	8	structural	structural	ADJ
eurjchem-1844	33	9	motif	motif	NOUN
eurjchem-1844	33	10	of	of	ADP
eurjchem-1844	33	11	many	many	ADJ
eurjchem-1844	33	12	commercially	commercially	ADV
eurjchem-1844	33	13	available	available	ADJ
eurjchem-1844	33	14	drugs	drug	NOUN
eurjchem-1844	33	15	including	include	VERB
eurjchem-1844	33	16	fluconazole	fluconazole	NOUN
eurjchem-1844	33	17	,	,	PUNCT
eurjchem-1844	33	18	ribavirin	ribavirin	NOUN
eurjchem-1844	33	19	,	,	PUNCT
eurjchem-1844	33	20	letrozole	letrozole	NOUN
eurjchem-1844	33	21	and	and	CCONJ
eurjchem-1844	33	22	itraconazole	itraconazole	NOUN
eurjchem-1844	33	23	etc	etc	X
eurjchem-1844	33	24	.	.	PUNCT
eurjchem-1844	34	1	[	[	X
eurjchem-1844	34	2	13	13	NUM
eurjchem-1844	34	3	-	-	SYM
eurjchem-1844	34	4	15	15	NUM
eurjchem-1844	34	5	]	]	PUNCT
eurjchem-1844	34	6	.	.	PUNCT
eurjchem-1844	35	1	4-((2	4-((2	NUM
eurjchem-1844	35	2	-	-	PUNCT
eurjchem-1844	35	3	chloro-6	chloro-6	PROPN
eurjchem-1844	35	4	-	-	PUNCT
eurjchem-1844	35	5	methoxyquinolin-3	methoxyquinolin-3	NUM
eurjchem-1844	35	6	-	-	PUNCT
eurjchem-1844	35	7	yl)methyl)-2	yl)methyl)-2	NOUN
eurjchem-1844	35	8	-	-	PUNCT
eurjchem-1844	35	9	phenyl2h-1,2,4	phenyl2h-1,2,4	NOUN
eurjchem-1844	35	10	-	-	PUNCT
eurjchem-1844	35	11	triazol-3(4h)-one	triazol-3(4h)-one	NOUN
eurjchem-1844	35	12	(	(	PUNCT
eurjchem-1844	35	13	tmq	tmq	NOUN
eurjchem-1844	35	14	)	)	PUNCT
eurjchem-1844	35	15	was	be	AUX
eurjchem-1844	35	16	designed	design	VERB
eurjchem-1844	35	17	and	and	CCONJ
eurjchem-1844	35	18	molecular	molecular	ADJ
eurjchem-1844	35	19	docking	docking	NOUN
eurjchem-1844	35	20	study	study	NOUN
eurjchem-1844	35	21	was	be	AUX
eurjchem-1844	35	22	performed	perform	VERB
eurjchem-1844	35	23	to	to	PART
eurjchem-1844	35	24	explore	explore	VERB
eurjchem-1844	35	25	the	the	DET
eurjchem-1844	35	26	mechanism	mechanism	NOUN
eurjchem-1844	35	27	of	of	ADP
eurjchem-1844	35	28	anti	anti	NOUN
eurjchem-1844	35	29	-	-	NOUN
eurjchem-1844	35	30	tb	tb	NOUN
eurjchem-1844	35	31	as	as	ADV
eurjchem-1844	35	32	well	well	ADV
eurjchem-1844	35	33	as	as	ADP
eurjchem-1844	35	34	anticancer	anticancer	NOUN
eurjchem-1844	35	35	activity	activity	NOUN
eurjchem-1844	35	36	and	and	CCONJ
eurjchem-1844	35	37	to	to	PART
eurjchem-1844	35	38	study	study	VERB
eurjchem-1844	35	39	the	the	DET
eurjchem-1844	35	40	intermolecular	intermolecular	ADJ
eurjchem-1844	35	41	interactions	interaction	NOUN
eurjchem-1844	35	42	between	between	ADP
eurjchem-1844	35	43	the	the	DET
eurjchem-1844	35	44	targeted	target	VERB
eurjchem-1844	35	45	enzyme	enzyme	NOUN
eurjchem-1844	35	46	(	(	PUNCT
eurjchem-1844	35	47	enoyl	enoyl	NOUN
eurjchem-1844	35	48	-	-	PUNCT
eurjchem-1844	35	49	acyl	acyl	NOUN
eurjchem-1844	35	50	carrier	carrier	NOUN
eurjchem-1844	35	51	protein	protein	NOUN
eurjchem-1844	35	52	)	)	PUNCT
eurjchem-1844	35	53	and	and	CCONJ
eurjchem-1844	35	54	tmq	tmq	PROPN
eurjchem-1844	35	55	.	.	PUNCT
eurjchem-1844	36	1	based	base	VERB
eurjchem-1844	36	2	on	on	ADP
eurjchem-1844	36	3	impressive	impressive	ADJ
eurjchem-1844	36	4	outcome	outcome	NOUN
eurjchem-1844	36	5	of	of	ADP
eurjchem-1844	36	6	docking	dock	VERB
eurjchem-1844	36	7	study	study	NOUN
eurjchem-1844	36	8	(	(	PUNCT
eurjchem-1844	36	9	c	c	NOUN
eurjchem-1844	36	10	-	-	PUNCT
eurjchem-1844	36	11	score	score	NOUN
eurjchem-1844	36	12	=	=	NOUN
eurjchem-1844	36	13	5.89	5.89	NUM
eurjchem-1844	36	14	)	)	PUNCT
eurjchem-1844	36	15	of	of	ADP
eurjchem-1844	36	16	the	the	DET
eurjchem-1844	36	17	tmq	tmq	NOUN
eurjchem-1844	36	18	,	,	PUNCT
eurjchem-1844	36	19	the	the	DET
eurjchem-1844	36	20	molecule	molecule	NOUN
eurjchem-1844	36	21	was	be	AUX
eurjchem-1844	36	22	synthesized	synthesize	VERB
eurjchem-1844	36	23	structure	structure	NOUN
eurjchem-1844	36	24	was	be	AUX
eurjchem-1844	36	25	characterized	characterize	VERB
eurjchem-1844	36	26	.	.	PUNCT
eurjchem-1844	37	1	further	far	ADV
eurjchem-1844	37	2	,	,	PUNCT
eurjchem-1844	37	3	invitro	invitro	ADJ
eurjchem-1844	37	4	study	study	NOUN
eurjchem-1844	37	5	was	be	AUX
eurjchem-1844	37	6	carried	carry	VERB
eurjchem-1844	37	7	out	out	ADP
eurjchem-1844	37	8	and	and	CCONJ
eurjchem-1844	37	9	it	it	PRON
eurjchem-1844	37	10	was	be	AUX
eurjchem-1844	37	11	found	find	VERB
eurjchem-1844	37	12	that	that	SCONJ
eurjchem-1844	37	13	this	this	DET
eurjchem-1844	37	14	molecule	molecule	NOUN
eurjchem-1844	37	15	is	be	AUX
eurjchem-1844	37	16	promising	promise	VERB
eurjchem-1844	37	17	candidate	candidate	NOUN
eurjchem-1844	37	18	for	for	ADP
eurjchem-1844	37	19	developing	develop	VERB
eurjchem-1844	37	20	novel	novel	ADJ
eurjchem-1844	37	21	anticancer	anticancer	NOUN
eurjchem-1844	37	22	(	(	PUNCT
eurjchem-1844	38	1	gi50	gi50	PROPN
eurjchem-1844	38	2	=	=	PUNCT
eurjchem-1844	38	3	63.15	63.15	NUM
eurjchem-1844	38	4	µm	µm	NOUN
eurjchem-1844	38	5	)	)	PUNCT
eurjchem-1844	38	6	and	and	CCONJ
eurjchem-1844	38	7	anti	anti	ADJ
eurjchem-1844	38	8	-	-	ADJ
eurjchem-1844	38	9	tubercular	tubercular	ADJ
eurjchem-1844	38	10	(	(	PUNCT
eurjchem-1844	38	11	mic90	mic90	NOUN
eurjchem-1844	38	12	=	=	NOUN
eurjchem-1844	38	13	0.100	0.100	NUM
eurjchem-1844	38	14	µm	µm	NOUN
eurjchem-1844	38	15	)	)	PUNCT
eurjchem-1844	38	16	agent	agent	NOUN
eurjchem-1844	39	1	[	[	X
eurjchem-1844	39	2	16	16	NUM
eurjchem-1844	39	3	]	]	PUNCT
eurjchem-1844	39	4	.	.	PUNCT
eurjchem-1844	40	1	abstract	abstract	ADJ
eurjchem-1844	40	2	research	research	NOUN
eurjchem-1844	40	3	article	article	NOUN
eurjchem-1844	40	4	keywords	keyword	VERB
eurjchem-1844	40	5	european	european	PROPN
eurjchem-1844	40	6	journal	journal	PROPN
eurjchem-1844	40	7	of	of	ADP
eurjchem-1844	40	8	chemistry	chemistry	NOUN
eurjchem-1844	40	9	issn	issn	VERB
eurjchem-1844	40	10	2153	2153	NUM
eurjchem-1844	40	11	-	-	SYM
eurjchem-1844	40	12	2249	2249	NUM
eurjchem-1844	40	13	(	(	PUNCT
eurjchem-1844	40	14	print	print	NOUN
eurjchem-1844	40	15	)	)	PUNCT
eurjchem-1844	40	16	/	/	PUNCT
eurjchem-1844	40	17	issn	issn	PROPN
eurjchem-1844	40	18	2153	2153	NUM
eurjchem-1844	40	19	-	-	SYM
eurjchem-1844	40	20	2257	2257	NUM
eurjchem-1844	40	21	(	(	PUNCT
eurjchem-1844	40	22	online	online	ADJ
eurjchem-1844	40	23	)	)	PUNCT
eurjchem-1844	40	24	–	–	PUNCT
eurjchem-1844	40	25	copyright	copyright	NOUN
eurjchem-1844	40	26	©	©	PROPN
eurjchem-1844	40	27	2019	2019	NUM
eurjchem-1844	40	28	the	the	DET
eurjchem-1844	40	29	authors	author	NOUN
eurjchem-1844	40	30	–	–	PUNCT
eurjchem-1844	40	31	atlanta	atlanta	PROPN
eurjchem-1844	40	32	publishing	publishing	PROPN
eurjchem-1844	40	33	house	house	PROPN
eurjchem-1844	40	34	llc	llc	PROPN
eurjchem-1844	40	35	–	–	PUNCT
eurjchem-1844	40	36	printed	print	VERB
eurjchem-1844	40	37	in	in	ADP
eurjchem-1844	40	38	the	the	DET
eurjchem-1844	40	39	usa	usa	PROPN
eurjchem-1844	40	40	.	.	PUNCT
eurjchem-1844	41	1	this	this	DET
eurjchem-1844	41	2	work	work	NOUN
eurjchem-1844	41	3	is	be	AUX
eurjchem-1844	41	4	published	publish	VERB
eurjchem-1844	41	5	and	and	CCONJ
eurjchem-1844	41	6	licensed	license	VERB
eurjchem-1844	41	7	by	by	ADP
eurjchem-1844	41	8	atlanta	atlanta	PROPN
eurjchem-1844	41	9	publishing	publishing	PROPN
eurjchem-1844	41	10	house	house	PROPN
eurjchem-1844	41	11	llc	llc	PROPN
eurjchem-1844	41	12	–	–	PUNCT
eurjchem-1844	41	13	cc	cc	PROPN
eurjchem-1844	41	14	by	by	ADP
eurjchem-1844	41	15	nc	nc	PROPN
eurjchem-1844	41	16	–	–	PUNCT
eurjchem-1844	41	17	some	some	DET
eurjchem-1844	41	18	rights	right	NOUN
eurjchem-1844	41	19	reserved	reserve	VERB
eurjchem-1844	41	20	.	.	PUNCT
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eurjchem-1844	42	5	http://dx.doi.org/10.5155/eurjchem.10.4.281-294.1844	http://dx.doi.org/10.5155/eurjchem.10.4.281-294.1844	PROPN
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eurjchem-1844	42	7	mailto:saba9805@gmail.com	mailto:saba9805@gmail.com	PROPN
eurjchem-1844	42	8	mailto:kamchem9@gmail.com	mailto:kamchem9@gmail.com	PROPN
eurjchem-1844	43	1	mailto:sm5wari@gmail.com	mailto:sm5wari@gmail.com	PROPN
eurjchem-1844	43	2	mailto:him_lax3@yahoo.com	mailto:him_lax3@yahoo.com	X
eurjchem-1844	43	3	mailto:madan.mx@gmail.com	mailto:madan.mx@gmail.com	PROPN
eurjchem-1844	43	4	mailto:jprasad2003@gmail.com	mailto:jprasad2003@gmail.com	PROPN
eurjchem-1844	43	5	mailto:kamchem9@gmail.com	mailto:kamchem9@gmail.com	PROPN
eurjchem-1844	43	6	http://www.eurjchem.com/	http://www.eurjchem.com/	PROPN
eurjchem-1844	43	7	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.10.4.281-294.1844&domain=pdf&date_stamp=2019-12-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.10.4.281-294.1844&domain=pdf&date_stamp=2019-12-31	PROPN
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eurjchem-1844	43	9	282	282	NUM
eurjchem-1844	43	10	somagond	somagond	NOUN
eurjchem-1844	43	11	et	et	PROPN
eurjchem-1844	43	12	al	al	PROPN
eurjchem-1844	43	13	.	.	PUNCT
eurjchem-1844	43	14	/	/	SYM
eurjchem-1844	43	15	european	european	PROPN
eurjchem-1844	43	16	journal	journal	PROPN
eurjchem-1844	43	17	of	of	ADP
eurjchem-1844	43	18	chemistry	chemistry	NOUN
eurjchem-1844	43	19	10	10	NUM
eurjchem-1844	43	20	(	(	PUNCT
eurjchem-1844	43	21	4	4	NUM
eurjchem-1844	43	22	)	)	PUNCT
eurjchem-1844	43	23	(	(	PUNCT
eurjchem-1844	43	24	2019	2019	NUM
eurjchem-1844	43	25	)	)	PUNCT
eurjchem-1844	43	26	281	281	NUM
eurjchem-1844	43	27	-	-	SYM
eurjchem-1844	43	28	294	294	NUM
eurjchem-1844	43	29	table	table	NOUN
eurjchem-1844	43	30	1	1	NUM
eurjchem-1844	43	31	.	.	PUNCT
eurjchem-1844	43	32	summary	summary	NOUN
eurjchem-1844	43	33	of	of	ADP
eurjchem-1844	43	34	the	the	DET
eurjchem-1844	43	35	crystal	crystal	NOUN
eurjchem-1844	43	36	structure	structure	NOUN
eurjchem-1844	43	37	,	,	PUNCT
eurjchem-1844	43	38	data	data	NOUN
eurjchem-1844	43	39	collection	collection	NOUN
eurjchem-1844	43	40	,	,	PUNCT
eurjchem-1844	43	41	and	and	CCONJ
eurjchem-1844	43	42	crystallographic	crystallographic	ADJ
eurjchem-1844	43	43	refinement	refinement	NOUN
eurjchem-1844	43	44	data	datum	NOUN
eurjchem-1844	43	45	of	of	ADP
eurjchem-1844	43	46	tmq	tmq	PROPN
eurjchem-1844	43	47	.	.	PUNCT
eurjchem-1844	44	1	parameter	parameter	PROPN
eurjchem-1844	44	2	values	value	NOUN
eurjchem-1844	44	3	empirical	empirical	ADJ
eurjchem-1844	44	4	formula	formula	NOUN
eurjchem-1844	44	5	c19h15cln4o2	c19h15cln4o2	ADJ
eurjchem-1844	44	6	formula	formula	NOUN
eurjchem-1844	44	7	weight	weight	NOUN
eurjchem-1844	44	8	366.80	366.80	NUM
eurjchem-1844	44	9	temperature	temperature	NOUN
eurjchem-1844	44	10	(	(	PUNCT
eurjchem-1844	44	11	k	k	NOUN
eurjchem-1844	44	12	)	)	PUNCT
eurjchem-1844	44	13	296.15	296.15	NUM
eurjchem-1844	44	14	crystal	crystal	NOUN
eurjchem-1844	44	15	system	system	NOUN
eurjchem-1844	44	16	monoclinic	monoclinic	ADJ
eurjchem-1844	44	17	space	space	NOUN
eurjchem-1844	44	18	group	group	NOUN
eurjchem-1844	44	19	p21	p21	PROPN
eurjchem-1844	44	20	/	/	SYM
eurjchem-1844	44	21	n	n	PROPN
eurjchem-1844	44	22	a	a	DET
eurjchem-1844	44	23	(	(	PUNCT
eurjchem-1844	44	24	å	å	NOUN
eurjchem-1844	44	25	)	)	PUNCT
eurjchem-1844	44	26	7.3314(15	7.3314(15	NUM
eurjchem-1844	44	27	)	)	PUNCT
eurjchem-1844	44	28	b	b	NOUN
eurjchem-1844	44	29	(	(	PUNCT
eurjchem-1844	44	30	å	å	NOUN
eurjchem-1844	44	31	)	)	PUNCT
eurjchem-1844	44	32	12.459(3	12.459(3	NUM
eurjchem-1844	44	33	)	)	PUNCT
eurjchem-1844	45	1	c	c	NOUN
eurjchem-1844	45	2	(	(	PUNCT
eurjchem-1844	45	3	å	å	NOUN
eurjchem-1844	45	4	)	)	PUNCT
eurjchem-1844	45	5	18.948(4	18.948(4	NOUN
eurjchem-1844	45	6	)	)	PUNCT
eurjchem-1844	45	7	β	β	X
eurjchem-1844	45	8	(	(	PUNCT
eurjchem-1844	45	9	°	°	NOUN
eurjchem-1844	45	10	)	)	PUNCT
eurjchem-1844	45	11	98.322(9	98.322(9	NUM
eurjchem-1844	45	12	)	)	PUNCT
eurjchem-1844	45	13	volume	volume	NOUN
eurjchem-1844	45	14	(	(	PUNCT
eurjchem-1844	45	15	å3	å3	PROPN
eurjchem-1844	45	16	)	)	PUNCT
eurjchem-1844	45	17	1712.5(6	1712.5(6	NUM
eurjchem-1844	45	18	)	)	PUNCT
eurjchem-1844	45	19	z	z	NOUN
eurjchem-1844	45	20	4	4	NUM
eurjchem-1844	45	21	ρcalc(g	ρcalc(g	NOUN
eurjchem-1844	45	22	/	/	SYM
eurjchem-1844	45	23	cm3	cm3	NOUN
eurjchem-1844	45	24	)	)	PUNCT
eurjchem-1844	45	25	1.423	1.423	NUM
eurjchem-1844	45	26	μ(mm-1	μ(mm-1	NOUN
eurjchem-1844	45	27	)	)	PUNCT
eurjchem-1844	45	28	0.245	0.245	NUM
eurjchem-1844	45	29	f(000	f(000	NOUN
eurjchem-1844	45	30	)	)	PUNCT
eurjchem-1844	45	31	760.0	760.0	NUM
eurjchem-1844	45	32	crystal	crystal	NOUN
eurjchem-1844	45	33	size	size	NOUN
eurjchem-1844	45	34	(	(	PUNCT
eurjchem-1844	45	35	mm3	mm3	PROPN
eurjchem-1844	45	36	)	)	PUNCT
eurjchem-1844	45	37	0.15	0.15	NUM
eurjchem-1844	45	38	×	×	NOUN
eurjchem-1844	45	39	0.12	0.12	NUM
eurjchem-1844	45	40	×	×	NOUN
eurjchem-1844	45	41	0.11	0.11	NUM
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eurjchem-1844	45	44	(	(	PUNCT
eurjchem-1844	45	45	λ	λ	X
eurjchem-1844	45	46	=	=	SYM
eurjchem-1844	45	47	0.71073	0.71073	NUM
eurjchem-1844	45	48	)	)	PUNCT
eurjchem-1844	46	1	2θ	2θ	NUM
eurjchem-1844	46	2	range	range	VERB
eurjchem-1844	46	3	for	for	ADP
eurjchem-1844	46	4	data	data	NOUN
eurjchem-1844	46	5	collection	collection	NOUN
eurjchem-1844	46	6	(	(	PUNCT
eurjchem-1844	46	7	°	°	PROPN
eurjchem-1844	46	8	)	)	PUNCT
eurjchem-1844	46	9	3.926	3.926	NUM
eurjchem-1844	46	10	to	to	ADP
eurjchem-1844	46	11	38.556	38.556	NUM
eurjchem-1844	46	12	index	index	NOUN
eurjchem-1844	46	13	ranges	range	VERB
eurjchem-1844	46	14	-5	-5	PUNCT
eurjchem-1844	46	15	≤	≤	NUM
eurjchem-1844	46	16	h	h	NOUN
eurjchem-1844	46	17	≤	≤	NUM
eurjchem-1844	46	18	6	6	NUM
eurjchem-1844	46	19	,	,	PUNCT
eurjchem-1844	46	20	-11	-11	PUNCT
eurjchem-1844	46	21	≤	≤	NUM
eurjchem-1844	46	22	k	k	NOUN
eurjchem-1844	46	23	≤	≤	NUM
eurjchem-1844	46	24	10	10	NUM
eurjchem-1844	46	25	,	,	PUNCT
eurjchem-1844	46	26	-17	-17	PUNCT
eurjchem-1844	46	27	≤	≤	NUM
eurjchem-1844	46	28	l	l	NOUN
eurjchem-1844	46	29	≤	≤	NUM
eurjchem-1844	46	30	16	16	NUM
eurjchem-1844	46	31	reflections	reflection	NOUN
eurjchem-1844	46	32	collected	collect	VERB
eurjchem-1844	46	33	5082	5082	NUM
eurjchem-1844	46	34	independent	independent	ADJ
eurjchem-1844	46	35	reflections	reflection	NOUN
eurjchem-1844	46	36	1428	1428	NUM
eurjchem-1844	46	37	[	[	X
eurjchem-1844	46	38	rint	rint	NOUN
eurjchem-1844	46	39	=	=	SYM
eurjchem-1844	46	40	0.0545	0.0545	NUM
eurjchem-1844	46	41	,	,	PUNCT
eurjchem-1844	46	42	rsigma	rsigma	ADJ
eurjchem-1844	46	43	=	=	SYM
eurjchem-1844	46	44	0.0574	0.0574	NUM
eurjchem-1844	46	45	]	]	PUNCT
eurjchem-1844	46	46	data	data	NOUN
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eurjchem-1844	46	49	/	/	SYM
eurjchem-1844	46	50	parameters	parameter	NOUN
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eurjchem-1844	46	52	goodness	goodness	NOUN
eurjchem-1844	46	53	-	-	PUNCT
eurjchem-1844	46	54	of	of	ADP
eurjchem-1844	46	55	-	-	PUNCT
eurjchem-1844	46	56	fit	fit	NOUN
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eurjchem-1844	46	65	(	(	PUNCT
eurjchem-1844	46	66	i	i	NOUN
eurjchem-1844	46	67	)	)	PUNCT
eurjchem-1844	46	68	]	]	PUNCT
eurjchem-1844	46	69	r1	r1	PROPN
eurjchem-1844	46	70	=	=	PUNCT
eurjchem-1844	46	71	0.0423	0.0423	NUM
eurjchem-1844	46	72	,	,	PUNCT
eurjchem-1844	46	73	wr2	wr2	PROPN
eurjchem-1844	46	74	=	=	PROPN
eurjchem-1844	46	75	0.1029	0.1029	NUM
eurjchem-1844	46	76	final	final	ADJ
eurjchem-1844	46	77	r	r	NOUN
eurjchem-1844	46	78	indexes	index	NOUN
eurjchem-1844	46	79	[	[	X
eurjchem-1844	46	80	all	all	DET
eurjchem-1844	46	81	data	datum	NOUN
eurjchem-1844	46	82	]	]	PUNCT
eurjchem-1844	46	83	r1	r1	PROPN
eurjchem-1844	46	84	=	=	PUNCT
eurjchem-1844	46	85	0.0588	0.0588	NUM
eurjchem-1844	46	86	,	,	PUNCT
eurjchem-1844	46	87	wr2	wr2	PROPN
eurjchem-1844	46	88	=	=	PROPN
eurjchem-1844	46	89	0.1145	0.1145	NUM
eurjchem-1844	46	90	largest	large	ADJ
eurjchem-1844	46	91	diff	diff	NOUN
eurjchem-1844	46	92	.	.	PUNCT
eurjchem-1844	46	93	peak	peak	PROPN
eurjchem-1844	46	94	/	/	SYM
eurjchem-1844	46	95	hole	hole	NOUN
eurjchem-1844	46	96	(	(	PUNCT
eurjchem-1844	46	97	e.å-3	e.å-3	PROPN
eurjchem-1844	46	98	)	)	PUNCT
eurjchem-1844	46	99	0.23/-0.19	0.23/-0.19	NOUN
eurjchem-1844	46	100	ccdc	ccdc	PROPN
eurjchem-1844	46	101	deposition	deposition	NOUN
eurjchem-1844	46	102	number	number	NOUN
eurjchem-1844	46	103	1828103	1828103	NUM
eurjchem-1844	46	104	the	the	DET
eurjchem-1844	46	105	structural	structural	ADJ
eurjchem-1844	46	106	,	,	PUNCT
eurjchem-1844	46	107	spectroscopic	spectroscopic	ADJ
eurjchem-1844	46	108	and	and	CCONJ
eurjchem-1844	46	109	photophysical	photophysical	ADJ
eurjchem-1844	46	110	behavior	behavior	NOUN
eurjchem-1844	46	111	of	of	ADP
eurjchem-1844	46	112	a	a	DET
eurjchem-1844	46	113	molecule	molecule	NOUN
eurjchem-1844	46	114	depends	depend	VERB
eurjchem-1844	46	115	on	on	ADP
eurjchem-1844	46	116	function	function	NOUN
eurjchem-1844	46	117	of	of	ADP
eurjchem-1844	46	118	its	its	PRON
eurjchem-1844	46	119	overall	overall	ADJ
eurjchem-1844	46	120	molecular	molecular	ADJ
eurjchem-1844	46	121	structure	structure	NOUN
eurjchem-1844	46	122	and	and	CCONJ
eurjchem-1844	46	123	hence	hence	ADV
eurjchem-1844	46	124	there	there	PRON
eurjchem-1844	46	125	is	be	VERB
eurjchem-1844	46	126	a	a	DET
eurjchem-1844	46	127	scope	scope	NOUN
eurjchem-1844	46	128	in	in	ADP
eurjchem-1844	46	129	the	the	DET
eurjchem-1844	46	130	synthesis	synthesis	NOUN
eurjchem-1844	46	131	of	of	ADP
eurjchem-1844	46	132	novel	novel	ADJ
eurjchem-1844	46	133	conjugate	conjugate	ADJ
eurjchem-1844	46	134	molecules	molecule	NOUN
eurjchem-1844	46	135	by	by	ADP
eurjchem-1844	46	136	combining	combine	VERB
eurjchem-1844	46	137	two	two	NUM
eurjchem-1844	46	138	different	different	ADJ
eurjchem-1844	46	139	moieties	moiety	NOUN
eurjchem-1844	46	140	together	together	ADV
eurjchem-1844	46	141	and	and	CCONJ
eurjchem-1844	46	142	studying	study	VERB
eurjchem-1844	46	143	their	their	PRON
eurjchem-1844	46	144	properties	property	NOUN
eurjchem-1844	46	145	[	[	X
eurjchem-1844	46	146	17	17	NUM
eurjchem-1844	46	147	]	]	PUNCT
eurjchem-1844	46	148	.	.	PUNCT
eurjchem-1844	47	1	also	also	ADV
eurjchem-1844	47	2	,	,	PUNCT
eurjchem-1844	47	3	the	the	DET
eurjchem-1844	47	4	spectroscopic	spectroscopic	ADJ
eurjchem-1844	47	5	and	and	CCONJ
eurjchem-1844	47	6	structural	structural	ADJ
eurjchem-1844	47	7	behaviors	behavior	NOUN
eurjchem-1844	47	8	of	of	ADP
eurjchem-1844	47	9	various	various	ADJ
eurjchem-1844	47	10	molecules	molecule	NOUN
eurjchem-1844	47	11	using	use	VERB
eurjchem-1844	47	12	both	both	CCONJ
eurjchem-1844	47	13	experimental	experimental	ADJ
eurjchem-1844	47	14	and	and	CCONJ
eurjchem-1844	47	15	theoretical	theoretical	ADJ
eurjchem-1844	47	16	methods	method	NOUN
eurjchem-1844	47	17	have	have	AUX
eurjchem-1844	47	18	fascinated	fascinate	VERB
eurjchem-1844	47	19	the	the	DET
eurjchem-1844	47	20	curiosity	curiosity	NOUN
eurjchem-1844	47	21	of	of	ADP
eurjchem-1844	47	22	researchers	researcher	NOUN
eurjchem-1844	47	23	for	for	ADP
eurjchem-1844	47	24	many	many	ADJ
eurjchem-1844	47	25	years	year	NOUN
eurjchem-1844	47	26	.	.	PUNCT
eurjchem-1844	48	1	density	density	NOUN
eurjchem-1844	48	2	functional	functional	ADJ
eurjchem-1844	48	3	theory	theory	NOUN
eurjchem-1844	48	4	(	(	PUNCT
eurjchem-1844	48	5	dft	dft	NOUN
eurjchem-1844	48	6	)	)	PUNCT
eurjchem-1844	48	7	has	have	AUX
eurjchem-1844	48	8	become	become	VERB
eurjchem-1844	48	9	a	a	DET
eurjchem-1844	48	10	very	very	ADV
eurjchem-1844	48	11	useful	useful	ADJ
eurjchem-1844	48	12	tool	tool	NOUN
eurjchem-1844	48	13	for	for	ADP
eurjchem-1844	48	14	theoretical	theoretical	ADJ
eurjchem-1844	48	15	calculation	calculation	NOUN
eurjchem-1844	48	16	in	in	ADP
eurjchem-1844	48	17	current	current	ADJ
eurjchem-1844	48	18	years	year	NOUN
eurjchem-1844	48	19	.	.	PUNCT
eurjchem-1844	49	1	the	the	DET
eurjchem-1844	49	2	theoretical	theoretical	ADJ
eurjchem-1844	49	3	calculations	calculation	NOUN
eurjchem-1844	49	4	using	use	VERB
eurjchem-1844	49	5	dft	dft	NOUN
eurjchem-1844	49	6	have	have	AUX
eurjchem-1844	49	7	been	be	AUX
eurjchem-1844	49	8	utilized	utilize	VERB
eurjchem-1844	49	9	to	to	PART
eurjchem-1844	49	10	study	study	VERB
eurjchem-1844	49	11	molecular	molecular	ADJ
eurjchem-1844	49	12	properties	property	NOUN
eurjchem-1844	49	13	such	such	ADJ
eurjchem-1844	49	14	as	as	ADP
eurjchem-1844	49	15	structural	structural	ADJ
eurjchem-1844	49	16	,	,	PUNCT
eurjchem-1844	49	17	spectroscopic	spectroscopic	ADJ
eurjchem-1844	49	18	and	and	CCONJ
eurjchem-1844	49	19	photophysical	photophysical	ADJ
eurjchem-1844	49	20	properties	property	NOUN
eurjchem-1844	49	21	[	[	X
eurjchem-1844	49	22	1821	1821	NUM
eurjchem-1844	49	23	]	]	PUNCT
eurjchem-1844	49	24	.	.	PUNCT
eurjchem-1844	50	1	dft	dft	PROPN
eurjchem-1844	50	2	is	be	AUX
eurjchem-1844	50	3	computationally	computationally	ADV
eurjchem-1844	50	4	less	less	ADV
eurjchem-1844	50	5	challenging	challenging	ADJ
eurjchem-1844	50	6	than	than	ADP
eurjchem-1844	50	7	wave	wave	NOUN
eurjchem-1844	50	8	function	function	NOUN
eurjchem-1844	50	9	as	as	SCONJ
eurjchem-1844	50	10	it	it	PRON
eurjchem-1844	50	11	also	also	ADV
eurjchem-1844	50	12	expresses	express	VERB
eurjchem-1844	50	13	small	small	ADJ
eurjchem-1844	50	14	molecules	molecule	NOUN
eurjchem-1844	50	15	more	more	ADV
eurjchem-1844	50	16	reliably	reliably	ADV
eurjchem-1844	50	17	than	than	ADP
eurjchem-1844	50	18	hartree	hartree	ADV
eurjchem-1844	50	19	-	-	PUNCT
eurjchem-1844	50	20	fock	fock	ADJ
eurjchem-1844	50	21	theory	theory	NOUN
eurjchem-1844	50	22	[	[	X
eurjchem-1844	50	23	22,23	22,23	NOUN
eurjchem-1844	50	24	]	]	X
eurjchem-1844	50	25	.	.	PUNCT
eurjchem-1844	51	1	in	in	ADP
eurjchem-1844	51	2	the	the	DET
eurjchem-1844	51	3	present	present	ADJ
eurjchem-1844	51	4	work	work	NOUN
eurjchem-1844	51	5	,	,	PUNCT
eurjchem-1844	51	6	a	a	DET
eurjchem-1844	51	7	combined	combined	ADJ
eurjchem-1844	51	8	approach	approach	NOUN
eurjchem-1844	51	9	by	by	ADP
eurjchem-1844	51	10	x	x	NOUN
eurjchem-1844	51	11	-	-	NOUN
eurjchem-1844	51	12	ray	ray	NOUN
eurjchem-1844	51	13	crystallography	crystallography	NOUN
eurjchem-1844	51	14	(	(	PUNCT
eurjchem-1844	51	15	xrd	xrd	PROPN
eurjchem-1844	51	16	)	)	PUNCT
eurjchem-1844	51	17	and	and	CCONJ
eurjchem-1844	51	18	dft	dft	PROPN
eurjchem-1844	51	19	calculation	calculation	NOUN
eurjchem-1844	51	20	was	be	AUX
eurjchem-1844	51	21	handled	handle	VERB
eurjchem-1844	51	22	,	,	PUNCT
eurjchem-1844	51	23	which	which	PRON
eurjchem-1844	51	24	takes	take	VERB
eurjchem-1844	51	25	the	the	DET
eurjchem-1844	51	26	benefit	benefit	NOUN
eurjchem-1844	51	27	of	of	ADP
eurjchem-1844	51	28	both	both	CCONJ
eurjchem-1844	51	29	the	the	DET
eurjchem-1844	51	30	reliability	reliability	NOUN
eurjchem-1844	51	31	of	of	ADP
eurjchem-1844	51	32	the	the	DET
eurjchem-1844	51	33	experimental	experimental	ADJ
eurjchem-1844	51	34	technique	technique	NOUN
eurjchem-1844	51	35	and	and	CCONJ
eurjchem-1844	51	36	high	high	ADJ
eurjchem-1844	51	37	interpretative	interpretative	ADJ
eurjchem-1844	51	38	influence	influence	NOUN
eurjchem-1844	51	39	of	of	ADP
eurjchem-1844	51	40	the	the	DET
eurjchem-1844	51	41	theoretical	theoretical	ADJ
eurjchem-1844	51	42	studies	study	NOUN
eurjchem-1844	51	43	and	and	CCONJ
eurjchem-1844	51	44	the	the	DET
eurjchem-1844	51	45	accuracy	accuracy	NOUN
eurjchem-1844	51	46	.	.	PUNCT
eurjchem-1844	52	1	the	the	DET
eurjchem-1844	52	2	structural	structural	ADJ
eurjchem-1844	52	3	confirmation	confirmation	NOUN
eurjchem-1844	52	4	was	be	AUX
eurjchem-1844	52	5	done	do	VERB
eurjchem-1844	52	6	by	by	ADP
eurjchem-1844	52	7	xrd	xrd	PROPN
eurjchem-1844	52	8	data	data	PROPN
eurjchem-1844	52	9	.	.	PUNCT
eurjchem-1844	53	1	since	since	SCONJ
eurjchem-1844	53	2	,	,	PUNCT
eurjchem-1844	53	3	x	x	X
eurjchem-1844	53	4	-	-	NOUN
eurjchem-1844	53	5	ray	ray	NOUN
eurjchem-1844	53	6	diffraction	diffraction	NOUN
eurjchem-1844	53	7	study	study	NOUN
eurjchem-1844	53	8	has	have	AUX
eurjchem-1844	53	9	become	become	VERB
eurjchem-1844	53	10	indispensable	indispensable	ADJ
eurjchem-1844	53	11	device	device	NOUN
eurjchem-1844	53	12	in	in	ADP
eurjchem-1844	53	13	crystal	crystal	NOUN
eurjchem-1844	53	14	chemistry	chemistry	NOUN
eurjchem-1844	53	15	as	as	SCONJ
eurjchem-1844	53	16	it	it	PRON
eurjchem-1844	53	17	assists	assist	VERB
eurjchem-1844	53	18	in	in	ADP
eurjchem-1844	53	19	solving	solve	VERB
eurjchem-1844	53	20	the	the	DET
eurjchem-1844	53	21	molecular	molecular	ADJ
eurjchem-1844	53	22	structure	structure	NOUN
eurjchem-1844	53	23	,	,	PUNCT
eurjchem-1844	53	24	magnitudes	magnitude	NOUN
eurjchem-1844	53	25	and	and	CCONJ
eurjchem-1844	53	26	directional	directional	ADJ
eurjchem-1844	53	27	characteristics	characteristic	NOUN
eurjchem-1844	53	28	.	.	PUNCT
eurjchem-1844	54	1	the	the	DET
eurjchem-1844	54	2	exact	exact	ADJ
eurjchem-1844	54	3	results	result	NOUN
eurjchem-1844	54	4	of	of	ADP
eurjchem-1844	54	5	molecular	molecular	ADJ
eurjchem-1844	54	6	structure	structure	NOUN
eurjchem-1844	54	7	of	of	ADP
eurjchem-1844	54	8	compound	compound	NOUN
eurjchem-1844	54	9	tmq	tmq	NOUN
eurjchem-1844	54	10	will	will	AUX
eurjchem-1844	54	11	become	become	VERB
eurjchem-1844	54	12	important	important	ADJ
eurjchem-1844	54	13	due	due	ADJ
eurjchem-1844	54	14	to	to	ADP
eurjchem-1844	54	15	experimental	experimental	ADJ
eurjchem-1844	54	16	facts	fact	NOUN
eurjchem-1844	54	17	which	which	PRON
eurjchem-1844	54	18	help	help	VERB
eurjchem-1844	54	19	in	in	ADP
eurjchem-1844	54	20	designing	design	VERB
eurjchem-1844	54	21	molecules	molecule	NOUN
eurjchem-1844	54	22	for	for	ADP
eurjchem-1844	54	23	potential	potential	ADJ
eurjchem-1844	54	24	pharmacological	pharmacological	ADJ
eurjchem-1844	54	25	property	property	NOUN
eurjchem-1844	54	26	.	.	PUNCT
eurjchem-1844	55	1	the	the	DET
eurjchem-1844	55	2	theoretical	theoretical	ADJ
eurjchem-1844	55	3	structural	structural	ADJ
eurjchem-1844	55	4	predicttions	predicttion	NOUN
eurjchem-1844	55	5	have	have	AUX
eurjchem-1844	55	6	been	be	AUX
eurjchem-1844	55	7	carried	carry	VERB
eurjchem-1844	55	8	out	out	ADP
eurjchem-1844	55	9	by	by	ADP
eurjchem-1844	55	10	using	use	VERB
eurjchem-1844	55	11	density	density	NOUN
eurjchem-1844	55	12	functional	functional	ADJ
eurjchem-1844	55	13	theory	theory	NOUN
eurjchem-1844	55	14	.	.	PUNCT
eurjchem-1844	56	1	ultraviolet	ultraviolet	NOUN
eurjchem-1844	56	2	(	(	PUNCT
eurjchem-1844	56	3	uv)-visible	uv)-visible	ADJ
eurjchem-1844	56	4	spectra	spectra	NOUN
eurjchem-1844	56	5	of	of	ADP
eurjchem-1844	56	6	tmq	tmq	NOUN
eurjchem-1844	56	7	in	in	ADP
eurjchem-1844	56	8	gaseous	gaseous	ADJ
eurjchem-1844	56	9	phase	phase	NOUN
eurjchem-1844	56	10	,	,	PUNCT
eurjchem-1844	56	11	ethanol	ethanol	NOUN
eurjchem-1844	56	12	,	,	PUNCT
eurjchem-1844	56	13	and	and	CCONJ
eurjchem-1844	56	14	acetonitrile	acetonitrile	NOUN
eurjchem-1844	56	15	are	be	AUX
eurjchem-1844	56	16	simulated	simulate	VERB
eurjchem-1844	56	17	using	use	VERB
eurjchem-1844	56	18	the	the	DET
eurjchem-1844	56	19	time	time	NOUN
eurjchem-1844	56	20	-	-	PUNCT
eurjchem-1844	56	21	dependent	dependent	ADJ
eurjchem-1844	56	22	density	density	NOUN
eurjchem-1844	56	23	functional	functional	ADJ
eurjchem-1844	56	24	theory	theory	NOUN
eurjchem-1844	56	25	(	(	PUNCT
eurjchem-1844	56	26	td	td	NOUN
eurjchem-1844	56	27	-	-	PUNCT
eurjchem-1844	56	28	dft	dft	NOUN
eurjchem-1844	56	29	)	)	PUNCT
eurjchem-1844	56	30	.	.	PUNCT
eurjchem-1844	57	1	the	the	DET
eurjchem-1844	57	2	homo	homo	NOUN
eurjchem-1844	57	3	and	and	CCONJ
eurjchem-1844	57	4	lumo	lumo	NOUN
eurjchem-1844	57	5	are	be	AUX
eurjchem-1844	57	6	analyzed	analyze	VERB
eurjchem-1844	57	7	to	to	PART
eurjchem-1844	57	8	describe	describe	VERB
eurjchem-1844	57	9	the	the	DET
eurjchem-1844	57	10	electronic	electronic	ADJ
eurjchem-1844	57	11	transition	transition	NOUN
eurjchem-1844	57	12	properties	property	NOUN
eurjchem-1844	57	13	of	of	ADP
eurjchem-1844	57	14	the	the	DET
eurjchem-1844	57	15	systems	system	NOUN
eurjchem-1844	57	16	investigated	investigate	VERB
eurjchem-1844	57	17	.	.	PUNCT
eurjchem-1844	58	1	the	the	DET
eurjchem-1844	58	2	theoretically	theoretically	ADV
eurjchem-1844	58	3	predicted	predict	VERB
eurjchem-1844	58	4	uv	uv	PROPN
eurjchem-1844	58	5	visible	visible	ADJ
eurjchem-1844	58	6	spectra	spectra	NOUN
eurjchem-1844	58	7	of	of	ADP
eurjchem-1844	58	8	tmq	tmq	NOUN
eurjchem-1844	58	9	are	be	AUX
eurjchem-1844	58	10	compared	compare	VERB
eurjchem-1844	58	11	with	with	ADP
eurjchem-1844	58	12	the	the	DET
eurjchem-1844	58	13	observed	observe	VERB
eurjchem-1844	58	14	experimental	experimental	ADJ
eurjchem-1844	58	15	results	result	NOUN
eurjchem-1844	58	16	,	,	PUNCT
eurjchem-1844	58	17	and	and	CCONJ
eurjchem-1844	58	18	discussed	discuss	VERB
eurjchem-1844	58	19	.	.	PUNCT
eurjchem-1844	59	1	the	the	DET
eurjchem-1844	59	2	homo	homo	NOUN
eurjchem-1844	59	3	and	and	CCONJ
eurjchem-1844	59	4	lumo	lumo	NOUN
eurjchem-1844	59	5	are	be	AUX
eurjchem-1844	59	6	also	also	ADV
eurjchem-1844	59	7	determined	determine	VERB
eurjchem-1844	59	8	by	by	ADP
eurjchem-1844	59	9	using	use	VERB
eurjchem-1844	59	10	cyclic	cyclic	ADJ
eurjchem-1844	59	11	voltammetry	voltammetry	NOUN
eurjchem-1844	59	12	technique	technique	NOUN
eurjchem-1844	59	13	and	and	CCONJ
eurjchem-1844	59	14	these	these	PRON
eurjchem-1844	59	15	are	be	AUX
eurjchem-1844	59	16	in	in	ADP
eurjchem-1844	59	17	good	good	ADJ
eurjchem-1844	59	18	agreement	agreement	NOUN
eurjchem-1844	59	19	with	with	ADP
eurjchem-1844	59	20	the	the	DET
eurjchem-1844	59	21	theoretical	theoretical	ADJ
eurjchem-1844	59	22	results	result	NOUN
eurjchem-1844	59	23	.	.	PUNCT
eurjchem-1844	60	1	the	the	DET
eurjchem-1844	60	2	general	general	ADJ
eurjchem-1844	60	3	structural	structural	ADJ
eurjchem-1844	60	4	features	feature	NOUN
eurjchem-1844	60	5	and	and	CCONJ
eurjchem-1844	60	6	to	to	PART
eurjchem-1844	60	7	predict	predict	VERB
eurjchem-1844	60	8	the	the	DET
eurjchem-1844	60	9	reactivity	reactivity	NOUN
eurjchem-1844	60	10	of	of	ADP
eurjchem-1844	60	11	a	a	DET
eurjchem-1844	60	12	molecule	molecule	NOUN
eurjchem-1844	60	13	,	,	PUNCT
eurjchem-1844	60	14	natural	natural	ADJ
eurjchem-1844	60	15	bond	bond	NOUN
eurjchem-1844	60	16	orbital	orbital	NOUN
eurjchem-1844	60	17	(	(	PUNCT
eurjchem-1844	60	18	nbo	nbo	NOUN
eurjchem-1844	60	19	)	)	PUNCT
eurjchem-1844	60	20	analysis	analysis	NOUN
eurjchem-1844	60	21	has	have	AUX
eurjchem-1844	60	22	been	be	AUX
eurjchem-1844	60	23	carried	carry	VERB
eurjchem-1844	60	24	out	out	ADP
eurjchem-1844	60	25	which	which	PRON
eurjchem-1844	60	26	provides	provide	VERB
eurjchem-1844	60	27	important	important	ADJ
eurjchem-1844	60	28	information	information	NOUN
eurjchem-1844	60	29	regarding	regard	VERB
eurjchem-1844	60	30	orbital	orbital	ADJ
eurjchem-1844	60	31	interactions	interaction	NOUN
eurjchem-1844	60	32	and	and	CCONJ
eurjchem-1844	60	33	electron	electron	NOUN
eurjchem-1844	60	34	density	density	NOUN
eurjchem-1844	60	35	among	among	ADP
eurjchem-1844	60	36	them	they	PRON
eurjchem-1844	60	37	[	[	X
eurjchem-1844	60	38	24	24	NUM
eurjchem-1844	60	39	]	]	PUNCT
eurjchem-1844	60	40	.	.	PUNCT
eurjchem-1844	61	1	2	2	X
eurjchem-1844	61	2	.	.	X
eurjchem-1844	61	3	experimental	experimental	ADJ
eurjchem-1844	61	4	2.1	2.1	NUM
eurjchem-1844	61	5	.	.	PUNCT
eurjchem-1844	61	6	synthesis	synthesis	NOUN
eurjchem-1844	61	7	4-((2	4-((2	PROPN
eurjchem-1844	61	8	-	-	PUNCT
eurjchem-1844	61	9	chloro-6	chloro-6	PROPN
eurjchem-1844	61	10	-	-	PUNCT
eurjchem-1844	61	11	methoxyquinolin-3	methoxyquinolin-3	NUM
eurjchem-1844	61	12	-	-	PUNCT
eurjchem-1844	61	13	yl)methyl)-2	yl)methyl)-2	NOUN
eurjchem-1844	61	14	-	-	PUNCT
eurjchem-1844	61	15	phenyl2h-1,2,4	phenyl2h-1,2,4	NOUN
eurjchem-1844	61	16	-	-	PUNCT
eurjchem-1844	61	17	triazol-3(4h)-one	triazol-3(4h)-one	NOUN
eurjchem-1844	61	18	was	be	AUX
eurjchem-1844	61	19	synthesized	synthesize	VERB
eurjchem-1844	61	20	according	accord	VERB
eurjchem-1844	61	21	to	to	ADP
eurjchem-1844	61	22	reported	report	VERB
eurjchem-1844	61	23	method	method	NOUN
eurjchem-1844	61	24	[	[	X
eurjchem-1844	61	25	16	16	NUM
eurjchem-1844	61	26	]	]	PUNCT
eurjchem-1844	61	27	.	.	PUNCT
eurjchem-1844	62	1	tmqwas	tmqwas	PROPN
eurjchem-1844	62	2	dissolved	dissolve	VERB
eurjchem-1844	62	3	in	in	ADP
eurjchem-1844	62	4	dmso	dmso	NOUN
eurjchem-1844	62	5	and	and	CCONJ
eurjchem-1844	62	6	heated	heated	ADJ
eurjchem-1844	62	7	until	until	SCONJ
eurjchem-1844	62	8	the	the	DET
eurjchem-1844	62	9	moisture	moisture	NOUN
eurjchem-1844	62	10	is	be	AUX
eurjchem-1844	62	11	eliminated	eliminate	VERB
eurjchem-1844	62	12	.	.	PUNCT
eurjchem-1844	63	1	the	the	DET
eurjchem-1844	63	2	saturated	saturate	VERB
eurjchem-1844	63	3	solution	solution	NOUN
eurjchem-1844	63	4	was	be	AUX
eurjchem-1844	63	5	filtered	filter	VERB
eurjchem-1844	63	6	through	through	ADP
eurjchem-1844	63	7	the	the	DET
eurjchem-1844	63	8	whatman	whatman	NOUN
eurjchem-1844	63	9	filter	filter	NOUN
eurjchem-1844	63	10	paper	paper	NOUN
eurjchem-1844	63	11	into	into	ADP
eurjchem-1844	63	12	a	a	DET
eurjchem-1844	63	13	clean	clean	ADJ
eurjchem-1844	63	14	and	and	CCONJ
eurjchem-1844	63	15	dry	dry	ADJ
eurjchem-1844	63	16	beaker	beaker	NOUN
eurjchem-1844	63	17	and	and	CCONJ
eurjchem-1844	63	18	kept	keep	VERB
eurjchem-1844	63	19	aside	aside	ADV
eurjchem-1844	63	20	for	for	ADP
eurjchem-1844	63	21	slow	slow	ADJ
eurjchem-1844	63	22	evaporation	evaporation	NOUN
eurjchem-1844	63	23	for	for	ADP
eurjchem-1844	63	24	a	a	DET
eurjchem-1844	63	25	period	period	NOUN
eurjchem-1844	63	26	of	of	ADP
eurjchem-1844	63	27	15	15	NUM
eurjchem-1844	63	28	days	day	NOUN
eurjchem-1844	63	29	at	at	ADP
eurjchem-1844	63	30	room	room	NOUN
eurjchem-1844	63	31	temperature	temperature	NOUN
eurjchem-1844	63	32	.	.	PUNCT
eurjchem-1844	64	1	purple	purple	ADJ
eurjchem-1844	64	2	colored	colored	ADJ
eurjchem-1844	64	3	rectangular	rectangular	ADJ
eurjchem-1844	64	4	shaped	shape	VERB
eurjchem-1844	64	5	crystals	crystal	NOUN
eurjchem-1844	64	6	of	of	ADP
eurjchem-1844	64	7	tmqwere	tmqwere	NOUN
eurjchem-1844	64	8	collected	collect	VERB
eurjchem-1844	64	9	.	.	PUNCT
eurjchem-1844	65	1	good	good	ADJ
eurjchem-1844	65	2	diffraction	diffraction	NOUN
eurjchem-1844	65	3	quality	quality	NOUN
eurjchem-1844	65	4	single	single	ADJ
eurjchem-1844	65	5	crystals	crystal	NOUN
eurjchem-1844	65	6	were	be	AUX
eurjchem-1844	65	7	studied	study	VERB
eurjchem-1844	65	8	further	far	ADV
eurjchem-1844	65	9	for	for	ADP
eurjchem-1844	65	10	structural	structural	ADJ
eurjchem-1844	65	11	analysis	analysis	NOUN
eurjchem-1844	65	12	.	.	PUNCT
eurjchem-1844	66	1	2.2	2.2	NUM
eurjchem-1844	66	2	.	.	PUNCT
eurjchem-1844	67	1	x	x	X
eurjchem-1844	67	2	-	-	NOUN
eurjchem-1844	67	3	ray	ray	NOUN
eurjchem-1844	67	4	crystallography	crystallography	NOUN
eurjchem-1844	67	5	a	a	DET
eurjchem-1844	67	6	single	single	ADJ
eurjchem-1844	67	7	crystal	crystal	NOUN
eurjchem-1844	67	8	of	of	ADP
eurjchem-1844	67	9	dimensions	dimension	NOUN
eurjchem-1844	67	10	0.11	0.11	NUM
eurjchem-1844	67	11	×	×	NOUN
eurjchem-1844	67	12	0.12	0.12	NUM
eurjchem-1844	67	13	×	×	NOUN
eurjchem-1844	67	14	0.15	0.15	NUM
eurjchem-1844	67	15	mm	mm	NOUN
eurjchem-1844	67	16	of	of	ADP
eurjchem-1844	67	17	tmq	tmq	NOUN
eurjchem-1844	67	18	was	be	AUX
eurjchem-1844	67	19	chosen	choose	VERB
eurjchem-1844	67	20	for	for	ADP
eurjchem-1844	67	21	x	x	NOUN
eurjchem-1844	67	22	-	-	NOUN
eurjchem-1844	67	23	ray	ray	NOUN
eurjchem-1844	67	24	diffraction	diffraction	NOUN
eurjchem-1844	67	25	study	study	NOUN
eurjchem-1844	67	26	.	.	PUNCT
eurjchem-1844	68	1	the	the	DET
eurjchem-1844	68	2	x	x	NOUN
eurjchem-1844	68	3	-	-	NOUN
eurjchem-1844	68	4	ray	ray	NOUN
eurjchem-1844	68	5	intensity	intensity	NOUN
eurjchem-1844	68	6	data	datum	NOUN
eurjchem-1844	68	7	were	be	AUX
eurjchem-1844	68	8	collected	collect	VERB
eurjchem-1844	68	9	at	at	ADP
eurjchem-1844	68	10	a	a	DET
eurjchem-1844	68	11	temperature	temperature	NOUN
eurjchem-1844	68	12	of	of	ADP
eurjchem-1844	68	13	293	293	NUM
eurjchem-1844	68	14	k	k	NOUN
eurjchem-1844	68	15	on	on	ADP
eurjchem-1844	68	16	a	a	DET
eurjchem-1844	68	17	rigaku	rigaku	NOUN
eurjchem-1844	68	18	saturn724	saturn724	PROPN
eurjchem-1844	68	19	diffractometer	diffractometer	NOUN
eurjchem-1844	68	20	using	use	VERB
eurjchem-1844	68	21	graphite	graphite	NOUN
eurjchem-1844	68	22	monochromated	monochromate	VERB
eurjchem-1844	68	23	mokα	mokα	ADJ
eurjchem-1844	68	24	radiation	radiation	NOUN
eurjchem-1844	68	25	.	.	PUNCT
eurjchem-1844	69	1	a	a	DET
eurjchem-1844	69	2	complete	complete	ADJ
eurjchem-1844	69	3	data	datum	NOUN
eurjchem-1844	69	4	set	set	VERB
eurjchem-1844	69	5	was	be	AUX
eurjchem-1844	69	6	processed	process	VERB
eurjchem-1844	69	7	using	use	VERB
eurjchem-1844	69	8	crystalclear	crystalclear	NOUN
eurjchem-1844	69	9	[	[	X
eurjchem-1844	69	10	25	25	NUM
eurjchem-1844	69	11	]	]	PUNCT
eurjchem-1844	69	12	.	.	PUNCT
eurjchem-1844	70	1	the	the	DET
eurjchem-1844	70	2	structure	structure	NOUN
eurjchem-1844	70	3	was	be	AUX
eurjchem-1844	70	4	solved	solve	VERB
eurjchem-1844	70	5	by	by	ADP
eurjchem-1844	70	6	direct	direct	ADJ
eurjchem-1844	70	7	method	method	NOUN
eurjchem-1844	70	8	and	and	CCONJ
eurjchem-1844	70	9	refined	refine	VERB
eurjchem-1844	70	10	by	by	ADP
eurjchem-1844	70	11	full	full	ADJ
eurjchem-1844	70	12	-	-	PUNCT
eurjchem-1844	70	13	matrix	matrix	NOUN
eurjchem-1844	70	14	least	least	ADJ
eurjchem-1844	70	15	squares	square	NOUN
eurjchem-1844	70	16	method	method	NOUN
eurjchem-1844	70	17	on	on	ADP
eurjchem-1844	70	18	f2	f2	PROPN
eurjchem-1844	70	19	using	use	VERB
eurjchem-1844	70	20	shelxs	shelxs	ADJ
eurjchem-1844	70	21	and	and	CCONJ
eurjchem-1844	70	22	shelxl	shelxl	VERB
eurjchem-1844	70	23	programs	program	NOUN
eurjchem-1844	70	24	[	[	X
eurjchem-1844	70	25	26	26	NUM
eurjchem-1844	70	26	]	]	PUNCT
eurjchem-1844	70	27	.	.	PUNCT
eurjchem-1844	71	1	all	all	DET
eurjchem-1844	71	2	the	the	DET
eurjchem-1844	71	3	nonhydrogen	nonhydrogen	NOUN
eurjchem-1844	71	4	atoms	atom	NOUN
eurjchem-1844	71	5	were	be	AUX
eurjchem-1844	71	6	revealed	reveal	VERB
eurjchem-1844	71	7	in	in	ADP
eurjchem-1844	71	8	the	the	DET
eurjchem-1844	71	9	first	first	ADJ
eurjchem-1844	71	10	difference	difference	NOUN
eurjchem-1844	71	11	fourier	fourier	NOUN
eurjchem-1844	71	12	map	map	NOUN
eurjchem-1844	71	13	itself	itself	PRON
eurjchem-1844	71	14	.	.	PUNCT
eurjchem-1844	72	1	all	all	DET
eurjchem-1844	72	2	the	the	DET
eurjchem-1844	72	3	hydrogen	hydrogen	NOUN
eurjchem-1844	72	4	atoms	atom	NOUN
eurjchem-1844	72	5	were	be	AUX
eurjchem-1844	72	6	positioned	position	VERB
eurjchem-1844	72	7	geometrically	geometrically	ADV
eurjchem-1844	72	8	and	and	CCONJ
eurjchem-1844	72	9	refined	refined	ADJ
eurjchem-1844	72	10	using	use	VERB
eurjchem-1844	72	11	a	a	DET
eurjchem-1844	72	12	riding	ride	VERB
eurjchem-1844	72	13	model	model	NOUN
eurjchem-1844	72	14	.	.	PUNCT
eurjchem-1844	73	1	after	after	ADP
eurjchem-1844	73	2	ten	ten	NUM
eurjchem-1844	73	3	cycles	cycle	NOUN
eurjchem-1844	73	4	of	of	ADP
eurjchem-1844	73	5	refinement	refinement	NOUN
eurjchem-1844	73	6	,	,	PUNCT
eurjchem-1844	73	7	the	the	DET
eurjchem-1844	73	8	final	final	ADJ
eurjchem-1844	73	9	difference	difference	NOUN
eurjchem-1844	73	10	fourier	fourier	NOUN
eurjchem-1844	73	11	map	map	NOUN
eurjchem-1844	73	12	showed	show	VERB
eurjchem-1844	73	13	peaks	peak	NOUN
eurjchem-1844	73	14	of	of	ADP
eurjchem-1844	73	15	no	no	DET
eurjchem-1844	73	16	chemical	chemical	NOUN
eurjchem-1844	73	17	significance	significance	NOUN
eurjchem-1844	73	18	.	.	PUNCT
eurjchem-1844	74	1	the	the	DET
eurjchem-1844	74	2	geometrical	geometrical	ADJ
eurjchem-1844	74	3	calculations	calculation	NOUN
eurjchem-1844	74	4	were	be	AUX
eurjchem-1844	74	5	carried	carry	VERB
eurjchem-1844	74	6	out	out	ADP
eurjchem-1844	74	7	using	use	VERB
eurjchem-1844	74	8	the	the	DET
eurjchem-1844	74	9	program	program	NOUN
eurjchem-1844	74	10	platon	platon	NOUN
eurjchem-1844	75	1	[	[	X
eurjchem-1844	75	2	27	27	NUM
eurjchem-1844	75	3	]	]	PUNCT
eurjchem-1844	75	4	.	.	PUNCT
eurjchem-1844	76	1	the	the	DET
eurjchem-1844	76	2	molecular	molecular	ADJ
eurjchem-1844	76	3	and	and	CCONJ
eurjchem-1844	76	4	packing	packing	NOUN
eurjchem-1844	76	5	diagrams	diagram	NOUN
eurjchem-1844	76	6	were	be	AUX
eurjchem-1844	76	7	generated	generate	VERB
eurjchem-1844	76	8	using	use	VERB
eurjchem-1844	76	9	the	the	DET
eurjchem-1844	76	10	software	software	NOUN
eurjchem-1844	76	11	mercury	mercury	NOUN
eurjchem-1844	77	1	[	[	X
eurjchem-1844	77	2	28	28	NUM
eurjchem-1844	77	3	]	]	PUNCT
eurjchem-1844	77	4	.	.	PUNCT
eurjchem-1844	78	1	the	the	DET
eurjchem-1844	78	2	details	detail	NOUN
eurjchem-1844	78	3	of	of	ADP
eurjchem-1844	78	4	the	the	DET
eurjchem-1844	78	5	crystal	crystal	NOUN
eurjchem-1844	78	6	structure	structure	NOUN
eurjchem-1844	78	7	and	and	CCONJ
eurjchem-1844	78	8	data	datum	NOUN
eurjchem-1844	78	9	refinement	refinement	NOUN
eurjchem-1844	78	10	are	be	AUX
eurjchem-1844	78	11	given	give	VERB
eurjchem-1844	78	12	in	in	ADP
eurjchem-1844	78	13	table	table	NOUN
eurjchem-1844	78	14	1	1	NUM
eurjchem-1844	78	15	.	.	PUNCT
eurjchem-1844	79	1	the	the	DET
eurjchem-1844	79	2	ortep	ortep	NOUN
eurjchem-1844	79	3	[	[	X
eurjchem-1844	79	4	28	28	NUM
eurjchem-1844	79	5	]	]	PUNCT
eurjchem-1844	79	6	of	of	ADP
eurjchem-1844	79	7	the	the	DET
eurjchem-1844	79	8	molecule	molecule	NOUN
eurjchem-1844	79	9	with	with	ADP
eurjchem-1844	79	10	thermal	thermal	ADJ
eurjchem-1844	79	11	ellipsoids	ellipsoid	NOUN
eurjchem-1844	79	12	are	be	AUX
eurjchem-1844	79	13	drawn	draw	VERB
eurjchem-1844	79	14	at	at	ADP
eurjchem-1844	79	15	50	50	NUM
eurjchem-1844	79	16	%	%	NOUN
eurjchem-1844	79	17	probability	probability	NOUN
eurjchem-1844	79	18	is	be	AUX
eurjchem-1844	79	19	shown	show	VERB
eurjchem-1844	79	20	in	in	ADP
eurjchem-1844	79	21	figure	figure	NOUN
eurjchem-1844	79	22	1	1	NUM
eurjchem-1844	79	23	.	.	NOUN
eurjchem-1844	79	24	2.3	2.3	NUM
eurjchem-1844	79	25	.	.	PUNCT
eurjchem-1844	80	1	hirshfeld	hirshfeld	PROPN
eurjchem-1844	80	2	surface	surface	PROPN
eurjchem-1844	80	3	calculations	calculation	NOUN
eurjchem-1844	80	4	three	three	NUM
eurjchem-1844	80	5	-	-	PUNCT
eurjchem-1844	80	6	dimensional	dimensional	ADJ
eurjchem-1844	80	7	(	(	PUNCT
eurjchem-1844	80	8	3d	3d	NOUN
eurjchem-1844	80	9	)	)	PUNCT
eurjchem-1844	80	10	molecular	molecular	ADJ
eurjchem-1844	80	11	hirshfeld	hirshfeld	NOUN
eurjchem-1844	80	12	surfaces	surface	NOUN
eurjchem-1844	80	13	and	and	CCONJ
eurjchem-1844	80	14	the	the	DET
eurjchem-1844	80	15	two	two	NUM
eurjchem-1844	80	16	-	-	PUNCT
eurjchem-1844	80	17	dimensional	dimensional	ADJ
eurjchem-1844	80	18	(	(	PUNCT
eurjchem-1844	80	19	2d	2d	NOUN
eurjchem-1844	80	20	)	)	PUNCT
eurjchem-1844	80	21	fingerprint	fingerprint	NOUN
eurjchem-1844	80	22	plots	plot	NOUN
eurjchem-1844	80	23	represent	represent	VERB
eurjchem-1844	80	24	a	a	DET
eurjchem-1844	80	25	new	new	ADJ
eurjchem-1844	80	26	way	way	NOUN
eurjchem-1844	80	27	of	of	ADP
eurjchem-1844	80	28	visualizing	visualize	VERB
eurjchem-1844	80	29	and	and	CCONJ
eurjchem-1844	80	30	analysing	analyse	VERB
eurjchem-1844	80	31	intermolecular	intermolecular	ADJ
eurjchem-1844	80	32	interactions	interaction	NOUN
eurjchem-1844	80	33	in	in	ADP
eurjchem-1844	80	34	molecular	molecular	ADJ
eurjchem-1844	80	35	crystals	crystal	NOUN
eurjchem-1844	80	36	,	,	PUNCT
eurjchem-1844	80	37	and	and	CCONJ
eurjchem-1844	80	38	are	be	AUX
eurjchem-1844	80	39	basically	basically	ADV
eurjchem-1844	80	40	different	different	ADJ
eurjchem-1844	80	41	from	from	ADP
eurjchem-1844	80	42	conventional	conventional	ADJ
eurjchem-1844	80	43	methods	method	NOUN
eurjchem-1844	80	44	of	of	ADP
eurjchem-1844	80	45	crystal	crystal	NOUN
eurjchem-1844	80	46	structure	structure	NOUN
eurjchem-1844	80	47	analysis	analysis	NOUN
eurjchem-1844	80	48	.	.	PUNCT
eurjchem-1844	81	1	the	the	DET
eurjchem-1844	81	2	molecular	molecular	ADJ
eurjchem-1844	81	3	hirshfeld	hirshfeld	NOUN
eurjchem-1844	81	4	surface	surface	NOUN
eurjchem-1844	81	5	[	[	X
eurjchem-1844	81	6	29	29	NUM
eurjchem-1844	81	7	]	]	PUNCT
eurjchem-1844	81	8	in	in	ADP
eurjchem-1844	81	9	the	the	DET
eurjchem-1844	81	10	crystal	crystal	NOUN
eurjchem-1844	81	11	of	of	ADP
eurjchem-1844	81	12	organic	organic	ADJ
eurjchem-1844	81	13	compounds	compound	NOUN
eurjchem-1844	81	14	is	be	AUX
eurjchem-1844	81	15	created	create	VERB
eurjchem-1844	81	16	by	by	ADP
eurjchem-1844	81	17	dividing	divide	VERB
eurjchem-1844	81	18	space	space	NOUN
eurjchem-1844	81	19	in	in	ADP
eurjchem-1844	81	20	the	the	DET
eurjchem-1844	81	21	crystal	crystal	NOUN
eurjchem-1844	81	22	into	into	ADP
eurjchem-1844	81	23	regions	region	NOUN
eurjchem-1844	81	24	where	where	SCONJ
eurjchem-1844	81	25	the	the	DET
eurjchem-1844	81	26	electron	electron	NOUN
eurjchem-1844	81	27	distribution	distribution	NOUN
eurjchem-1844	81	28	as	as	ADP
eurjchem-1844	81	29	the	the	DET
eurjchem-1844	81	30	sum	sum	NOUN
eurjchem-1844	81	31	of	of	ADP
eurjchem-1844	81	32	atoms	atom	NOUN
eurjchem-1844	81	33	for	for	ADP
eurjchem-1844	81	34	the	the	DET
eurjchem-1844	81	35	molecule	molecule	NOUN
eurjchem-1844	81	36	dominates	dominate	VERB
eurjchem-1844	81	37	the	the	DET
eurjchem-1844	81	38	corresponding	corresponding	ADJ
eurjchem-1844	81	39	sum	sum	NOUN
eurjchem-1844	81	40	over	over	ADP
eurjchem-1844	81	41	the	the	DET
eurjchem-1844	81	42	crystal	crystal	NOUN
eurjchem-1844	81	43	.	.	PUNCT
eurjchem-1844	82	1	2019	2019	NUM
eurjchem-1844	82	2	–	–	PUNCT
eurjchem-1844	82	3	european	european	ADJ
eurjchem-1844	82	4	journal	journal	NOUN
eurjchem-1844	82	5	of	of	ADP
eurjchem-1844	82	6	chemistry	chemistry	NOUN
eurjchem-1844	82	7	–	–	PUNCT
eurjchem-1844	82	8	cc	cc	NOUN
eurjchem-1844	82	9	by	by	ADP
eurjchem-1844	82	10	nc	nc	PROPN
eurjchem-1844	82	11	–	–	PUNCT
eurjchem-1844	82	12	doi	doi	NOUN
eurjchem-1844	82	13	:	:	PUNCT
eurjchem-1844	82	14	10.5155	10.5155	NUM
eurjchem-1844	82	15	/	/	SYM
eurjchem-1844	82	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	82	17	-	-	SYM
eurjchem-1844	82	18	294.1844	294.1844	NUM
eurjchem-1844	82	19	somagond	somagond	NOUN
eurjchem-1844	82	20	et	et	PROPN
eurjchem-1844	82	21	al	al	PROPN
eurjchem-1844	82	22	.	.	PUNCT
eurjchem-1844	82	23	/	/	SYM
eurjchem-1844	82	24	european	european	PROPN
eurjchem-1844	82	25	journal	journal	PROPN
eurjchem-1844	82	26	of	of	ADP
eurjchem-1844	82	27	chemistry	chemistry	NOUN
eurjchem-1844	82	28	10	10	NUM
eurjchem-1844	82	29	(	(	PUNCT
eurjchem-1844	82	30	4	4	NUM
eurjchem-1844	82	31	)	)	PUNCT
eurjchem-1844	82	32	(	(	PUNCT
eurjchem-1844	82	33	2019	2019	NUM
eurjchem-1844	82	34	)	)	PUNCT
eurjchem-1844	82	35	281	281	NUM
eurjchem-1844	82	36	-	-	SYM
eurjchem-1844	82	37	294	294	NUM
eurjchem-1844	82	38	283	283	NUM
eurjchem-1844	82	39	figure	figure	NOUN
eurjchem-1844	82	40	1	1	NUM
eurjchem-1844	82	41	.	.	PUNCT
eurjchem-1844	83	1	ortep	ortep	NOUN
eurjchem-1844	83	2	of	of	ADP
eurjchem-1844	83	3	tmq	tmq	NOUN
eurjchem-1844	83	4	showing	show	VERB
eurjchem-1844	83	5	the	the	DET
eurjchem-1844	83	6	atomic	atomic	ADJ
eurjchem-1844	83	7	numbering	numbering	NOUN
eurjchem-1844	83	8	system	system	NOUN
eurjchem-1844	83	9	.	.	PUNCT
eurjchem-1844	84	1	displacement	displacement	ADJ
eurjchem-1844	84	2	ellipsoids	ellipsoid	NOUN
eurjchem-1844	84	3	are	be	AUX
eurjchem-1844	84	4	drawn	draw	VERB
eurjchem-1844	84	5	with	with	ADP
eurjchem-1844	84	6	50	50	NUM
eurjchem-1844	84	7	%	%	NOUN
eurjchem-1844	84	8	probability	probability	NOUN
eurjchem-1844	84	9	.	.	PUNCT
eurjchem-1844	85	1	hirshfeld	hirshfeld	PROPN
eurjchem-1844	85	2	surfaces	surface	NOUN
eurjchem-1844	85	3	and	and	CCONJ
eurjchem-1844	85	4	their	their	PRON
eurjchem-1844	85	5	related	relate	VERB
eurjchem-1844	85	6	fingerprint	fingerprint	NOUN
eurjchem-1844	85	7	plots	plot	NOUN
eurjchem-1844	85	8	are	be	AUX
eurjchem-1844	85	9	generated	generate	VERB
eurjchem-1844	85	10	using	use	VERB
eurjchem-1844	85	11	the	the	DET
eurjchem-1844	85	12	program	program	NOUN
eurjchem-1844	85	13	crystal	crystal	NOUN
eurjchem-1844	85	14	explorer	explorer	NOUN
eurjchem-1844	85	15	3.0	3.0	NUM
eurjchem-1844	86	1	[	[	X
eurjchem-1844	86	2	30	30	NUM
eurjchem-1844	86	3	]	]	PUNCT
eurjchem-1844	86	4	.	.	PUNCT
eurjchem-1844	87	1	the	the	DET
eurjchem-1844	87	2	crystallographic	crystallographic	ADJ
eurjchem-1844	87	3	information	information	NOUN
eurjchem-1844	87	4	file	file	NOUN
eurjchem-1844	87	5	(	(	PUNCT
eurjchem-1844	87	6	.cif	.cif	PROPN
eurjchem-1844	87	7	)	)	PUNCT
eurjchem-1844	87	8	is	be	AUX
eurjchem-1844	87	9	given	give	VERB
eurjchem-1844	87	10	as	as	ADP
eurjchem-1844	87	11	input	input	NOUN
eurjchem-1844	87	12	to	to	ADP
eurjchem-1844	87	13	the	the	DET
eurjchem-1844	87	14	crystal	crystal	NOUN
eurjchem-1844	87	15	explorer	explorer	PROPN
eurjchem-1844	87	16	program	program	PROPN
eurjchem-1844	87	17	.	.	PUNCT
eurjchem-1844	88	1	the	the	DET
eurjchem-1844	88	2	hirshfeld	hirshfeld	PROPN
eurjchem-1844	88	3	surface	surface	NOUN
eurjchem-1844	88	4	is	be	AUX
eurjchem-1844	88	5	unique	unique	ADJ
eurjchem-1844	88	6	for	for	ADP
eurjchem-1844	88	7	a	a	DET
eurjchem-1844	88	8	given	give	VERB
eurjchem-1844	88	9	crystal	crystal	NOUN
eurjchem-1844	88	10	structure	structure	NOUN
eurjchem-1844	88	11	and	and	CCONJ
eurjchem-1844	88	12	for	for	ADP
eurjchem-1844	88	13	a	a	DET
eurjchem-1844	88	14	set	set	NOUN
eurjchem-1844	88	15	of	of	ADP
eurjchem-1844	88	16	spherical	spherical	ADJ
eurjchem-1844	88	17	atomic	atomic	ADJ
eurjchem-1844	88	18	electron	electron	NOUN
eurjchem-1844	88	19	densities	density	NOUN
eurjchem-1844	88	20	.	.	PUNCT
eurjchem-1844	89	1	each	each	DET
eurjchem-1844	89	2	point	point	NOUN
eurjchem-1844	89	3	on	on	ADP
eurjchem-1844	89	4	the	the	DET
eurjchem-1844	89	5	hirshfeld	hirshfeld	PROPN
eurjchem-1844	89	6	surface	surface	NOUN
eurjchem-1844	89	7	is	be	AUX
eurjchem-1844	89	8	specified	specify	VERB
eurjchem-1844	89	9	with	with	ADP
eurjchem-1844	89	10	two	two	NUM
eurjchem-1844	89	11	distances	distance	NOUN
eurjchem-1844	89	12	:	:	PUNCT
eurjchem-1844	89	13	the	the	DET
eurjchem-1844	89	14	distance	distance	NOUN
eurjchem-1844	89	15	from	from	ADP
eurjchem-1844	89	16	the	the	DET
eurjchem-1844	89	17	hirshfeld	hirshfeld	PROPN
eurjchem-1844	89	18	surface	surface	NOUN
eurjchem-1844	89	19	to	to	ADP
eurjchem-1844	89	20	the	the	DET
eurjchem-1844	89	21	nearest	near	ADJ
eurjchem-1844	89	22	nucleus	nucleus	NOUN
eurjchem-1844	89	23	inside	inside	ADP
eurjchem-1844	89	24	the	the	DET
eurjchem-1844	89	25	surface	surface	NOUN
eurjchem-1844	89	26	is	be	AUX
eurjchem-1844	89	27	diand	diand	NOUN
eurjchem-1844	89	28	to	to	ADP
eurjchem-1844	89	29	the	the	DET
eurjchem-1844	89	30	nearest	near	ADJ
eurjchem-1844	89	31	nucleus	nucleus	NOUN
eurjchem-1844	89	32	outside	outside	ADP
eurjchem-1844	89	33	the	the	DET
eurjchem-1844	89	34	surface	surface	NOUN
eurjchem-1844	89	35	is	be	AUX
eurjchem-1844	89	36	de	de	ADP
eurjchem-1844	89	37	.	.	X
eurjchem-1844	89	38	then	then	ADV
eurjchem-1844	89	39	dnorm	dnorm	NOUN
eurjchem-1844	89	40	is	be	AUX
eurjchem-1844	89	41	the	the	DET
eurjchem-1844	89	42	normalized	normalize	VERB
eurjchem-1844	89	43	contact	contact	NOUN
eurjchem-1844	89	44	distance	distance	NOUN
eurjchem-1844	89	45	which	which	PRON
eurjchem-1844	89	46	is	be	AUX
eurjchem-1844	89	47	defined	define	VERB
eurjchem-1844	89	48	in	in	ADP
eurjchem-1844	89	49	terms	term	NOUN
eurjchem-1844	89	50	of	of	ADP
eurjchem-1844	89	51	di	di	NOUN
eurjchem-1844	89	52	,	,	PUNCT
eurjchem-1844	89	53	deand	deand	VERB
eurjchem-1844	89	54	the	the	DET
eurjchem-1844	89	55	van	van	PROPN
eurjchem-1844	89	56	der	der	NOUN
eurjchem-1844	89	57	waals	waal	NOUN
eurjchem-1844	89	58	radii	radii	VERB
eurjchem-1844	89	59	(	(	PUNCT
eurjchem-1844	89	60	vdw	vdw	NOUN
eurjchem-1844	89	61	)	)	PUNCT
eurjchem-1844	89	62	of	of	ADP
eurjchem-1844	89	63	the	the	DET
eurjchem-1844	89	64	atoms	atom	NOUN
eurjchem-1844	89	65	.	.	PUNCT
eurjchem-1844	90	1	the	the	DET
eurjchem-1844	90	2	electrostatic	electrostatic	ADJ
eurjchem-1844	90	3	potential	potential	NOUN
eurjchem-1844	90	4	is	be	AUX
eurjchem-1844	90	5	mapped	map	VERB
eurjchem-1844	90	6	on	on	ADP
eurjchem-1844	90	7	hirshfeld	hirshfeld	PROPN
eurjchem-1844	90	8	surface	surface	NOUN
eurjchem-1844	90	9	using	use	VERB
eurjchem-1844	90	10	sto-3	sto-3	NOUN
eurjchem-1844	90	11	g	g	NOUN
eurjchem-1844	90	12	(	(	PUNCT
eurjchem-1844	90	13	slater	slater	NOUN
eurjchem-1844	90	14	-	-	PUNCT
eurjchem-1844	90	15	type	type	NOUN
eurjchem-1844	90	16	-	-	PUNCT
eurjchem-1844	90	17	orbitals	orbital	NOUN
eurjchem-1844	90	18	simulated	simulate	VERB
eurjchem-1844	90	19	by	by	ADP
eurjchem-1844	90	20	3	3	NUM
eurjchem-1844	90	21	gaussians	gaussian	NOUN
eurjchem-1844	90	22	)	)	PUNCT
eurjchem-1844	90	23	basis	basis	NOUN
eurjchem-1844	90	24	set	set	NOUN
eurjchem-1844	90	25	at	at	ADP
eurjchem-1844	90	26	the	the	DET
eurjchem-1844	90	27	hartree	hartree	ADV
eurjchem-1844	90	28	-	-	PUNCT
eurjchem-1844	90	29	fock	fock	ADJ
eurjchem-1844	90	30	theory	theory	NOUN
eurjchem-1844	90	31	over	over	ADP
eurjchem-1844	90	32	the	the	DET
eurjchem-1844	90	33	range	range	NOUN
eurjchem-1844	90	34	−0.069	−0.069	NOUN
eurjchem-1844	90	35	au	au	X
eurjchem-1844	90	36	(	(	PUNCT
eurjchem-1844	90	37	red	red	ADJ
eurjchem-1844	90	38	)	)	PUNCT
eurjchem-1844	90	39	,	,	PUNCT
eurjchem-1844	90	40	through	through	ADP
eurjchem-1844	90	41	0	0	NUM
eurjchem-1844	90	42	(	(	PUNCT
eurjchem-1844	90	43	white	white	ADJ
eurjchem-1844	90	44	)	)	PUNCT
eurjchem-1844	90	45	to	to	ADP
eurjchem-1844	90	46	0.043	0.043	NUM
eurjchem-1844	90	47	au	au	X
eurjchem-1844	90	48	(	(	PUNCT
eurjchem-1844	90	49	blue	blue	ADJ
eurjchem-1844	90	50	)	)	PUNCT
eurjchem-1844	90	51	.	.	PUNCT
eurjchem-1844	91	1	crystal	crystal	NOUN
eurjchem-1844	91	2	geometries	geometry	NOUN
eurjchem-1844	91	3	were	be	AUX
eurjchem-1844	91	4	used	use	VERB
eurjchem-1844	91	5	as	as	ADP
eurjchem-1844	91	6	input	input	NOUN
eurjchem-1844	91	7	to	to	ADP
eurjchem-1844	91	8	the	the	DET
eurjchem-1844	91	9	tonto	tonto	PROPN
eurjchem-1844	91	10	[	[	X
eurjchem-1844	91	11	31	31	NUM
eurjchem-1844	91	12	]	]	PUNCT
eurjchem-1844	91	13	integrated	integrate	VERB
eurjchem-1844	91	14	with	with	ADP
eurjchem-1844	91	15	crystal	crystal	NOUN
eurjchem-1844	91	16	explorer	explorer	NOUN
eurjchem-1844	91	17	.	.	PUNCT
eurjchem-1844	92	1	the	the	DET
eurjchem-1844	92	2	acceptor	acceptor	NOUN
eurjchem-1844	92	3	atoms	atom	NOUN
eurjchem-1844	92	4	in	in	ADP
eurjchem-1844	92	5	these	these	DET
eurjchem-1844	92	6	interactions	interaction	NOUN
eurjchem-1844	92	7	are	be	AUX
eurjchem-1844	92	8	shown	show	VERB
eurjchem-1844	92	9	with	with	ADP
eurjchem-1844	92	10	negative	negative	ADJ
eurjchem-1844	92	11	electrostatic	electrostatic	ADJ
eurjchem-1844	92	12	potentials	potential	NOUN
eurjchem-1844	92	13	(	(	PUNCT
eurjchem-1844	92	14	red	red	ADJ
eurjchem-1844	92	15	regions	region	NOUN
eurjchem-1844	92	16	)	)	PUNCT
eurjchem-1844	92	17	and	and	CCONJ
eurjchem-1844	92	18	donor	donor	NOUN
eurjchem-1844	92	19	atoms	atom	NOUN
eurjchem-1844	92	20	are	be	AUX
eurjchem-1844	92	21	shown	show	VERB
eurjchem-1844	92	22	with	with	ADP
eurjchem-1844	92	23	positive	positive	ADJ
eurjchem-1844	92	24	electrostatic	electrostatic	ADJ
eurjchem-1844	92	25	potentials	potential	NOUN
eurjchem-1844	92	26	(	(	PUNCT
eurjchem-1844	92	27	blue	blue	ADJ
eurjchem-1844	92	28	regions	region	NOUN
eurjchem-1844	92	29	)	)	PUNCT
eurjchem-1844	93	1	[	[	X
eurjchem-1844	93	2	32	32	NUM
eurjchem-1844	93	3	]	]	PUNCT
eurjchem-1844	93	4	.	.	PUNCT
eurjchem-1844	94	1	2.4	2.4	NUM
eurjchem-1844	94	2	.	.	PUNCT
eurjchem-1844	95	1	uv	uv	NOUN
eurjchem-1844	95	2	absorption	absorption	NOUN
eurjchem-1844	95	3	spectroscopy	spectroscopy	NOUN
eurjchem-1844	95	4	absorption	absorption	NOUN
eurjchem-1844	95	5	spectra	spectra	NOUN
eurjchem-1844	95	6	of	of	ADP
eurjchem-1844	95	7	tmq	tmq	PROPN
eurjchem-1844	95	8	was	be	AUX
eurjchem-1844	95	9	recorded	record	VERB
eurjchem-1844	95	10	using	use	VERB
eurjchem-1844	95	11	uv	uv	NOUN
eurjchem-1844	95	12	-	-	PUNCT
eurjchem-1844	95	13	vis	vis	X
eurjchem-1844	95	14	,	,	PUNCT
eurjchem-1844	95	15	nir	nir	X
eurjchem-1844	95	16	(	(	PUNCT
eurjchem-1844	95	17	jasco	jasco	PROPN
eurjchem-1844	95	18	v-670	v-670	PROPN
eurjchem-1844	95	19	,	,	PUNCT
eurjchem-1844	95	20	japan	japan	PROPN
eurjchem-1844	95	21	)	)	PUNCT
eurjchem-1844	95	22	spectrophotometer	spectrophotometer	NOUN
eurjchem-1844	95	23	at	at	ADP
eurjchem-1844	95	24	room	room	NOUN
eurjchem-1844	95	25	temperature	temperature	NOUN
eurjchem-1844	95	26	,	,	PUNCT
eurjchem-1844	95	27	keeping	keep	VERB
eurjchem-1844	95	28	the	the	DET
eurjchem-1844	95	29	concentrations	concentration	NOUN
eurjchem-1844	95	30	of	of	ADP
eurjchem-1844	95	31	compound	compound	NOUN
eurjchem-1844	95	32	1×10	1×10	NUM
eurjchem-1844	95	33	-	-	SYM
eurjchem-1844	95	34	5	5	NUM
eurjchem-1844	95	35	m	m	NOUN
eurjchem-1844	95	36	in	in	ADP
eurjchem-1844	95	37	ethanol	ethanol	NOUN
eurjchem-1844	95	38	and	and	CCONJ
eurjchem-1844	95	39	acetonitrile	acetonitrile	NOUN
eurjchem-1844	95	40	.	.	PUNCT
eurjchem-1844	96	1	2.5	2.5	NUM
eurjchem-1844	96	2	.	.	PUNCT
eurjchem-1844	97	1	cyclic	cyclic	ADJ
eurjchem-1844	97	2	voltammetry	voltammetry	NOUN
eurjchem-1844	97	3	(	(	PUNCT
eurjchem-1844	97	4	cv	cv	NOUN
eurjchem-1844	97	5	)	)	PUNCT
eurjchem-1844	97	6	cyclic	cyclic	ADJ
eurjchem-1844	97	7	voltammetry	voltammetry	NOUN
eurjchem-1844	97	8	(	(	PUNCT
eurjchem-1844	97	9	cv	cv	NOUN
eurjchem-1844	97	10	)	)	PUNCT
eurjchem-1844	97	11	study	study	NOUN
eurjchem-1844	97	12	of	of	ADP
eurjchem-1844	97	13	tmq	tmq	NOUN
eurjchem-1844	97	14	was	be	AUX
eurjchem-1844	97	15	carried	carry	VERB
eurjchem-1844	97	16	out	out	ADP
eurjchem-1844	97	17	using	use	VERB
eurjchem-1844	97	18	an	an	DET
eurjchem-1844	97	19	electrochemicalanalyzer	electrochemicalanalyzer	NOUN
eurjchem-1844	97	20	/	/	SYM
eurjchem-1844	97	21	work	work	NOUN
eurjchem-1844	97	22	station	station	NOUN
eurjchem-1844	97	23	(	(	PUNCT
eurjchem-1844	97	24	model	model	PROPN
eurjchem-1844	97	25	600e	600e	PROPN
eurjchem-1844	97	26	series	series	PROPN
eurjchem-1844	97	27	,	,	PUNCT
eurjchem-1844	97	28	usa	usa	PROPN
eurjchem-1844	97	29	)	)	PUNCT
eurjchem-1844	97	30	at	at	ADP
eurjchem-1844	97	31	room	room	NOUN
eurjchem-1844	97	32	temperature	temperature	NOUN
eurjchem-1844	97	33	.	.	PUNCT
eurjchem-1844	98	1	cv	cv	PROPN
eurjchem-1844	98	2	consists	consist	VERB
eurjchem-1844	98	3	of	of	ADP
eurjchem-1844	98	4	three	three	NUM
eurjchem-1844	98	5	electrode	electrode	NOUN
eurjchem-1844	98	6	system	system	NOUN
eurjchem-1844	98	7	that	that	PRON
eurjchem-1844	98	8	is	be	AUX
eurjchem-1844	98	9	ag	ag	PROPN
eurjchem-1844	98	10	/	/	SYM
eurjchem-1844	98	11	agcl	agcl	NOUN
eurjchem-1844	98	12	reference	reference	NOUN
eurjchem-1844	98	13	electrode	electrode	NOUN
eurjchem-1844	98	14	(	(	PUNCT
eurjchem-1844	98	15	re	re	NOUN
eurjchem-1844	98	16	)	)	PUNCT
eurjchem-1844	98	17	,	,	PUNCT
eurjchem-1844	98	18	platinum	platinum	NOUN
eurjchem-1844	98	19	counter	counter	NOUN
eurjchem-1844	98	20	electrode	electrode	NOUN
eurjchem-1844	98	21	(	(	PUNCT
eurjchem-1844	98	22	ce	ce	PROPN
eurjchem-1844	98	23	)	)	PUNCT
eurjchem-1844	98	24	and	and	CCONJ
eurjchem-1844	98	25	glassy	glassy	NOUN
eurjchem-1844	98	26	carbon	carbon	NOUN
eurjchem-1844	98	27	working	work	VERB
eurjchem-1844	98	28	electrode	electrode	NOUN
eurjchem-1844	98	29	(	(	PUNCT
eurjchem-1844	98	30	we	we	PRON
eurjchem-1844	98	31	)	)	PUNCT
eurjchem-1844	98	32	.	.	PUNCT
eurjchem-1844	99	1	the	the	DET
eurjchem-1844	99	2	cv	cv	PROPN
eurjchem-1844	99	3	measurements	measurement	NOUN
eurjchem-1844	99	4	of	of	ADP
eurjchem-1844	99	5	tmq	tmq	NOUN
eurjchem-1844	99	6	(	(	PUNCT
eurjchem-1844	99	7	1×10	1×10	NUM
eurjchem-1844	99	8	-	-	SYM
eurjchem-1844	99	9	3	3	NUM
eurjchem-1844	99	10	m	m	NOUN
eurjchem-1844	99	11	concentration	concentration	NOUN
eurjchem-1844	99	12	)	)	PUNCT
eurjchem-1844	99	13	were	be	AUX
eurjchem-1844	99	14	obtained	obtain	VERB
eurjchem-1844	99	15	at	at	ADP
eurjchem-1844	99	16	0.1	0.1	NUM
eurjchem-1844	99	17	m	m	NOUN
eurjchem-1844	99	18	with	with	ADP
eurjchem-1844	99	19	tetrabutyl	tetrabutyl	NOUN
eurjchem-1844	99	20	ammonium	ammonium	NOUN
eurjchem-1844	99	21	perchlorate	perchlorate	NOUN
eurjchem-1844	99	22	as	as	ADP
eurjchem-1844	99	23	supporting	support	VERB
eurjchem-1844	99	24	electrolyte	electrolyte	NOUN
eurjchem-1844	99	25	in	in	ADP
eurjchem-1844	99	26	dimethylsulphoxide	dimethylsulphoxide	NOUN
eurjchem-1844	99	27	(	(	PUNCT
eurjchem-1844	99	28	acetonitrile	acetonitrile	ADJ
eurjchem-1844	99	29	)	)	PUNCT
eurjchem-1844	99	30	solvent	solvent	NOUN
eurjchem-1844	99	31	with	with	ADP
eurjchem-1844	99	32	a	a	DET
eurjchem-1844	99	33	scan	scan	ADJ
eurjchem-1844	99	34	rate	rate	NOUN
eurjchem-1844	99	35	100	100	NUM
eurjchem-1844	99	36	mv	mv	PROPN
eurjchem-1844	99	37	/	/	SYM
eurjchem-1844	99	38	s.	s.	PROPN
eurjchem-1844	99	39	2.6	2.6	NUM
eurjchem-1844	99	40	.	.	PUNCT
eurjchem-1844	100	1	density	density	NOUN
eurjchem-1844	100	2	functional	functional	ADJ
eurjchem-1844	100	3	theory	theory	NOUN
eurjchem-1844	100	4	(	(	PUNCT
eurjchem-1844	100	5	dft	dft	NOUN
eurjchem-1844	100	6	)	)	PUNCT
eurjchem-1844	100	7	calculations	calculation	NOUN
eurjchem-1844	100	8	the	the	DET
eurjchem-1844	100	9	dft	dft	PROPN
eurjchem-1844	100	10	calculations	calculation	NOUN
eurjchem-1844	100	11	were	be	AUX
eurjchem-1844	100	12	performed	perform	VERB
eurjchem-1844	100	13	using	use	VERB
eurjchem-1844	100	14	gaussian	gaussian	ADJ
eurjchem-1844	100	15	09	09	NUM
eurjchem-1844	100	16	software	software	NOUN
eurjchem-1844	100	17	package	package	NOUN
eurjchem-1844	100	18	[	[	X
eurjchem-1844	100	19	33	33	NUM
eurjchem-1844	100	20	]	]	PUNCT
eurjchem-1844	100	21	.	.	PUNCT
eurjchem-1844	101	1	the	the	DET
eurjchem-1844	101	2	potential	potential	ADJ
eurjchem-1844	101	3	energy	energy	NOUN
eurjchem-1844	101	4	surface	surface	NOUN
eurjchem-1844	101	5	scan	scan	NOUN
eurjchem-1844	101	6	has	have	AUX
eurjchem-1844	101	7	been	be	AUX
eurjchem-1844	101	8	carried	carry	VERB
eurjchem-1844	101	9	out	out	ADP
eurjchem-1844	101	10	with	with	ADP
eurjchem-1844	101	11	(	(	PUNCT
eurjchem-1844	101	12	hartree	hartree	ADV
eurjchem-1844	101	13	-	-	PUNCT
eurjchem-1844	101	14	fock	fock	ADJ
eurjchem-1844	101	15	)	)	PUNCT
eurjchem-1844	101	16	hf/6	hf/6	NOUN
eurjchem-1844	101	17	-	-	PUNCT
eurjchem-1844	101	18	31	31	NUM
eurjchem-1844	101	19	g	g	NOUN
eurjchem-1844	101	20	level	level	NOUN
eurjchem-1844	101	21	to	to	PART
eurjchem-1844	101	22	place	place	VERB
eurjchem-1844	101	23	the	the	DET
eurjchem-1844	101	24	molecule	molecule	NOUN
eurjchem-1844	101	25	at	at	ADP
eurjchem-1844	101	26	local	local	ADJ
eurjchem-1844	101	27	minima	minima	PROPN
eurjchem-1844	101	28	.	.	PUNCT
eurjchem-1844	102	1	the	the	DET
eurjchem-1844	102	2	geometry	geometry	NOUN
eurjchem-1844	102	3	at	at	ADP
eurjchem-1844	102	4	local	local	ADJ
eurjchem-1844	102	5	minima	minima	NOUN
eurjchem-1844	102	6	has	have	AUX
eurjchem-1844	102	7	been	be	AUX
eurjchem-1844	102	8	assumed	assume	VERB
eurjchem-1844	102	9	as	as	ADP
eurjchem-1844	102	10	starting	start	VERB
eurjchem-1844	102	11	point	point	NOUN
eurjchem-1844	102	12	for	for	ADP
eurjchem-1844	102	13	the	the	DET
eurjchem-1844	102	14	calculation	calculation	NOUN
eurjchem-1844	102	15	by	by	ADP
eurjchem-1844	102	16	utilizing	utilize	VERB
eurjchem-1844	102	17	becke	becke	NOUN
eurjchem-1844	102	18	’s	’s	PART
eurjchem-1844	102	19	three	three	NUM
eurjchem-1844	102	20	parameter	parameter	NOUN
eurjchem-1844	102	21	hybrid	hybrid	ADJ
eurjchem-1844	102	22	model	model	NOUN
eurjchem-1844	102	23	with	with	ADP
eurjchem-1844	102	24	the	the	DET
eurjchem-1844	102	25	leeyang	leeyang	NOUN
eurjchem-1844	102	26	-	-	PUNCT
eurjchem-1844	102	27	parr	parr	NOUN
eurjchem-1844	102	28	correlation	correlation	NOUN
eurjchem-1844	102	29	functional	functional	ADJ
eurjchem-1844	102	30	(	(	PUNCT
eurjchem-1844	102	31	b3lyp	b3lyp	NOUN
eurjchem-1844	102	32	)	)	PUNCT
eurjchem-1844	102	33	method	method	NOUN
eurjchem-1844	102	34	[	[	X
eurjchem-1844	102	35	34,35	34,35	NOUN
eurjchem-1844	102	36	]	]	PUNCT
eurjchem-1844	102	37	.	.	PUNCT
eurjchem-1844	103	1	the	the	DET
eurjchem-1844	103	2	geometry	geometry	NOUN
eurjchem-1844	103	3	is	be	AUX
eurjchem-1844	103	4	optimized	optimize	VERB
eurjchem-1844	103	5	with	with	ADP
eurjchem-1844	103	6	6	6	NUM
eurjchem-1844	103	7	-	-	SYM
eurjchem-1844	103	8	31++g(d	31++g(d	NUM
eurjchem-1844	103	9	,	,	PUNCT
eurjchem-1844	103	10	p	p	NOUN
eurjchem-1844	103	11	)	)	PUNCT
eurjchem-1844	103	12	and	and	CCONJ
eurjchem-1844	103	13	6	6	NUM
eurjchem-1844	103	14	-	-	SYM
eurjchem-1844	103	15	311++g(2d	311++g(2d	NUM
eurjchem-1844	103	16	,	,	PUNCT
eurjchem-1844	103	17	p	p	NOUN
eurjchem-1844	103	18	)	)	PUNCT
eurjchem-1844	103	19	basis	basis	NOUN
eurjchem-1844	103	20	sets	set	NOUN
eurjchem-1844	103	21	for	for	ADP
eurjchem-1844	103	22	comparison	comparison	NOUN
eurjchem-1844	103	23	with	with	ADP
eurjchem-1844	103	24	xrd	xrd	PROPN
eurjchem-1844	103	25	data	data	PROPN
eurjchem-1844	103	26	.	.	PUNCT
eurjchem-1844	104	1	the	the	DET
eurjchem-1844	104	2	homo	homo	NOUN
eurjchem-1844	104	3	(	(	PUNCT
eurjchem-1844	104	4	ehomo	ehomo	ADJ
eurjchem-1844	104	5	)	)	PUNCT
eurjchem-1844	104	6	,	,	PUNCT
eurjchem-1844	104	7	lumo	lumo	NOUN
eurjchem-1844	104	8	(	(	PUNCT
eurjchem-1844	104	9	elumo	elumo	ADJ
eurjchem-1844	104	10	)	)	PUNCT
eurjchem-1844	104	11	energy	energy	NOUN
eurjchem-1844	104	12	levels	level	NOUN
eurjchem-1844	104	13	and	and	CCONJ
eurjchem-1844	104	14	energy	energy	NOUN
eurjchem-1844	104	15	gap	gap	NOUN
eurjchem-1844	104	16	(	(	PUNCT
eurjchem-1844	104	17	eg	eg	NOUN
eurjchem-1844	104	18	)	)	PUNCT
eurjchem-1844	104	19	were	be	AUX
eurjchem-1844	104	20	calculated	calculate	VERB
eurjchem-1844	104	21	by	by	ADP
eurjchem-1844	104	22	td	td	NOUN
eurjchem-1844	104	23	-	-	PUNCT
eurjchem-1844	104	24	dft	dft	NOUN
eurjchem-1844	104	25	in	in	ADP
eurjchem-1844	104	26	gas	gas	NOUN
eurjchem-1844	104	27	phase	phase	NOUN
eurjchem-1844	104	28	and	and	CCONJ
eurjchem-1844	104	29	in	in	ADP
eurjchem-1844	104	30	two	two	NUM
eurjchem-1844	104	31	different	different	ADJ
eurjchem-1844	104	32	solvents	solvent	NOUN
eurjchem-1844	104	33	using	use	VERB
eurjchem-1844	104	34	6	6	NUM
eurjchem-1844	104	35	-	-	SYM
eurjchem-1844	104	36	311++g(2d	311++g(2d	NUM
eurjchem-1844	104	37	,	,	PUNCT
eurjchem-1844	104	38	p	p	NOUN
eurjchem-1844	104	39	)	)	PUNCT
eurjchem-1844	104	40	basis	basis	NOUN
eurjchem-1844	104	41	set	set	NOUN
eurjchem-1844	104	42	.	.	PUNCT
eurjchem-1844	105	1	the	the	DET
eurjchem-1844	105	2	nbo	nbo	PROPN
eurjchem-1844	105	3	analysis	analysis	NOUN
eurjchem-1844	105	4	was	be	AUX
eurjchem-1844	105	5	performed	perform	VERB
eurjchem-1844	105	6	using	use	VERB
eurjchem-1844	105	7	nbo	nbo	PROPN
eurjchem-1844	105	8	3.1	3.1	NUM
eurjchem-1844	105	9	program	program	NOUN
eurjchem-1844	105	10	[	[	X
eurjchem-1844	105	11	36	36	NUM
eurjchem-1844	105	12	]	]	PUNCT
eurjchem-1844	105	13	as	as	SCONJ
eurjchem-1844	105	14	implemented	implement	VERB
eurjchem-1844	105	15	in	in	ADP
eurjchem-1844	105	16	the	the	DET
eurjchem-1844	105	17	gaussian	gaussian	ADJ
eurjchem-1844	105	18	09	09	NUM
eurjchem-1844	105	19	package	package	NOUN
eurjchem-1844	105	20	at	at	ADP
eurjchem-1844	105	21	the	the	DET
eurjchem-1844	105	22	dft	dft	PROPN
eurjchem-1844	105	23	/	/	SYM
eurjchem-1844	105	24	b3lyp	b3lyp	NOUN
eurjchem-1844	105	25	level	level	NOUN
eurjchem-1844	105	26	using	use	VERB
eurjchem-1844	105	27	6311++g(2d	6311++g(2d	PROPN
eurjchem-1844	105	28	,	,	PUNCT
eurjchem-1844	105	29	p	p	NOUN
eurjchem-1844	105	30	)	)	PUNCT
eurjchem-1844	105	31	basis	basis	NOUN
eurjchem-1844	105	32	set.the	set.the	DET
eurjchem-1844	105	33	molecular	molecular	ADJ
eurjchem-1844	105	34	electrostatic	electrostatic	ADJ
eurjchem-1844	105	35	potential	potential	ADJ
eurjchem-1844	105	36	surfaces	surface	NOUN
eurjchem-1844	105	37	(	(	PUNCT
eurjchem-1844	105	38	meps	mep	NOUN
eurjchem-1844	105	39	)	)	PUNCT
eurjchem-1844	105	40	and	and	CCONJ
eurjchem-1844	105	41	the	the	DET
eurjchem-1844	105	42	mulliken	mulliken	NOUN
eurjchem-1844	105	43	charge	charge	NOUN
eurjchem-1844	105	44	distributions	distribution	NOUN
eurjchem-1844	105	45	of	of	ADP
eurjchem-1844	105	46	the	the	DET
eurjchem-1844	105	47	title	title	NOUN
eurjchem-1844	105	48	molecule	molecule	NOUN
eurjchem-1844	105	49	were	be	AUX
eurjchem-1844	105	50	obtained	obtain	VERB
eurjchem-1844	105	51	from	from	ADP
eurjchem-1844	105	52	the	the	DET
eurjchem-1844	105	53	population	population	NOUN
eurjchem-1844	105	54	analysis	analysis	NOUN
eurjchem-1844	105	55	calculations	calculation	NOUN
eurjchem-1844	105	56	and	and	CCONJ
eurjchem-1844	105	57	visualized	visualize	VERB
eurjchem-1844	105	58	using	use	VERB
eurjchem-1844	105	59	gauss	gauss	ADJ
eurjchem-1844	105	60	view	view	NOUN
eurjchem-1844	105	61	5	5	NUM
eurjchem-1844	106	1	[	[	X
eurjchem-1844	106	2	37	37	NUM
eurjchem-1844	106	3	]	]	PUNCT
eurjchem-1844	106	4	.	.	PUNCT
eurjchem-1844	107	1	2.7	2.7	NUM
eurjchem-1844	107	2	.	.	PUNCT
eurjchem-1844	108	1	molecular	molecular	ADJ
eurjchem-1844	108	2	electrostatic	electrostatic	ADJ
eurjchem-1844	108	3	potential	potential	NOUN
eurjchem-1844	108	4	the	the	DET
eurjchem-1844	108	5	molecular	molecular	ADJ
eurjchem-1844	108	6	electrostatic	electrostatic	ADJ
eurjchem-1844	108	7	potential	potential	NOUN
eurjchem-1844	108	8	(	(	PUNCT
eurjchem-1844	108	9	mep	mep	PROPN
eurjchem-1844	108	10	)	)	PUNCT
eurjchem-1844	108	11	surface	surface	NOUN
eurjchem-1844	108	12	was	be	AUX
eurjchem-1844	108	13	determined	determine	VERB
eurjchem-1844	108	14	by	by	ADP
eurjchem-1844	108	15	dft	dft	NOUN
eurjchem-1844	108	16	level	level	NOUN
eurjchem-1844	108	17	in	in	ADP
eurjchem-1844	108	18	order	order	NOUN
eurjchem-1844	108	19	to	to	PART
eurjchem-1844	108	20	know	know	VERB
eurjchem-1844	108	21	the	the	DET
eurjchem-1844	108	22	relative	relative	ADJ
eurjchem-1844	108	23	polarity	polarity	NOUN
eurjchem-1844	108	24	of	of	ADP
eurjchem-1844	108	25	the	the	DET
eurjchem-1844	108	26	molecule	molecule	NOUN
eurjchem-1844	108	27	.	.	PUNCT
eurjchem-1844	109	1	mep	mep	PROPN
eurjchem-1844	109	2	is	be	AUX
eurjchem-1844	109	3	formed	form	VERB
eurjchem-1844	109	4	by	by	ADP
eurjchem-1844	109	5	the	the	DET
eurjchem-1844	109	6	nuclei	nucleus	NOUN
eurjchem-1844	109	7	and	and	CCONJ
eurjchem-1844	109	8	the	the	DET
eurjchem-1844	109	9	electrons	electron	NOUN
eurjchem-1844	109	10	(	(	PUNCT
eurjchem-1844	109	11	treated	treat	VERB
eurjchem-1844	109	12	as	as	ADP
eurjchem-1844	109	13	static	static	ADJ
eurjchem-1844	109	14	distribution	distribution	NOUN
eurjchem-1844	109	15	of	of	ADP
eurjchem-1844	109	16	charge	charge	NOUN
eurjchem-1844	109	17	)	)	PUNCT
eurjchem-1844	109	18	and	and	CCONJ
eurjchem-1844	109	19	is	be	AUX
eurjchem-1844	109	20	typically	typically	ADV
eurjchem-1844	109	21	visualized	visualize	VERB
eurjchem-1844	109	22	through	through	ADP
eurjchem-1844	109	23	its	its	PRON
eurjchem-1844	109	24	values	value	NOUN
eurjchem-1844	109	25	on	on	ADP
eurjchem-1844	109	26	the	the	DET
eurjchem-1844	109	27	molecular	molecular	ADJ
eurjchem-1844	109	28	electron	electron	NOUN
eurjchem-1844	109	29	density	density	NOUN
eurjchem-1844	109	30	.	.	PUNCT
eurjchem-1844	110	1	mep	mep	PROPN
eurjchem-1844	110	2	mapping	mapping	NOUN
eurjchem-1844	110	3	is	be	AUX
eurjchem-1844	110	4	very	very	ADV
eurjchem-1844	110	5	helpful	helpful	ADJ
eurjchem-1844	110	6	descriptor	descriptor	NOUN
eurjchem-1844	110	7	in	in	ADP
eurjchem-1844	110	8	understanding	understand	VERB
eurjchem-1844	110	9	sites	site	NOUN
eurjchem-1844	110	10	for	for	ADP
eurjchem-1844	110	11	relative	relative	ADJ
eurjchem-1844	110	12	reactivity	reactivity	NOUN
eurjchem-1844	110	13	towards	towards	ADP
eurjchem-1844	110	14	electrophilic	electrophilic	ADJ
eurjchem-1844	110	15	and	and	CCONJ
eurjchem-1844	110	16	nucleophilic	nucleophilic	ADJ
eurjchem-1844	110	17	[	[	X
eurjchem-1844	110	18	38	38	NUM
eurjchem-1844	110	19	]	]	PUNCT
eurjchem-1844	110	20	attacks	attack	NOUN
eurjchem-1844	110	21	,	,	PUNCT
eurjchem-1844	110	22	in	in	ADP
eurjchem-1844	110	23	studies	study	NOUN
eurjchem-1844	110	24	of	of	ADP
eurjchem-1844	110	25	biological	biological	ADJ
eurjchem-1844	110	26	identification	identification	NOUN
eurjchem-1844	110	27	as	as	ADV
eurjchem-1844	110	28	well	well	ADV
eurjchem-1844	110	29	as	as	ADP
eurjchem-1844	110	30	hydrogen	hydrogen	NOUN
eurjchem-1844	110	31	bonding	bonding	NOUN
eurjchem-1844	110	32	interactions	interaction	NOUN
eurjchem-1844	110	33	[	[	X
eurjchem-1844	110	34	39,40	39,40	NUM
eurjchem-1844	110	35	]	]	PUNCT
eurjchem-1844	110	36	.	.	PUNCT
eurjchem-1844	111	1	the	the	DET
eurjchem-1844	111	2	electrostatic	electrostatic	ADJ
eurjchem-1844	111	3	potential	potential	ADJ
eurjchem-1844	111	4	v(r	v(r	NOUN
eurjchem-1844	111	5	)	)	PUNCT
eurjchem-1844	111	6	has	have	AUX
eurjchem-1844	111	7	been	be	AUX
eurjchem-1844	111	8	mainly	mainly	ADV
eurjchem-1844	111	9	useful	useful	ADJ
eurjchem-1844	111	10	as	as	ADP
eurjchem-1844	111	11	sign	sign	NOUN
eurjchem-1844	111	12	of	of	ADP
eurjchem-1844	111	13	the	the	DET
eurjchem-1844	111	14	regions	region	NOUN
eurjchem-1844	111	15	or	or	CCONJ
eurjchem-1844	111	16	sites	site	NOUN
eurjchem-1844	111	17	of	of	ADP
eurjchem-1844	111	18	a	a	DET
eurjchem-1844	111	19	molecule	molecule	NOUN
eurjchem-1844	111	20	to	to	PART
eurjchem-1844	111	21	which	which	PRON
eurjchem-1844	111	22	an	an	DET
eurjchem-1844	111	23	approaching	approach	VERB
eurjchem-1844	111	24	electrophile	electrophile	NOUN
eurjchem-1844	111	25	is	be	AUX
eurjchem-1844	111	26	primarily	primarily	ADV
eurjchem-1844	111	27	attracted	attract	VERB
eurjchem-1844	111	28	,	,	PUNCT
eurjchem-1844	111	29	and	and	CCONJ
eurjchem-1844	111	30	is	be	AUX
eurjchem-1844	111	31	also	also	ADV
eurjchem-1844	111	32	well	well	ADV
eurjchem-1844	111	33	matched	match	VERB
eurjchem-1844	111	34	for	for	ADP
eurjchem-1844	111	35	analyzing	analyze	VERB
eurjchem-1844	111	36	processes	process	NOUN
eurjchem-1844	111	37	based	base	VERB
eurjchem-1844	111	38	on	on	ADP
eurjchem-1844	111	39	the	the	DET
eurjchem-1844	111	40	“	"	PUNCT
eurjchem-1844	111	41	recognition	recognition	NOUN
eurjchem-1844	111	42	”	"	PUNCT
eurjchem-1844	111	43	of	of	ADP
eurjchem-1844	111	44	one	one	NUM
eurjchem-1844	111	45	molecule	molecule	NOUN
eurjchem-1844	111	46	by	by	ADP
eurjchem-1844	111	47	another	another	PRON
eurjchem-1844	111	48	,	,	PUNCT
eurjchem-1844	111	49	as	as	ADP
eurjchem-1844	111	50	in	in	ADP
eurjchem-1844	111	51	enzyme	enzyme	NOUN
eurjchem-1844	111	52	-	-	PUNCT
eurjchem-1844	111	53	substrate	substrate	NOUN
eurjchem-1844	111	54	,	,	PUNCT
eurjchem-1844	111	55	drug	drug	NOUN
eurjchem-1844	111	56	-	-	PUNCT
eurjchem-1844	111	57	receptor	receptor	NOUN
eurjchem-1844	111	58	,	,	PUNCT
eurjchem-1844	111	59	and	and	CCONJ
eurjchem-1844	111	60	interactions	interaction	NOUN
eurjchem-1844	111	61	,	,	PUNCT
eurjchem-1844	111	62	since	since	SCONJ
eurjchem-1844	111	63	it	it	PRON
eurjchem-1844	111	64	is	be	AUX
eurjchem-1844	111	65	through	through	ADP
eurjchem-1844	111	66	their	their	PRON
eurjchem-1844	111	67	potentials	potential	NOUN
eurjchem-1844	111	68	that	that	SCONJ
eurjchem-1844	111	69	the	the	DET
eurjchem-1844	111	70	two	two	NUM
eurjchem-1844	111	71	species	specie	NOUN
eurjchem-1844	111	72	initially	initially	ADV
eurjchem-1844	111	73	“	"	PUNCT
eurjchem-1844	111	74	see	see	VERB
eurjchem-1844	111	75	”	"	PUNCT
eurjchem-1844	111	76	each	each	DET
eurjchem-1844	111	77	other	other	ADJ
eurjchem-1844	112	1	[	[	X
eurjchem-1844	112	2	41,42	41,42	NOUN
eurjchem-1844	112	3	]	]	PUNCT
eurjchem-1844	112	4	.	.	PUNCT
eurjchem-1844	113	1	3	3	X
eurjchem-1844	113	2	.	.	NOUN
eurjchem-1844	113	3	results	result	NOUN
eurjchem-1844	113	4	and	and	CCONJ
eurjchem-1844	113	5	discussion	discussion	NOUN
eurjchem-1844	113	6	3.1	3.1	NUM
eurjchem-1844	113	7	.	.	PUNCT
eurjchem-1844	114	1	description	description	NOUN
eurjchem-1844	114	2	of	of	ADP
eurjchem-1844	114	3	the	the	DET
eurjchem-1844	114	4	crystal	crystal	NOUN
eurjchem-1844	114	5	structure	structure	NOUN
eurjchem-1844	114	6	the	the	DET
eurjchem-1844	114	7	ortep	ortep	NOUN
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eurjchem-1844	114	9	tmq	tmq	NOUN
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eurjchem-1844	114	12	ellipsoids	ellipsoid	NOUN
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eurjchem-1844	114	14	drawn	draw	VERB
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eurjchem-1844	114	16	50	50	NUM
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eurjchem-1844	114	22	1	1	NUM
eurjchem-1844	114	23	.	.	PUNCT
eurjchem-1844	115	1	the	the	DET
eurjchem-1844	115	2	title	title	NOUN
eurjchem-1844	115	3	molecule	molecule	NOUN
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eurjchem-1844	115	5	in	in	ADP
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eurjchem-1844	115	7	crystal	crystal	NOUN
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eurjchem-1844	115	9	(	(	PUNCT
eurjchem-1844	115	10	space	space	NOUN
eurjchem-1844	115	11	group	group	NOUN
eurjchem-1844	115	12	p21	p21	PROPN
eurjchem-1844	115	13	/	/	SYM
eurjchem-1844	115	14	n	n	CCONJ
eurjchem-1844	115	15	)	)	PUNCT
eurjchem-1844	115	16	with	with	ADP
eurjchem-1844	115	17	unit	unit	NOUN
eurjchem-1844	115	18	cell	cell	NOUN
eurjchem-1844	115	19	dimensions	dimension	NOUN
eurjchem-1844	115	20	a	a	DET
eurjchem-1844	115	21	=	=	SYM
eurjchem-1844	115	22	7.3314(15	7.3314(15	NUM
eurjchem-1844	115	23	)	)	PUNCT
eurjchem-1844	115	24	å	å	PROPN
eurjchem-1844	115	25	,	,	PUNCT
eurjchem-1844	115	26	b	b	X
eurjchem-1844	115	27	=	=	SYM
eurjchem-1844	115	28	12.459(3	12.459(3	NUM
eurjchem-1844	115	29	)	)	PUNCT
eurjchem-1844	115	30	å	å	PROPN
eurjchem-1844	115	31	,	,	PUNCT
eurjchem-1844	115	32	c	c	NOUN
eurjchem-1844	115	33	=	=	SYM
eurjchem-1844	115	34	18.948(4	18.948(4	NUM
eurjchem-1844	115	35	)	)	PUNCT
eurjchem-1844	115	36	å	å	NOUN
eurjchem-1844	115	37	,	,	PUNCT
eurjchem-1844	115	38	β	β	X
eurjchem-1844	115	39	=	=	SYM
eurjchem-1844	115	40	98.322(9	98.322(9	NUM
eurjchem-1844	115	41	)	)	PUNCT
eurjchem-1844	115	42	°	°	NOUN
eurjchem-1844	115	43	and	and	CCONJ
eurjchem-1844	115	44	z	z	NOUN
eurjchem-1844	115	45	=	=	SYM
eurjchem-1844	115	46	4	4	X
eurjchem-1844	115	47	.	.	NOUN
eurjchem-1844	115	48	crystallographic	crystallographic	ADJ
eurjchem-1844	115	49	data	datum	NOUN
eurjchem-1844	115	50	,	,	PUNCT
eurjchem-1844	115	51	details	detail	NOUN
eurjchem-1844	115	52	of	of	ADP
eurjchem-1844	115	53	the	the	DET
eurjchem-1844	115	54	data	datum	NOUN
eurjchem-1844	115	55	collections	collection	NOUN
eurjchem-1844	115	56	and	and	CCONJ
eurjchem-1844	115	57	structure	structure	NOUN
eurjchem-1844	115	58	refinement	refinement	NOUN
eurjchem-1844	115	59	parameters	parameter	NOUN
eurjchem-1844	115	60	of	of	ADP
eurjchem-1844	115	61	the	the	DET
eurjchem-1844	115	62	compoundtmq	compoundtmq	NOUN
eurjchem-1844	115	63	were	be	AUX
eurjchem-1844	115	64	determined	determine	VERB
eurjchem-1844	115	65	.	.	PUNCT
eurjchem-1844	116	1	the	the	DET
eurjchem-1844	116	2	resulted	result	VERB
eurjchem-1844	116	3	all	all	DET
eurjchem-1844	116	4	bond	bond	NOUN
eurjchem-1844	116	5	lengths	length	NOUN
eurjchem-1844	116	6	,	,	PUNCT
eurjchem-1844	116	7	bond	bond	NOUN
eurjchem-1844	116	8	angles	angle	NOUN
eurjchem-1844	116	9	and	and	CCONJ
eurjchem-1844	116	10	dihedral	dihedral	ADJ
eurjchem-1844	116	11	angles	angle	NOUN
eurjchem-1844	116	12	are	be	AUX
eurjchem-1844	116	13	in	in	ADP
eurjchem-1844	116	14	good	good	ADJ
eurjchem-1844	116	15	agreement	agreement	NOUN
eurjchem-1844	116	16	with	with	ADP
eurjchem-1844	116	17	the	the	DET
eurjchem-1844	116	18	calculated	calculated	ADJ
eurjchem-1844	116	19	values	value	NOUN
eurjchem-1844	116	20	,	,	PUNCT
eurjchem-1844	116	21	and	and	CCONJ
eurjchem-1844	116	22	tabulated	tabulate	VERB
eurjchem-1844	116	23	in	in	ADP
eurjchem-1844	116	24	tables	table	NOUN
eurjchem-1844	116	25	2	2	NUM
eurjchem-1844	116	26	-	-	SYM
eurjchem-1844	116	27	4	4	NUM
eurjchem-1844	116	28	,	,	PUNCT
eurjchem-1844	116	29	respectively	respectively	ADV
eurjchem-1844	116	30	.	.	PUNCT
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eurjchem-1844	117	2	–	–	PUNCT
eurjchem-1844	117	3	european	european	ADJ
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eurjchem-1844	117	6	chemistry	chemistry	NOUN
eurjchem-1844	117	7	–	–	PUNCT
eurjchem-1844	117	8	cc	cc	NOUN
eurjchem-1844	117	9	by	by	ADP
eurjchem-1844	117	10	nc	nc	PROPN
eurjchem-1844	117	11	–	–	PUNCT
eurjchem-1844	117	12	doi	doi	NOUN
eurjchem-1844	117	13	:	:	PUNCT
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eurjchem-1844	117	15	/	/	SYM
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eurjchem-1844	117	17	-	-	PUNCT
eurjchem-1844	117	18	294.1844	294.1844	NUM
eurjchem-1844	117	19	284	284	NUM
eurjchem-1844	117	20	somagond	somagond	NOUN
eurjchem-1844	117	21	et	et	PROPN
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eurjchem-1844	117	24	/	/	SYM
eurjchem-1844	117	25	european	european	PROPN
eurjchem-1844	117	26	journal	journal	PROPN
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eurjchem-1844	117	28	chemistry	chemistry	NOUN
eurjchem-1844	117	29	10	10	NUM
eurjchem-1844	117	30	(	(	PUNCT
eurjchem-1844	117	31	4	4	NUM
eurjchem-1844	117	32	)	)	PUNCT
eurjchem-1844	117	33	(	(	PUNCT
eurjchem-1844	117	34	2019	2019	NUM
eurjchem-1844	117	35	)	)	PUNCT
eurjchem-1844	117	36	281	281	NUM
eurjchem-1844	117	37	-	-	SYM
eurjchem-1844	117	38	294	294	NUM
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eurjchem-1844	117	40	2	2	NUM
eurjchem-1844	117	41	.	.	PUNCT
eurjchem-1844	117	42	experimental	experimental	ADJ
eurjchem-1844	117	43	and	and	CCONJ
eurjchem-1844	117	44	calculated	calculated	ADJ
eurjchem-1844	117	45	bond	bond	NOUN
eurjchem-1844	117	46	lengths	length	NOUN
eurjchem-1844	117	47	(	(	PUNCT
eurjchem-1844	117	48	å	å	NOUN
eurjchem-1844	117	49	)	)	PUNCT
eurjchem-1844	117	50	for	for	ADP
eurjchem-1844	117	51	tmq	tmq	PROPN
eurjchem-1844	117	52	.	.	PUNCT
eurjchem-1844	118	1	atoms	atom	NOUN
eurjchem-1844	118	2	experimental	experimental	ADJ
eurjchem-1844	118	3	calculated	calculate	VERB
eurjchem-1844	118	4	(	(	PUNCT
eurjchem-1844	118	5	b3lyp/6	b3lyp/6	NOUN
eurjchem-1844	118	6	-	-	X
eurjchem-1844	118	7	31	31	NUM
eurjchem-1844	119	1	+	+	PROPN
eurjchem-1844	119	2	+	+	ADJ
eurjchem-1844	119	3	g(d	g(d	PROPN
eurjchem-1844	119	4	,	,	PUNCT
eurjchem-1844	119	5	p	p	NOUN
eurjchem-1844	119	6	)	)	PUNCT
eurjchem-1844	119	7	)	)	PUNCT
eurjchem-1844	119	8	calculated	calculate	VERB
eurjchem-1844	119	9	(	(	PUNCT
eurjchem-1844	119	10	b3lyp/6	b3lyp/6	NOUN
eurjchem-1844	119	11	-	-	X
eurjchem-1844	119	12	311	311	NUM
eurjchem-1844	119	13	+	+	ADJ
eurjchem-1844	119	14	+	+	NOUN
eurjchem-1844	119	15	g(2d	g(2d	ADJ
eurjchem-1844	119	16	,	,	PUNCT
eurjchem-1844	119	17	p	p	NOUN
eurjchem-1844	119	18	)	)	PUNCT
eurjchem-1844	119	19	)	)	PUNCT
eurjchem-1844	119	20	cl1	cl1	NOUN
eurjchem-1844	119	21	-	-	PUNCT
eurjchem-1844	119	22	cl1	cl1	NOUN
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eurjchem-1844	119	24	)	)	PUNCT
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eurjchem-1844	119	27	o2	o2	PROPN
eurjchem-1844	119	28	-	-	PUNCT
eurjchem-1844	119	29	c19	c19	NOUN
eurjchem-1844	119	30	1.420(5	1.420(5	NUM
eurjchem-1844	119	31	)	)	PUNCT
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eurjchem-1844	119	34	o2	o2	PROPN
eurjchem-1844	119	35	-	-	PUNCT
eurjchem-1844	119	36	c17	c17	NOUN
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eurjchem-1844	119	38	)	)	PUNCT
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eurjchem-1844	119	40	1.358	1.358	NUM
eurjchem-1844	119	41	n4	n4	PROPN
eurjchem-1844	119	42	-	-	PUNCT
eurjchem-1844	119	43	c11	c11	NOUN
eurjchem-1844	119	44	1.294(5	1.294(5	NUM
eurjchem-1844	119	45	)	)	PUNCT
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eurjchem-1844	119	48	n4	n4	PROPN
eurjchem-1844	119	49	-	-	PUNCT
eurjchem-1844	119	50	c12	c12	PROPN
eurjchem-1844	119	51	1.354(4	1.354(4	NUM
eurjchem-1844	119	52	)	)	PUNCT
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eurjchem-1844	119	56	-	-	PUNCT
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eurjchem-1844	119	59	)	)	PUNCT
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eurjchem-1844	119	62	n1	n1	ADJ
eurjchem-1844	119	63	-	-	PUNCT
eurjchem-1844	119	64	n2	n2	ADJ
eurjchem-1844	119	65	1.395(4	1.395(4	NOUN
eurjchem-1844	119	66	)	)	PUNCT
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eurjchem-1844	119	69	n1	n1	PROPN
eurjchem-1844	119	70	-	-	PUNCT
eurjchem-1844	119	71	c7	c7	PROPN
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eurjchem-1844	119	73	)	)	PUNCT
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eurjchem-1844	119	76	n1	n1	PROPN
eurjchem-1844	119	77	-	-	PUNCT
eurjchem-1844	119	78	c6	c6	PROPN
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eurjchem-1844	119	80	)	)	PUNCT
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eurjchem-1844	119	83	n2	n2	ADJ
eurjchem-1844	119	84	-	-	PUNCT
eurjchem-1844	119	85	c8	c8	PROPN
eurjchem-1844	119	86	1.275(4	1.275(4	NUM
eurjchem-1844	119	87	)	)	PUNCT
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eurjchem-1844	119	91	-	-	PUNCT
eurjchem-1844	119	92	c18	c18	NOUN
eurjchem-1844	119	93	1.360(5	1.360(5	NUM
eurjchem-1844	119	94	)	)	PUNCT
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eurjchem-1844	119	97	c17	c17	NOUN
eurjchem-1844	119	98	-	-	PUNCT
eurjchem-1844	119	99	c16	c16	PROPN
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eurjchem-1844	119	101	)	)	PUNCT
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eurjchem-1844	119	106	c13	c13	PROPN
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eurjchem-1844	119	112	-	-	PUNCT
eurjchem-1844	119	113	c14	c14	PROPN
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eurjchem-1844	119	115	)	)	PUNCT
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eurjchem-1844	119	118	c13	c13	PROPN
eurjchem-1844	119	119	-	-	PUNCT
eurjchem-1844	119	120	c12	c12	PROPN
eurjchem-1844	119	121	1.411(5	1.411(5	NUM
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eurjchem-1844	119	127	c10	c10	VERB
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eurjchem-1844	119	147	-	-	PUNCT
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eurjchem-1844	119	155	c7	c7	PROPN
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eurjchem-1844	121	9	(	(	PUNCT
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eurjchem-1844	121	83	o2	o2	PROPN
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eurjchem-1844	121	87	c16	c16	PROPN
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eurjchem-1844	121	89	)	)	PUNCT
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eurjchem-1844	121	96	c16	c16	PROPN
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eurjchem-1844	121	114	c12	c12	PROPN
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eurjchem-1844	121	123	c18	c18	NOUN
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eurjchem-1844	121	167	-	-	PUNCT
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eurjchem-1844	121	213	n1	n1	PROPN
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eurjchem-1844	121	222	n3	n3	NOUN
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eurjchem-1844	121	230	-	-	PUNCT
eurjchem-1844	121	231	n1	n1	PROPN
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eurjchem-1844	122	3	c5	c5	PROPN
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eurjchem-1844	122	5	c6	c6	PROPN
eurjchem-1844	122	6	-	-	PUNCT
eurjchem-1844	122	7	c1	c1	NOUN
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eurjchem-1844	122	23	c5	c5	PROPN
eurjchem-1844	122	24	-	-	PUNCT
eurjchem-1844	122	25	c4	c4	NOUN
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eurjchem-1844	122	32	c4	c4	NOUN
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eurjchem-1844	122	43	c4	c4	PROPN
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eurjchem-1844	122	97	c13	c13	NOUN
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eurjchem-1844	122	104	c15	c15	NOUN
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eurjchem-1844	122	106	c12	c12	PROPN
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eurjchem-1844	122	114	-	-	PUNCT
eurjchem-1844	122	115	c17	c17	NOUN
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eurjchem-1844	122	117	)	)	PUNCT
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eurjchem-1844	122	120	n2	n2	ADJ
eurjchem-1844	122	121	-	-	PUNCT
eurjchem-1844	122	122	c8	c8	NOUN
eurjchem-1844	122	123	-	-	PUNCT
eurjchem-1844	122	124	n3	n3	NOUN
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eurjchem-1844	122	126	)	)	PUNCT
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eurjchem-1844	122	129	c3	c3	PROPN
eurjchem-1844	122	130	-	-	PUNCT
eurjchem-1844	122	131	c2	c2	PROPN
eurjchem-1844	122	132	-	-	PUNCT
eurjchem-1844	122	133	c1	c1	PROPN
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eurjchem-1844	122	135	)	)	PUNCT
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eurjchem-1844	122	137	120.711	120.711	NUM
eurjchem-1844	122	138	c2	c2	PROPN
eurjchem-1844	122	139	-	-	PUNCT
eurjchem-1844	122	140	c1	c1	NOUN
eurjchem-1844	122	141	-	-	PUNCT
eurjchem-1844	122	142	c6	c6	PROPN
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eurjchem-1844	122	144	)	)	PUNCT
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eurjchem-1844	122	152	n2	n2	ADJ
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eurjchem-1844	122	154	c8	c8	PROPN
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eurjchem-1844	122	156	n3	n3	PROPN
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eurjchem-1844	122	164	)	)	PUNCT
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eurjchem-1844	122	167	)	)	PUNCT
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eurjchem-1844	122	172	c1	c1	PROPN
eurjchem-1844	122	173	-	-	PUNCT
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eurjchem-1844	122	178	n4	n4	PROPN
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eurjchem-1844	122	181	c10	c10	PROPN
eurjchem-1844	122	182	/	/	SYM
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eurjchem-1844	122	186	/	/	SYM
eurjchem-1844	122	187	c18	c18	PROPN
eurjchem-1844	122	188	/	/	SYM
eurjchem-1844	122	189	c17	c17	NOUN
eurjchem-1844	122	190	/	/	SYM
eurjchem-1844	122	191	c16	c16	PROPN
eurjchem-1844	122	192	/	/	SYM
eurjchem-1844	122	193	c15	c15	PROPN
eurjchem-1844	122	194	/	/	SYM
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eurjchem-1844	122	198	.	.	PUNCT
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eurjchem-1844	123	3	angle	angle	NOUN
eurjchem-1844	123	4	between	between	ADP
eurjchem-1844	123	5	cg3	cg3	NOUN
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eurjchem-1844	123	11	.	.	PUNCT
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eurjchem-1844	124	2	the	the	DET
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eurjchem-1844	124	5	(	(	PUNCT
eurjchem-1844	124	6	table	table	NOUN
eurjchem-1844	124	7	5	5	NUM
eurjchem-1844	124	8	and	and	CCONJ
eurjchem-1844	124	9	figure	figure	NOUN
eurjchem-1844	124	10	2	2	NUM
eurjchem-1844	124	11	)	)	PUNCT
eurjchem-1844	124	12	,	,	PUNCT
eurjchem-1844	124	13	the	the	DET
eurjchem-1844	124	14	intermolecular	intermolecular	ADJ
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eurjchem-1844	124	16	bonds	bond	NOUN
eurjchem-1844	124	17	(	(	PUNCT
eurjchem-1844	124	18	c(8)-h(8)···o(1	c(8)-h(8)···o(1	NOUN
eurjchem-1844	124	19	)	)	PUNCT
eurjchem-1844	124	20	)	)	PUNCT
eurjchem-1844	124	21	and	and	CCONJ
eurjchem-1844	124	22	intermolecular	intermolecular	ADJ
eurjchem-1844	124	23	interaction	interaction	NOUN
eurjchem-1844	124	24	of	of	ADP
eurjchem-1844	124	25	the	the	DET
eurjchem-1844	124	26	type	type	NOUN
eurjchem-1844	124	27	c(9)-h(9a)[1	c(9)-h(9a)[1	NOUN
eurjchem-1844	124	28	]	]	X
eurjchem-1844	124	29	→	→	SYM
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eurjchem-1844	124	31	)	)	PUNCT
eurjchem-1844	124	32	are	be	AUX
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eurjchem-1844	124	34	and	and	CCONJ
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eurjchem-1844	124	38	bonds	bond	NOUN
eurjchem-1844	124	39	(	(	PUNCT
eurjchem-1844	124	40	table	table	NOUN
eurjchem-1844	124	41	5	5	NUM
eurjchem-1844	124	42	)	)	PUNCT
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eurjchem-1844	124	44	the	the	DET
eurjchem-1844	124	45	type	type	NOUN
eurjchem-1844	124	46	c	c	NOUN
eurjchem-1844	124	47	-	-	PUNCT
eurjchem-1844	124	48	h···n	h···n	NOUN
eurjchem-1844	124	49	and	and	CCONJ
eurjchem-1844	124	50	c	c	NOUN
eurjchem-1844	124	51	-	-	PUNCT
eurjchem-1844	124	52	h···o	h···o	PROPN
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eurjchem-1844	125	2	–	–	PUNCT
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eurjchem-1844	125	7	–	–	PUNCT
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eurjchem-1844	125	10	nc	nc	PROPN
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eurjchem-1844	125	13	:	:	PUNCT
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eurjchem-1844	125	17	-	-	SYM
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eurjchem-1844	125	29	(	(	PUNCT
eurjchem-1844	125	30	4	4	NUM
eurjchem-1844	125	31	)	)	PUNCT
eurjchem-1844	125	32	(	(	PUNCT
eurjchem-1844	125	33	2019	2019	NUM
eurjchem-1844	125	34	)	)	PUNCT
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eurjchem-1844	125	36	-	-	SYM
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eurjchem-1844	125	38	285	285	NUM
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eurjchem-1844	125	40	4	4	NUM
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eurjchem-1844	125	46	angles	angle	NOUN
eurjchem-1844	125	47	(	(	PUNCT
eurjchem-1844	125	48	°	°	NUM
eurjchem-1844	125	49	)	)	PUNCT
eurjchem-1844	125	50	.	.	PUNCT
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eurjchem-1844	126	4	(	(	PUNCT
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eurjchem-1844	126	6	-	-	X
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eurjchem-1844	127	1	+	+	PROPN
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eurjchem-1844	127	9	(	(	PUNCT
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eurjchem-1844	127	11	-	-	X
eurjchem-1844	127	12	311	311	NUM
eurjchem-1844	127	13	+	+	ADJ
eurjchem-1844	127	14	+	+	NOUN
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eurjchem-1844	127	16	,	,	PUNCT
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eurjchem-1844	127	19	)	)	PUNCT
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eurjchem-1844	127	21	-	-	PUNCT
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eurjchem-1844	127	25	-	-	PUNCT
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eurjchem-1844	127	32	-	-	PUNCT
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eurjchem-1844	127	34	-	-	PUNCT
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eurjchem-1844	127	36	-	-	PUNCT
eurjchem-1844	127	37	n3	n3	NOUN
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eurjchem-1844	127	42	n2	n2	ADJ
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eurjchem-1844	127	45	-	-	PUNCT
eurjchem-1844	127	46	c6	c6	PROPN
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eurjchem-1844	127	48	c1	c1	PROPN
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eurjchem-1844	128	8	-	-	PUNCT
eurjchem-1844	128	9	c5	c5	PROPN
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eurjchem-1844	128	11	)	)	PUNCT
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eurjchem-1844	128	17	-	-	PUNCT
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eurjchem-1844	128	20	o1	o1	NOUN
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eurjchem-1844	128	22	)	)	PUNCT
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eurjchem-1844	128	41	-	-	PUNCT
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eurjchem-1844	130	4	-	-	PUNCT
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eurjchem-1844	131	6	-	-	PUNCT
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eurjchem-1844	131	8	-	-	PUNCT
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eurjchem-1844	131	17	-	-	PUNCT
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eurjchem-1844	131	30	-	-	PUNCT
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eurjchem-1844	151	6	-	-	PUNCT
eurjchem-1844	151	7	c13	c13	PROPN
eurjchem-1844	151	8	-	-	PUNCT
eurjchem-1844	151	9	c14	c14	PROPN
eurjchem-1844	151	10	178.6(3	178.6(3	NUM
eurjchem-1844	151	11	)	)	PUNCT
eurjchem-1844	151	12	179.650	179.650	NUM
eurjchem-1844	151	13	179.5777	179.5777	NUM
eurjchem-1844	151	14	c15	c15	PROPN
eurjchem-1844	151	15	-	-	PUNCT
eurjchem-1844	151	16	c12	c12	NOUN
eurjchem-1844	151	17	-	-	PUNCT
eurjchem-1844	151	18	c13	c13	NOUN
eurjchem-1844	151	19	-	-	PUNCT
eurjchem-1844	151	20	c18	c18	NOUN
eurjchem-1844	151	21	-0.2(5	-0.2(5	NOUN
eurjchem-1844	151	22	)	)	PUNCT
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eurjchem-1844	152	2	c15	c15	PROPN
eurjchem-1844	152	3	-	-	PUNCT
eurjchem-1844	152	4	c16	c16	PROPN
eurjchem-1844	152	5	-	-	PUNCT
eurjchem-1844	152	6	c17	c17	NOUN
eurjchem-1844	152	7	-	-	PUNCT
eurjchem-1844	152	8	o2	o2	NOUN
eurjchem-1844	152	9	179.8(3	179.8(3	NUM
eurjchem-1844	152	10	)	)	PUNCT
eurjchem-1844	152	11	179.702	179.702	NUM
eurjchem-1844	152	12	179.6871	179.6871	NUM
eurjchem-1844	152	13	c15	c15	PROPN
eurjchem-1844	152	14	-	-	PUNCT
eurjchem-1844	152	15	c16	c16	NOUN
eurjchem-1844	152	16	-	-	PUNCT
eurjchem-1844	152	17	c17	c17	NOUN
eurjchem-1844	152	18	-	-	PUNCT
eurjchem-1844	152	19	c18	c18	NOUN
eurjchem-1844	152	20	-1.1(6	-1.1(6	NUM
eurjchem-1844	152	21	)	)	PUNCT
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eurjchem-1844	152	23	-0.2302	-0.2302	VERB
eurjchem-1844	152	24	c16	c16	PROPN
eurjchem-1844	152	25	-	-	PUNCT
eurjchem-1844	152	26	c17	c17	NOUN
eurjchem-1844	152	27	-	-	PUNCT
eurjchem-1844	152	28	c18	c18	NOUN
eurjchem-1844	152	29	-	-	PUNCT
eurjchem-1844	152	30	c13	c13	PROPN
eurjchem-1844	152	31	-0.1(5	-0.1(5	NUM
eurjchem-1844	152	32	)	)	PUNCT
eurjchem-1844	152	33	0.15403	0.15403	NUM
eurjchem-1844	152	34	0.1437	0.1437	NUM
eurjchem-1844	152	35	c18	c18	NOUN
eurjchem-1844	152	36	-	-	PUNCT
eurjchem-1844	152	37	c13	c13	PROPN
eurjchem-1844	152	38	-	-	PUNCT
eurjchem-1844	152	39	c14	c14	NOUN
eurjchem-1844	152	40	-	-	PUNCT
eurjchem-1844	152	41	c10	c10	PROPN
eurjchem-1844	152	42	179.1(3	179.1(3	NUM
eurjchem-1844	152	43	)	)	PUNCT
eurjchem-1844	152	44	-179.698	-179.698	PROPN
eurjchem-1844	152	45	-179.595	-179.595	PROPN
eurjchem-1844	152	46	c19	c19	PROPN
eurjchem-1844	152	47	-	-	PUNCT
eurjchem-1844	152	48	o2	o2	PROPN
eurjchem-1844	152	49	-	-	PUNCT
eurjchem-1844	152	50	c17	c17	NOUN
eurjchem-1844	152	51	-	-	PUNCT
eurjchem-1844	152	52	c16	c16	NOUN
eurjchem-1844	152	53	-172.1(3	-172.1(3	NUM
eurjchem-1844	152	54	)	)	PUNCT
eurjchem-1844	153	1	-179.189	-179.189	PROPN
eurjchem-1844	153	2	-179.1433	-179.1433	PROPN
eurjchem-1844	153	3	c19	c19	NOUN
eurjchem-1844	153	4	-	-	PUNCT
eurjchem-1844	153	5	o2	o2	PROPN
eurjchem-1844	153	6	-	-	PUNCT
eurjchem-1844	153	7	c17	c17	NOUN
eurjchem-1844	153	8	-	-	PUNCT
eurjchem-1844	153	9	c18	c18	NOUN
eurjchem-1844	153	10	8.9(5	8.9(5	NUM
eurjchem-1844	153	11	)	)	PUNCT
eurjchem-1844	153	12	0.71771	0.71771	NUM
eurjchem-1844	153	13	0.7693	0.7693	NUM
eurjchem-1844	153	14	table	table	NOUN
eurjchem-1844	153	15	5	5	NUM
eurjchem-1844	153	16	.	.	PUNCT
eurjchem-1844	153	17	intermolecular	intermolecular	ADJ
eurjchem-1844	153	18	and	and	CCONJ
eurjchem-1844	153	19	intramolecular	intramolecular	ADJ
eurjchem-1844	153	20	interactions	interaction	NOUN
eurjchem-1844	153	21	of	of	ADP
eurjchem-1844	153	22	tmq	tmq	NOUN
eurjchem-1844	153	23	.	.	PUNCT
eurjchem-1844	154	1	d−h···a	d−h···a	NOUN
eurjchem-1844	154	2	/	/	SYM
eurjchem-1844	154	3	cg	cg	NOUN
eurjchem-1844	154	4	d−h	d−h	PROPN
eurjchem-1844	154	5	h···a	h···a	PROPN
eurjchem-1844	154	6	/	/	SYM
eurjchem-1844	154	7	cg	cg	NOUN
eurjchem-1844	154	8	d···a	d···a	PROPN
eurjchem-1844	154	9	d−h···a	d−h···a	NOUN
eurjchem-1844	154	10	symmetry	symmetry	NOUN
eurjchem-1844	154	11	c(1)-h(1)···n(2	c(1)-h(1)···n(2	ADJ
eurjchem-1844	154	12	)	)	PUNCT
eurjchem-1844	154	13	0.93	0.93	NUM
eurjchem-1844	154	14	2.43	2.43	NUM
eurjchem-1844	154	15	2.767(6	2.767(6	NUM
eurjchem-1844	154	16	)	)	PUNCT
eurjchem-1844	154	17	102	102	NUM
eurjchem-1844	154	18	c(5)-h(5)···o(1	c(5)-h(5)···o(1	NOUN
eurjchem-1844	154	19	)	)	PUNCT
eurjchem-1844	154	20	0.93	0.93	NUM
eurjchem-1844	154	21	2.30	2.30	NUM
eurjchem-1844	154	22	2.934(5	2.934(5	NUM
eurjchem-1844	154	23	)	)	PUNCT
eurjchem-1844	154	24	125	125	NUM
eurjchem-1844	154	25	c(8)-h(8)···o(1	c(8)-h(8)···o(1	NOUN
eurjchem-1844	154	26	)	)	PUNCT
eurjchem-1844	154	27	0.93	0.93	NUM
eurjchem-1844	154	28	2.27	2.27	NUM
eurjchem-1844	154	29	3.180(5	3.180(5	NUM
eurjchem-1844	154	30	)	)	PUNCT
eurjchem-1844	154	31	167	167	NUM
eurjchem-1844	154	32	1/2	1/2	NUM
eurjchem-1844	154	33	-	-	PUNCT
eurjchem-1844	154	34	x	x	NOUN
eurjchem-1844	154	35	,	,	PUNCT
eurjchem-1844	154	36	1/2+y	1/2+y	NUM
eurjchem-1844	154	37	,	,	PUNCT
eurjchem-1844	154	38	1/2	1/2	NUM
eurjchem-1844	154	39	-	-	PUNCT
eurjchem-1844	154	40	z	z	NOUN
eurjchem-1844	154	41	c(9)-h(9a)[1	c(9)-h(9a)[1	NOUN
eurjchem-1844	154	42	]	]	PUNCT
eurjchem-1844	154	43	→	→	SYM
eurjchem-1844	154	44	cg(3	cg(3	NOUN
eurjchem-1844	154	45	)	)	PUNCT
eurjchem-1844	154	46	2.68	2.68	NUM
eurjchem-1844	154	47	3.499(4	3.499(4	NUM
eurjchem-1844	154	48	)	)	PUNCT
eurjchem-1844	154	49	143	143	NUM
eurjchem-1844	154	50	1+x	1+x	NUM
eurjchem-1844	154	51	,	,	PUNCT
eurjchem-1844	154	52	y	y	PROPN
eurjchem-1844	154	53	,	,	PUNCT
eurjchem-1844	154	54	z	z	PROPN
eurjchem-1844	154	55	3.2	3.2	NUM
eurjchem-1844	154	56	.	.	PUNCT
eurjchem-1844	155	1	hirshfeld	hirshfeld	PROPN
eurjchem-1844	155	2	surface	surface	PROPN
eurjchem-1844	155	3	calculations	calculation	NOUN
eurjchem-1844	155	4	hirshfeld	hirshfeld	PROPN
eurjchem-1844	155	5	surface	surface	NOUN
eurjchem-1844	155	6	analysis	analysis	NOUN
eurjchem-1844	155	7	is	be	AUX
eurjchem-1844	155	8	a	a	DET
eurjchem-1844	155	9	graphical	graphical	ADJ
eurjchem-1844	155	10	tool	tool	NOUN
eurjchem-1844	155	11	for	for	ADP
eurjchem-1844	155	12	visualization	visualization	NOUN
eurjchem-1844	155	13	and	and	CCONJ
eurjchem-1844	155	14	was	be	AUX
eurjchem-1844	155	15	carried	carry	VERB
eurjchem-1844	155	16	out	out	ADP
eurjchem-1844	155	17	to	to	PART
eurjchem-1844	155	18	comprehend	comprehend	VERB
eurjchem-1844	155	19	relative	relative	ADJ
eurjchem-1844	155	20	contributions	contribution	NOUN
eurjchem-1844	155	21	of	of	ADP
eurjchem-1844	155	22	various	various	ADJ
eurjchem-1844	155	23	molecular	molecular	ADJ
eurjchem-1844	155	24	contacts	contact	NOUN
eurjchem-1844	155	25	to	to	ADP
eurjchem-1844	155	26	intermolecular	intermolecular	ADJ
eurjchem-1844	155	27	interactions	interaction	NOUN
eurjchem-1844	155	28	in	in	ADP
eurjchem-1844	155	29	tmq	tmq	NOUN
eurjchem-1844	156	1	[	[	X
eurjchem-1844	156	2	43	43	NUM
eurjchem-1844	156	3	]	]	PUNCT
eurjchem-1844	156	4	.	.	PUNCT
eurjchem-1844	157	1	the	the	DET
eurjchem-1844	157	2	hirshfeld	hirshfeld	PROPN
eurjchem-1844	157	3	surface	surface	NOUN
eurjchem-1844	157	4	is	be	AUX
eurjchem-1844	157	5	a	a	DET
eurjchem-1844	157	6	drawing	drawing	NOUN
eurjchem-1844	157	7	of	of	ADP
eurjchem-1844	157	8	shape	shape	NOUN
eurjchem-1844	157	9	engaged	engage	VERB
eurjchem-1844	157	10	by	by	ADP
eurjchem-1844	157	11	a	a	DET
eurjchem-1844	157	12	molecule	molecule	NOUN
eurjchem-1844	157	13	in	in	ADP
eurjchem-1844	157	14	the	the	DET
eurjchem-1844	157	15	crystal	crystal	NOUN
eurjchem-1844	157	16	structure	structure	NOUN
eurjchem-1844	157	17	and	and	CCONJ
eurjchem-1844	157	18	can	can	AUX
eurjchem-1844	157	19	be	be	AUX
eurjchem-1844	157	20	constructed	construct	VERB
eurjchem-1844	157	21	from	from	ADP
eurjchem-1844	157	22	the	the	DET
eurjchem-1844	157	23	electron	electron	NOUN
eurjchem-1844	157	24	division	division	NOUN
eurjchem-1844	158	1	[	[	X
eurjchem-1844	158	2	44,45	44,45	X
eurjchem-1844	158	3	]	]	X
eurjchem-1844	158	4	.	.	PUNCT
eurjchem-1844	159	1	the	the	DET
eurjchem-1844	159	2	2d	2d	PROPN
eurjchem-1844	159	3	(	(	PUNCT
eurjchem-1844	159	4	two	two	NUM
eurjchem-1844	159	5	-	-	PUNCT
eurjchem-1844	159	6	dimensional	dimensional	ADJ
eurjchem-1844	159	7	)	)	PUNCT
eurjchem-1844	159	8	fingerprint	fingerprint	NOUN
eurjchem-1844	159	9	plots	plot	NOUN
eurjchem-1844	159	10	[	[	X
eurjchem-1844	159	11	46,47	46,47	NUM
eurjchem-1844	159	12	]	]	PUNCT
eurjchem-1844	159	13	obtained	obtain	VERB
eurjchem-1844	159	14	by	by	ADP
eurjchem-1844	159	15	hirshfeld	hirshfeld	PROPN
eurjchem-1844	159	16	surface	surface	NOUN
eurjchem-1844	159	17	analysis	analysis	NOUN
eurjchem-1844	159	18	can	can	AUX
eurjchem-1844	159	19	classify	classify	VERB
eurjchem-1844	159	20	each	each	DET
eurjchem-1844	159	21	type	type	NOUN
eurjchem-1844	159	22	of	of	ADP
eurjchem-1844	159	23	intermolecular	intermolecular	ADJ
eurjchem-1844	159	24	interactions	interaction	NOUN
eurjchem-1844	159	25	,	,	PUNCT
eurjchem-1844	159	26	and	and	CCONJ
eurjchem-1844	159	27	their	their	PRON
eurjchem-1844	159	28	relative	relative	ADJ
eurjchem-1844	159	29	input	input	NOUN
eurjchem-1844	159	30	can	can	AUX
eurjchem-1844	159	31	be	be	AUX
eurjchem-1844	159	32	obtained	obtain	VERB
eurjchem-1844	159	33	from	from	ADP
eurjchem-1844	159	34	the	the	DET
eurjchem-1844	159	35	area	area	NOUN
eurjchem-1844	159	36	of	of	ADP
eurjchem-1844	159	37	the	the	DET
eurjchem-1844	159	38	surfaces	surface	NOUN
eurjchem-1844	159	39	.	.	PUNCT
eurjchem-1844	160	1	the	the	DET
eurjchem-1844	160	2	2d	2d	PROPN
eurjchem-1844	160	3	fingerprint	fingerprint	NOUN
eurjchem-1844	160	4	plots	plot	NOUN
eurjchem-1844	160	5	are	be	AUX
eurjchem-1844	160	6	constructed	construct	VERB
eurjchem-1844	160	7	based	base	VERB
eurjchem-1844	160	8	on	on	ADP
eurjchem-1844	160	9	de	de	X
eurjchem-1844	160	10	and	and	CCONJ
eurjchem-1844	160	11	di	di	NOUN
eurjchem-1844	160	12	distances	distance	NOUN
eurjchem-1844	160	13	scales	scale	NOUN
eurjchem-1844	160	14	,	,	PUNCT
eurjchem-1844	160	15	displayed	display	VERB
eurjchem-1844	160	16	on	on	ADP
eurjchem-1844	160	17	the	the	DET
eurjchem-1844	160	18	graph	graph	NOUN
eurjchem-1844	160	19	axes	axis	NOUN
eurjchem-1844	160	20	,	,	PUNCT
eurjchem-1844	160	21	in	in	ADP
eurjchem-1844	160	22	which	which	PRON
eurjchem-1844	160	23	the	the	DET
eurjchem-1844	160	24	de	de	NOUN
eurjchem-1844	160	25	represents	represent	VERB
eurjchem-1844	160	26	the	the	DET
eurjchem-1844	160	27	distance	distance	NOUN
eurjchem-1844	160	28	between	between	ADP
eurjchem-1844	160	29	the	the	DET
eurjchem-1844	160	30	hirshfeld	hirshfeld	PROPN
eurjchem-1844	160	31	surface	surface	NOUN
eurjchem-1844	160	32	and	and	CCONJ
eurjchem-1844	160	33	the	the	DET
eurjchem-1844	160	34	nearest	near	ADJ
eurjchem-1844	160	35	atomoutside	atomoutside	NOUN
eurjchem-1844	160	36	,	,	PUNCT
eurjchem-1844	160	37	while	while	SCONJ
eurjchem-1844	160	38	the	the	DET
eurjchem-1844	160	39	di	di	NOUN
eurjchem-1844	160	40	represents	represent	VERB
eurjchem-1844	160	41	the	the	DET
eurjchem-1844	160	42	distance	distance	NOUN
eurjchem-1844	160	43	between	between	ADP
eurjchem-1844	160	44	this	this	DET
eurjchem-1844	160	45	surface	surface	NOUN
eurjchem-1844	160	46	and	and	CCONJ
eurjchem-1844	160	47	the	the	DET
eurjchem-1844	160	48	nearest	near	ADJ
eurjchem-1844	160	49	atominside	atominside	ADJ
eurjchem-1844	160	50	.	.	PUNCT
eurjchem-1844	161	1	the	the	DET
eurjchem-1844	161	2	crystal	crystal	NOUN
eurjchem-1844	161	3	structure	structure	NOUN
eurjchem-1844	161	4	packing	packing	NOUN
eurjchem-1844	161	5	of	of	ADP
eurjchem-1844	161	6	the	the	DET
eurjchem-1844	161	7	c19h15n4clo2compound	c19h15n4clo2compound	PROPN
eurjchem-1844	161	8	was	be	AUX
eurjchem-1844	161	9	generated	generate	VERB
eurjchem-1844	161	10	and	and	CCONJ
eurjchem-1844	161	11	quantified	quantify	VERB
eurjchem-1844	161	12	with	with	ADP
eurjchem-1844	161	13	hirshfeld	hirshfeld	PROPN
eurjchem-1844	161	14	surface	surface	NOUN
eurjchem-1844	161	15	analysis	analysis	NOUN
eurjchem-1844	161	16	and	and	CCONJ
eurjchem-1844	161	17	the	the	DET
eurjchem-1844	161	18	associated	associated	ADJ
eurjchem-1844	161	19	2d	2d	NOUN
eurjchem-1844	161	20	-	-	PUNCT
eurjchem-1844	161	21	fingerprint	fingerprint	NOUN
eurjchem-1844	161	22	plots	plot	NOUN
eurjchem-1844	161	23	using	use	VERB
eurjchem-1844	161	24	crystal	crystal	NOUN
eurjchem-1844	161	25	explorer	explorer	PROPN
eurjchem-1844	161	26	package	package	NOUN
eurjchem-1844	161	27	[	[	X
eurjchem-1844	161	28	48	48	NUM
eurjchem-1844	161	29	]	]	PUNCT
eurjchem-1844	161	30	which	which	PRON
eurjchem-1844	161	31	accepts	accept	VERB
eurjchem-1844	161	32	a	a	DET
eurjchem-1844	161	33	crystal	crystal	NOUN
eurjchem-1844	161	34	structure	structure	NOUN
eurjchem-1844	161	35	input	input	NOUN
eurjchem-1844	161	36	file	file	NOUN
eurjchem-1844	161	37	in	in	ADP
eurjchem-1844	161	38	cif	cif	PROPN
eurjchem-1844	161	39	format	format	NOUN
eurjchem-1844	161	40	.	.	PUNCT
eurjchem-1844	162	1	the	the	DET
eurjchem-1844	162	2	2d	2d	PROPN
eurjchem-1844	162	3	fingerprint	fingerprint	NOUN
eurjchem-1844	162	4	plot	plot	NOUN
eurjchem-1844	162	5	for	for	ADP
eurjchem-1844	162	6	all	all	DET
eurjchem-1844	162	7	the	the	DET
eurjchem-1844	162	8	intermolecular	intermolecular	ADJ
eurjchem-1844	162	9	interacttions	interacttion	NOUN
eurjchem-1844	162	10	are	be	AUX
eurjchem-1844	162	11	shown	show	VERB
eurjchem-1844	162	12	in	in	ADP
eurjchem-1844	162	13	figure	figure	NOUN
eurjchem-1844	162	14	3	3	NUM
eurjchem-1844	162	15	.	.	PUNCT
eurjchem-1844	163	1	the	the	DET
eurjchem-1844	163	2	h···h	h···h	PROPN
eurjchem-1844	163	3	interactions	interaction	NOUN
eurjchem-1844	163	4	which	which	PRON
eurjchem-1844	163	5	show	show	VERB
eurjchem-1844	163	6	the	the	DET
eurjchem-1844	163	7	most	most	ADV
eurjchem-1844	163	8	significant	significant	ADJ
eurjchem-1844	163	9	contribution	contribution	NOUN
eurjchem-1844	163	10	of	of	ADP
eurjchem-1844	163	11	34.6	34.6	NUM
eurjchem-1844	163	12	%	%	NOUN
eurjchem-1844	163	13	to	to	ADP
eurjchem-1844	163	14	the	the	DET
eurjchem-1844	163	15	total	total	ADJ
eurjchem-1844	163	16	hirshfeld	hirshfeld	NOUN
eurjchem-1844	163	17	surfaces	surface	NOUN
eurjchem-1844	163	18	are	be	AUX
eurjchem-1844	163	19	reflected	reflect	VERB
eurjchem-1844	163	20	in	in	ADP
eurjchem-1844	163	21	the	the	DET
eurjchem-1844	163	22	middle	middle	NOUN
eurjchem-1844	163	23	of	of	ADP
eurjchem-1844	163	24	scattered	scatter	VERB
eurjchem-1844	163	25	points	point	NOUN
eurjchem-1844	163	26	in	in	ADP
eurjchem-1844	163	27	the	the	DET
eurjchem-1844	163	28	2d	2d	NUM
eurjchem-1844	163	29	fingerprint	fingerprint	NOUN
eurjchem-1844	163	30	plot	plot	NOUN
eurjchem-1844	163	31	.	.	PUNCT
eurjchem-1844	164	1	2019	2019	NUM
eurjchem-1844	164	2	–	–	PUNCT
eurjchem-1844	164	3	european	european	ADJ
eurjchem-1844	164	4	journal	journal	NOUN
eurjchem-1844	164	5	of	of	ADP
eurjchem-1844	164	6	chemistry	chemistry	NOUN
eurjchem-1844	164	7	–	–	PUNCT
eurjchem-1844	164	8	cc	cc	NOUN
eurjchem-1844	164	9	by	by	ADP
eurjchem-1844	164	10	nc	nc	PROPN
eurjchem-1844	164	11	–	–	PUNCT
eurjchem-1844	164	12	doi	doi	NOUN
eurjchem-1844	164	13	:	:	PUNCT
eurjchem-1844	164	14	10.5155	10.5155	NUM
eurjchem-1844	164	15	/	/	SYM
eurjchem-1844	164	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	164	17	-	-	PUNCT
eurjchem-1844	164	18	294.1844	294.1844	NUM
eurjchem-1844	164	19	286	286	NUM
eurjchem-1844	164	20	somagond	somagond	NOUN
eurjchem-1844	164	21	et	et	NOUN
eurjchem-1844	164	22	al	al	PROPN
eurjchem-1844	164	23	.	.	PUNCT
eurjchem-1844	164	24	/	/	SYM
eurjchem-1844	164	25	european	european	PROPN
eurjchem-1844	164	26	journal	journal	PROPN
eurjchem-1844	164	27	of	of	ADP
eurjchem-1844	164	28	chemistry	chemistry	NOUN
eurjchem-1844	164	29	10	10	NUM
eurjchem-1844	164	30	(	(	PUNCT
eurjchem-1844	164	31	4	4	NUM
eurjchem-1844	164	32	)	)	PUNCT
eurjchem-1844	164	33	(	(	PUNCT
eurjchem-1844	164	34	2019	2019	NUM
eurjchem-1844	164	35	)	)	PUNCT
eurjchem-1844	164	36	281	281	NUM
eurjchem-1844	164	37	-	-	SYM
eurjchem-1844	164	38	294	294	NUM
eurjchem-1844	164	39	table	table	NOUN
eurjchem-1844	164	40	6	6	NUM
eurjchem-1844	164	41	.	.	PUNCT
eurjchem-1844	164	42	percentage	percentage	NOUN
eurjchem-1844	164	43	of	of	ADP
eurjchem-1844	164	44	various	various	ADJ
eurjchem-1844	164	45	intermolecular	intermolecular	ADJ
eurjchem-1844	164	46	contacts	contact	NOUN
eurjchem-1844	164	47	contributing	contribute	VERB
eurjchem-1844	164	48	to	to	ADP
eurjchem-1844	164	49	hirshfeld	hirshfeld	PROPN
eurjchem-1844	164	50	surface	surface	NOUN
eurjchem-1844	164	51	.	.	PUNCT
eurjchem-1844	165	1	intercontacts	intercontact	NOUN
eurjchem-1844	165	2	contribution	contribution	NOUN
eurjchem-1844	165	3	(	(	PUNCT
eurjchem-1844	165	4	%	%	INTJ
eurjchem-1844	165	5	)	)	PUNCT
eurjchem-1844	165	6	intercontacts	intercontact	NOUN
eurjchem-1844	165	7	contribution	contribution	NOUN
eurjchem-1844	165	8	(	(	PUNCT
eurjchem-1844	165	9	%	%	INTJ
eurjchem-1844	165	10	)	)	PUNCT
eurjchem-1844	165	11	h···h	h···h	PROPN
eurjchem-1844	165	12	34.6	34.6	NUM
eurjchem-1844	165	13	c···c	c···c	PROPN
eurjchem-1844	165	14	06.0	06.0	NUM
eurjchem-1844	165	15	c···h	c···h	PROPN
eurjchem-1844	165	16	/	/	SYM
eurjchem-1844	165	17	h···c	h···c	PROPN
eurjchem-1844	165	18	20.0	20.0	NUM
eurjchem-1844	165	19	c···cl	c···cl	NUM
eurjchem-1844	165	20	/	/	SYM
eurjchem-1844	166	1	cl···c	cl···c	PROPN
eurjchem-1844	166	2	01.0	01.0	NUM
eurjchem-1844	166	3	n···h	n···h	PROPN
eurjchem-1844	166	4	/	/	SYM
eurjchem-1844	166	5	h···n	h···n	PROPN
eurjchem-1844	166	6	12.8	12.8	NUM
eurjchem-1844	166	7	c···n	c···n	PROPN
eurjchem-1844	166	8	/	/	SYM
eurjchem-1844	166	9	n···c	n···c	PROPN
eurjchem-1844	166	10	02.7	02.7	NUM
eurjchem-1844	166	11	o···h	o···h	PROPN
eurjchem-1844	166	12	/	/	SYM
eurjchem-1844	166	13	h···o	h···o	PROPN
eurjchem-1844	166	14	11.1	11.1	NUM
eurjchem-1844	166	15	c···o	c···o	PROPN
eurjchem-1844	166	16	/	/	SYM
eurjchem-1844	167	1	o···c	o···c	PROPN
eurjchem-1844	167	2	00.5	00.5	NUM
eurjchem-1844	167	3	cl···h	cl···h	PROPN
eurjchem-1844	167	4	/	/	SYM
eurjchem-1844	167	5	h···cl	h···cl	PROPN
eurjchem-1844	167	6	10.5	10.5	NUM
eurjchem-1844	167	7	cl···o	cl···o	NOUN
eurjchem-1844	167	8	/	/	SYM
eurjchem-1844	167	9	o···cl	o···cl	NOUN
eurjchem-1844	167	10	00.8	00.8	NUM
eurjchem-1844	167	11	(	(	PUNCT
eurjchem-1844	167	12	a	a	NOUN
eurjchem-1844	167	13	)	)	PUNCT
eurjchem-1844	167	14	(	(	PUNCT
eurjchem-1844	167	15	b	b	X
eurjchem-1844	167	16	)	)	PUNCT
eurjchem-1844	167	17	(	(	PUNCT
eurjchem-1844	167	18	c	c	X
eurjchem-1844	167	19	)	)	PUNCT
eurjchem-1844	167	20	figure	figure	NOUN
eurjchem-1844	167	21	2	2	NUM
eurjchem-1844	167	22	.	.	PUNCT
eurjchem-1844	167	23	packing	packing	NOUN
eurjchem-1844	167	24	of	of	ADP
eurjchem-1844	167	25	the	the	DET
eurjchem-1844	167	26	molecules	molecule	NOUN
eurjchem-1844	167	27	viewed	view	VERB
eurjchem-1844	167	28	along	along	ADP
eurjchem-1844	167	29	the	the	DET
eurjchem-1844	167	30	a-(a	a-(a	NOUN
eurjchem-1844	167	31	)	)	PUNCT
eurjchem-1844	167	32	,	,	PUNCT
eurjchem-1844	167	33	b-(b	b-(b	NOUN
eurjchem-1844	167	34	)	)	PUNCT
eurjchem-1844	167	35	and	and	CCONJ
eurjchem-1844	167	36	c	c	NOUN
eurjchem-1844	167	37	-	-	PUNCT
eurjchem-1844	167	38	axis	axis	NOUN
eurjchem-1844	167	39	(	(	PUNCT
eurjchem-1844	167	40	c	c	NOUN
eurjchem-1844	167	41	)	)	PUNCT
eurjchem-1844	167	42	.	.	PUNCT
eurjchem-1844	168	1	the	the	DET
eurjchem-1844	168	2	c···h	c···h	PROPN
eurjchem-1844	168	3	interactions	interaction	NOUN
eurjchem-1844	168	4	appear	appear	VERB
eurjchem-1844	168	5	as	as	ADP
eurjchem-1844	168	6	two	two	NUM
eurjchem-1844	168	7	wings	wing	NOUN
eurjchem-1844	168	8	and	and	CCONJ
eurjchem-1844	168	9	show	show	VERB
eurjchem-1844	168	10	a	a	DET
eurjchem-1844	168	11	contribution	contribution	NOUN
eurjchem-1844	168	12	of	of	ADP
eurjchem-1844	168	13	20	20	NUM
eurjchem-1844	168	14	%	%	NOUN
eurjchem-1844	168	15	.	.	PUNCT
eurjchem-1844	169	1	the	the	DET
eurjchem-1844	169	2	n···h	n···h	PROPN
eurjchem-1844	169	3	interaction	interaction	NOUN
eurjchem-1844	169	4	is	be	AUX
eurjchem-1844	169	5	identified	identify	VERB
eurjchem-1844	169	6	by	by	ADP
eurjchem-1844	169	7	sharp	sharp	ADJ
eurjchem-1844	169	8	peaks	peak	NOUN
eurjchem-1844	169	9	which	which	PRON
eurjchem-1844	169	10	comprises	comprise	VERB
eurjchem-1844	169	11	12.8	12.8	NUM
eurjchem-1844	169	12	%	%	NOUN
eurjchem-1844	169	13	of	of	ADP
eurjchem-1844	169	14	the	the	DET
eurjchem-1844	169	15	total	total	ADJ
eurjchem-1844	169	16	hirshfeld	hirshfeld	NOUN
eurjchem-1844	169	17	surface	surface	NOUN
eurjchem-1844	169	18	.	.	PUNCT
eurjchem-1844	170	1	the	the	DET
eurjchem-1844	170	2	o···h	o···h	PROPN
eurjchem-1844	170	3	intermolecular	intermolecular	ADJ
eurjchem-1844	170	4	contact	contact	NOUN
eurjchem-1844	170	5	has	have	AUX
eurjchem-1844	170	6	covered	cover	VERB
eurjchem-1844	170	7	11.1	11.1	NUM
eurjchem-1844	170	8	%	%	NOUN
eurjchem-1844	170	9	of	of	ADP
eurjchem-1844	170	10	total	total	ADJ
eurjchem-1844	170	11	hirshfeld	hirshfeld	PROPN
eurjchem-1844	170	12	surface	surface	PROPN
eurjchem-1844	170	13	area	area	NOUN
eurjchem-1844	170	14	of	of	ADP
eurjchem-1844	170	15	the	the	DET
eurjchem-1844	170	16	molecule	molecule	NOUN
eurjchem-1844	170	17	apart	apart	ADV
eurjchem-1844	170	18	from	from	ADP
eurjchem-1844	170	19	that	that	PRON
eurjchem-1844	170	20	,	,	PUNCT
eurjchem-1844	170	21	there	there	PRON
eurjchem-1844	170	22	aresmaller	aresmaller	ADJ
eurjchem-1844	170	23	contributions	contribution	NOUN
eurjchem-1844	170	24	of	of	ADP
eurjchem-1844	170	25	cl	cl	NOUN
eurjchem-1844	170	26	…	…	SYM
eurjchem-1844	170	27	h	h	NOUN
eurjchem-1844	170	28	(	(	PUNCT
eurjchem-1844	170	29	10.5	10.5	NUM
eurjchem-1844	170	30	%	%	NOUN
eurjchem-1844	170	31	)	)	PUNCT
eurjchem-1844	170	32	,	,	PUNCT
eurjchem-1844	170	33	c···c	c···c	PROPN
eurjchem-1844	170	34	(	(	PUNCT
eurjchem-1844	170	35	6.0	6.0	NUM
eurjchem-1844	170	36	%	%	NOUN
eurjchem-1844	170	37	)	)	PUNCT
eurjchem-1844	170	38	,	,	PUNCT
eurjchem-1844	170	39	c···cl	c···cl	PROPN
eurjchem-1844	170	40	(	(	PUNCT
eurjchem-1844	170	41	1.0	1.0	NUM
eurjchem-1844	170	42	%	%	NOUN
eurjchem-1844	170	43	)	)	PUNCT
eurjchem-1844	170	44	,	,	PUNCT
eurjchem-1844	170	45	c···n	c···n	PROPN
eurjchem-1844	170	46	(	(	PUNCT
eurjchem-1844	170	47	2.7	2.7	NUM
eurjchem-1844	170	48	%	%	NOUN
eurjchem-1844	170	49	)	)	PUNCT
eurjchem-1844	170	50	,	,	PUNCT
eurjchem-1844	170	51	c···o	c···o	PROPN
eurjchem-1844	170	52	(	(	PUNCT
eurjchem-1844	170	53	0.5	0.5	NUM
eurjchem-1844	170	54	%	%	NOUN
eurjchem-1844	170	55	)	)	PUNCT
eurjchem-1844	170	56	,	,	PUNCT
eurjchem-1844	170	57	and	and	CCONJ
eurjchem-1844	170	58	cl···o	cl···o	PROPN
eurjchem-1844	170	59	(	(	PUNCT
eurjchem-1844	170	60	0.8	0.8	NUM
eurjchem-1844	170	61	%	%	NOUN
eurjchem-1844	170	62	)	)	PUNCT
eurjchem-1844	170	63	(	(	PUNCT
eurjchem-1844	170	64	table	table	NOUN
eurjchem-1844	170	65	6	6	NUM
eurjchem-1844	170	66	)	)	PUNCT
eurjchem-1844	170	67	.	.	PUNCT
eurjchem-1844	171	1	hence	hence	ADV
eurjchem-1844	171	2	,	,	PUNCT
eurjchem-1844	171	3	hirshfeld	hirshfeld	PROPN
eurjchem-1844	171	4	surface	surface	NOUN
eurjchem-1844	171	5	analysis	analysis	NOUN
eurjchem-1844	171	6	and	and	CCONJ
eurjchem-1844	171	7	fingerprint	fingerprint	NOUN
eurjchem-1844	171	8	plots	plot	NOUN
eurjchem-1844	171	9	illustrate	illustrate	VERB
eurjchem-1844	171	10	that	that	SCONJ
eurjchem-1844	171	11	the	the	DET
eurjchem-1844	171	12	crystal	crystal	NOUN
eurjchem-1844	171	13	lattice	lattice	NOUN
eurjchem-1844	171	14	is	be	AUX
eurjchem-1844	171	15	stabilized	stabilize	VERB
eurjchem-1844	171	16	by	by	ADP
eurjchem-1844	171	17	four	four	NUM
eurjchem-1844	171	18	major	major	ADJ
eurjchem-1844	171	19	interactions	interaction	NOUN
eurjchem-1844	171	20	h···h	h···h	PROPN
eurjchem-1844	171	21	,	,	PUNCT
eurjchem-1844	171	22	c···h	c···h	PROPN
eurjchem-1844	171	23	,	,	PUNCT
eurjchem-1844	171	24	n···h	n···h	PROPN
eurjchem-1844	171	25	,	,	PUNCT
eurjchem-1844	171	26	and	and	CCONJ
eurjchem-1844	171	27	o···h	o···h	NOUN
eurjchem-1844	171	28	.	.	PUNCT
eurjchem-1844	172	1	in	in	ADP
eurjchem-1844	172	2	the	the	DET
eurjchem-1844	172	3	dnorm	dnorm	NOUN
eurjchem-1844	172	4	surface	surface	NOUN
eurjchem-1844	172	5	intermolecular	intermolecular	ADJ
eurjchem-1844	172	6	contacts	contact	NOUN
eurjchem-1844	172	7	relative	relative	ADJ
eurjchem-1844	172	8	to	to	ADP
eurjchem-1844	172	9	the	the	DET
eurjchem-1844	172	10	van	van	PROPN
eurjchem-1844	172	11	der	der	NOUN
eurjchem-1844	172	12	waals	waal	NOUN
eurjchem-1844	172	13	radii	radius	NOUN
eurjchem-1844	172	14	are	be	AUX
eurjchem-1844	172	15	represented	represent	VERB
eurjchem-1844	172	16	by	by	ADP
eurjchem-1844	172	17	method	method	NOUN
eurjchem-1844	172	18	of	of	ADP
eurjchem-1844	172	19	red	red	ADJ
eurjchem-1844	172	20	-	-	PUNCT
eurjchem-1844	172	21	whiteblue	whiteblue	NOUN
eurjchem-1844	172	22	color	color	NOUN
eurjchem-1844	172	23	scheme	scheme	NOUN
eurjchem-1844	172	24	where	where	SCONJ
eurjchem-1844	172	25	red	red	ADJ
eurjchem-1844	172	26	regions	region	NOUN
eurjchem-1844	172	27	denote	denote	VERB
eurjchem-1844	172	28	shorter	short	ADJ
eurjchem-1844	172	29	contacts	contact	NOUN
eurjchem-1844	172	30	with	with	ADP
eurjchem-1844	172	31	a	a	DET
eurjchem-1844	172	32	negative	negative	ADJ
eurjchem-1844	172	33	dnorm	dnorm	NOUN
eurjchem-1844	172	34	value	value	NOUN
eurjchem-1844	172	35	(	(	PUNCT
eurjchem-1844	172	36	higher	high	ADJ
eurjchem-1844	172	37	electron	electron	NOUN
eurjchem-1844	172	38	density	density	NOUN
eurjchem-1844	172	39	regions	region	NOUN
eurjchem-1844	172	40	)	)	PUNCT
eurjchem-1844	172	41	,	,	PUNCT
eurjchem-1844	172	42	white	white	ADJ
eurjchem-1844	172	43	regions	region	NOUN
eurjchem-1844	172	44	indicate	indicate	VERB
eurjchem-1844	172	45	the	the	DET
eurjchem-1844	172	46	distance	distance	NOUN
eurjchem-1844	172	47	of	of	ADP
eurjchem-1844	172	48	contacts	contact	NOUN
eurjchem-1844	172	49	exactly	exactly	ADV
eurjchem-1844	172	50	comparable	comparable	ADJ
eurjchem-1844	172	51	to	to	ADP
eurjchem-1844	172	52	the	the	DET
eurjchem-1844	172	53	van	van	PROPN
eurjchem-1844	172	54	der	der	NOUN
eurjchem-1844	172	55	waals	waal	NOUN
eurjchem-1844	172	56	separation	separation	NOUN
eurjchem-1844	172	57	with	with	ADP
eurjchem-1844	172	58	zero	zero	NUM
eurjchem-1844	172	59	dnorm	dnorm	NOUN
eurjchem-1844	172	60	value	value	NOUN
eurjchem-1844	172	61	and	and	CCONJ
eurjchem-1844	172	62	blue	blue	ADJ
eurjchem-1844	172	63	regions	region	NOUN
eurjchem-1844	172	64	represent	represent	VERB
eurjchem-1844	172	65	longer	long	ADJ
eurjchem-1844	172	66	contacts	contact	NOUN
eurjchem-1844	172	67	with	with	ADP
eurjchem-1844	172	68	a	a	DET
eurjchem-1844	172	69	positive	positive	ADJ
eurjchem-1844	172	70	dnorm	dnorm	NOUN
eurjchem-1844	172	71	value	value	NOUN
eurjchem-1844	172	72	(	(	PUNCT
eurjchem-1844	172	73	lower	low	ADJ
eurjchem-1844	172	74	electron	electron	NOUN
eurjchem-1844	172	75	density	density	NOUN
eurjchem-1844	172	76	regions	region	NOUN
eurjchem-1844	172	77	)	)	PUNCT
eurjchem-1844	173	1	[	[	X
eurjchem-1844	173	2	49	49	NUM
eurjchem-1844	173	3	]	]	PUNCT
eurjchem-1844	173	4	.	.	PUNCT
eurjchem-1844	174	1	the	the	DET
eurjchem-1844	174	2	large	large	ADJ
eurjchem-1844	174	3	circular	circular	ADJ
eurjchem-1844	174	4	deep	deep	ADJ
eurjchem-1844	174	5	red	red	ADJ
eurjchem-1844	174	6	colored	color	VERB
eurjchem-1844	174	7	depressions	depression	NOUN
eurjchem-1844	174	8	visible	visible	ADJ
eurjchem-1844	174	9	on	on	ADP
eurjchem-1844	174	10	dnorm	dnorm	NOUN
eurjchem-1844	174	11	surfaces	surface	NOUN
eurjchem-1844	174	12	indicate	indicate	VERB
eurjchem-1844	174	13	hydrogen	hydrogen	NOUN
eurjchem-1844	174	14	bonding	bonding	NOUN
eurjchem-1844	174	15	contacts	contact	NOUN
eurjchem-1844	174	16	such	such	ADJ
eurjchem-1844	174	17	asc	asc	PROPN
eurjchem-1844	174	18	-	-	PUNCT
eurjchem-1844	174	19	h···o	h···o	PROPN
eurjchem-1844	174	20	and	and	CCONJ
eurjchem-1844	174	21	additional	additional	ADJ
eurjchem-1844	174	22	spots	spot	NOUN
eurjchem-1844	174	23	are	be	AUX
eurjchem-1844	174	24	due	due	ADJ
eurjchem-1844	174	25	to	to	ADP
eurjchem-1844	174	26	h	h	NOUN
eurjchem-1844	174	27	-	-	PUNCT
eurjchem-1844	174	28	h	h	NOUN
eurjchem-1844	174	29	contacts	contact	NOUN
eurjchem-1844	174	30	.	.	PUNCT
eurjchem-1844	175	1	the	the	DET
eurjchem-1844	175	2	intermolecular	intermolecular	ADJ
eurjchem-1844	175	3	interactions	interaction	NOUN
eurjchem-1844	175	4	are	be	AUX
eurjchem-1844	175	5	also	also	ADV
eurjchem-1844	175	6	revealed	reveal	VERB
eurjchem-1844	175	7	from	from	ADP
eurjchem-1844	175	8	the	the	DET
eurjchem-1844	175	9	views	view	NOUN
eurjchem-1844	175	10	of	of	ADP
eurjchem-1844	175	11	electro	electro	ADJ
eurjchem-1844	175	12	-	-	PUNCT
eurjchem-1844	175	13	static	static	ADJ
eurjchem-1844	175	14	potential	potential	NOUN
eurjchem-1844	175	15	mapped	map	VERB
eurjchem-1844	175	16	over	over	ADP
eurjchem-1844	175	17	hirshfeld	hirshfeld	PROPN
eurjchem-1844	175	18	surface	surface	NOUN
eurjchem-1844	175	19	,	,	PUNCT
eurjchem-1844	175	20	shown	show	VERB
eurjchem-1844	175	21	in	in	ADP
eurjchem-1844	175	22	figure	figure	NOUN
eurjchem-1844	175	23	4	4	NUM
eurjchem-1844	175	24	.	.	PUNCT
eurjchem-1844	176	1	the	the	DET
eurjchem-1844	176	2	acceptor	acceptor	NOUN
eurjchem-1844	176	3	and	and	CCONJ
eurjchem-1844	176	4	donor	donor	NOUN
eurjchem-1844	176	5	atoms	atom	NOUN
eurjchem-1844	176	6	participating	participate	VERB
eurjchem-1844	176	7	in	in	ADP
eurjchem-1844	176	8	these	these	DET
eurjchem-1844	176	9	interactions	interaction	NOUN
eurjchem-1844	176	10	are	be	AUX
eurjchem-1844	176	11	shown	show	VERB
eurjchem-1844	176	12	with	with	ADP
eurjchem-1844	176	13	respective	respective	ADJ
eurjchem-1844	176	14	negative	negative	ADJ
eurjchem-1844	176	15	(	(	PUNCT
eurjchem-1844	176	16	red	red	ADJ
eurjchem-1844	176	17	regions	region	NOUN
eurjchem-1844	176	18	)	)	PUNCT
eurjchem-1844	176	19	and	and	CCONJ
eurjchem-1844	176	20	positive	positive	ADJ
eurjchem-1844	176	21	electrostatic	electrostatic	ADJ
eurjchem-1844	176	22	potentials	potential	NOUN
eurjchem-1844	176	23	(	(	PUNCT
eurjchem-1844	176	24	blue	blue	ADJ
eurjchem-1844	176	25	regions	region	NOUN
eurjchem-1844	176	26	)	)	PUNCT
eurjchem-1844	176	27	.	.	PUNCT
eurjchem-1844	177	1	3.3	3.3	NUM
eurjchem-1844	177	2	.	.	PUNCT
eurjchem-1844	178	1	dft	dft	PROPN
eurjchem-1844	178	2	calculations	calculation	NOUN
eurjchem-1844	178	3	the	the	DET
eurjchem-1844	178	4	potential	potential	ADJ
eurjchem-1844	178	5	energy	energy	NOUN
eurjchem-1844	178	6	surface	surface	NOUN
eurjchem-1844	178	7	(	(	PUNCT
eurjchem-1844	178	8	pes	pe	NOUN
eurjchem-1844	178	9	)	)	PUNCT
eurjchem-1844	178	10	scan	scan	NOUN
eurjchem-1844	178	11	has	have	AUX
eurjchem-1844	178	12	been	be	AUX
eurjchem-1844	178	13	carried	carry	VERB
eurjchem-1844	178	14	out	out	ADP
eurjchem-1844	178	15	on	on	ADP
eurjchem-1844	178	16	dihedral	dihedral	ADJ
eurjchem-1844	178	17	angles	angle	NOUN
eurjchem-1844	178	18	c1	c1	NOUN
eurjchem-1844	178	19	-	-	PUNCT
eurjchem-1844	178	20	c3	c3	PROPN
eurjchem-1844	178	21	-	-	PUNCT
eurjchem-1844	178	22	c12	c12	NOUN
eurjchem-1844	178	23	-	-	PUNCT
eurjchem-1844	178	24	h14	h14	NOUN
eurjchem-1844	178	25	,	,	PUNCT
eurjchem-1844	178	26	c30	c30	PROPN
eurjchem-1844	178	27	-	-	PUNCT
eurjchem-1844	178	28	n35	n35	NUM
eurjchem-1844	178	29	-	-	PUNCT
eurjchem-1844	178	30	c12	c12	NOUN
eurjchem-1844	178	31	-	-	PUNCT
eurjchem-1844	178	32	h14	h14	NOUN
eurjchem-1844	178	33	at	at	ADP
eurjchem-1844	178	34	hf/631	hf/631	NOUN
eurjchem-1844	178	35	g	g	ADP
eurjchem-1844	178	36	level	level	NOUN
eurjchem-1844	178	37	to	to	PART
eurjchem-1844	178	38	examine	examine	VERB
eurjchem-1844	178	39	all	all	DET
eurjchem-1844	178	40	possible	possible	ADJ
eurjchem-1844	178	41	conformations	conformation	NOUN
eurjchem-1844	178	42	of	of	ADP
eurjchem-1844	178	43	the	the	DET
eurjchem-1844	178	44	title	title	NOUN
eurjchem-1844	178	45	compound	compound	NOUN
eurjchem-1844	178	46	.	.	PUNCT
eurjchem-1844	179	1	the	the	DET
eurjchem-1844	179	2	pes	pes	PROPN
eurjchem-1844	179	3	scan	scan	PROPN
eurjchem-1844	179	4	was	be	AUX
eurjchem-1844	179	5	done	do	VERB
eurjchem-1844	179	6	by	by	ADP
eurjchem-1844	179	7	minimizing	minimize	VERB
eurjchem-1844	179	8	the	the	DET
eurjchem-1844	179	9	potential	potential	ADJ
eurjchem-1844	179	10	energy	energy	NOUN
eurjchem-1844	179	11	in	in	ADP
eurjchem-1844	179	12	all	all	DET
eurjchem-1844	179	13	geometrical	geometrical	ADJ
eurjchem-1844	179	14	parameters	parameter	NOUN
eurjchem-1844	179	15	by	by	ADP
eurjchem-1844	179	16	changing	change	VERB
eurjchem-1844	179	17	the	the	DET
eurjchem-1844	179	18	dihedral	dihedral	ADJ
eurjchem-1844	179	19	angle	angle	NOUN
eurjchem-1844	179	20	for	for	ADP
eurjchem-1844	179	21	360	360	NUM
eurjchem-1844	179	22	°	°	NOUN
eurjchem-1844	179	23	rotation	rotation	NOUN
eurjchem-1844	179	24	for	for	ADP
eurjchem-1844	179	25	both	both	DET
eurjchem-1844	179	26	dihedral	dihedral	ADJ
eurjchem-1844	179	27	angles	angle	NOUN
eurjchem-1844	179	28	at	at	ADP
eurjchem-1844	179	29	steps	step	NOUN
eurjchem-1844	179	30	of	of	ADP
eurjchem-1844	179	31	every	every	DET
eurjchem-1844	179	32	20	20	NUM
eurjchem-1844	179	33	°	°	NOUN
eurjchem-1844	179	34	.	.	PROPN
eurjchem-1844	180	1	2019	2019	NUM
eurjchem-1844	180	2	–	–	PUNCT
eurjchem-1844	180	3	european	european	ADJ
eurjchem-1844	180	4	journal	journal	NOUN
eurjchem-1844	180	5	of	of	ADP
eurjchem-1844	180	6	chemistry	chemistry	NOUN
eurjchem-1844	180	7	–	–	PUNCT
eurjchem-1844	180	8	cc	cc	NOUN
eurjchem-1844	180	9	by	by	ADP
eurjchem-1844	180	10	nc	nc	PROPN
eurjchem-1844	180	11	–	–	PUNCT
eurjchem-1844	180	12	doi	doi	NOUN
eurjchem-1844	180	13	:	:	PUNCT
eurjchem-1844	180	14	10.5155	10.5155	NUM
eurjchem-1844	180	15	/	/	SYM
eurjchem-1844	180	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	180	17	-	-	SYM
eurjchem-1844	180	18	294.1844	294.1844	NUM
eurjchem-1844	180	19	somagond	somagond	NOUN
eurjchem-1844	180	20	et	et	PROPN
eurjchem-1844	180	21	al	al	PROPN
eurjchem-1844	180	22	.	.	PUNCT
eurjchem-1844	180	23	/	/	SYM
eurjchem-1844	180	24	european	european	PROPN
eurjchem-1844	180	25	journal	journal	PROPN
eurjchem-1844	180	26	of	of	ADP
eurjchem-1844	180	27	chemistry	chemistry	NOUN
eurjchem-1844	180	28	10	10	NUM
eurjchem-1844	180	29	(	(	PUNCT
eurjchem-1844	180	30	4	4	NUM
eurjchem-1844	180	31	)	)	PUNCT
eurjchem-1844	180	32	(	(	PUNCT
eurjchem-1844	180	33	2019	2019	NUM
eurjchem-1844	180	34	)	)	PUNCT
eurjchem-1844	180	35	281	281	NUM
eurjchem-1844	180	36	-	-	SYM
eurjchem-1844	180	37	294	294	NUM
eurjchem-1844	180	38	287	287	NUM
eurjchem-1844	180	39	figure	figure	NOUN
eurjchem-1844	180	40	3	3	NUM
eurjchem-1844	180	41	.	.	PUNCT
eurjchem-1844	180	42	2d	2d	NUM
eurjchem-1844	180	43	finger	finger	NOUN
eurjchem-1844	180	44	print	print	NOUN
eurjchem-1844	180	45	plots	plot	NOUN
eurjchem-1844	180	46	of	of	ADP
eurjchem-1844	180	47	tmq	tmq	PROPN
eurjchem-1844	180	48	.	.	PUNCT
eurjchem-1844	181	1	figure	figure	NOUN
eurjchem-1844	182	1	4	4	NUM
eurjchem-1844	182	2	.	.	PUNCT
eurjchem-1844	182	3	dnorm	dnorm	NOUN
eurjchem-1844	182	4	mapped	map	VERB
eurjchem-1844	182	5	over	over	ADP
eurjchem-1844	182	6	the	the	DET
eurjchem-1844	182	7	hirshfeld	hirshfeld	PROPN
eurjchem-1844	182	8	surface	surface	NOUN
eurjchem-1844	182	9	with	with	ADP
eurjchem-1844	182	10	color	color	NOUN
eurjchem-1844	182	11	scale	scale	NOUN
eurjchem-1844	182	12	in	in	ADP
eurjchem-1844	182	13	the	the	DET
eurjchem-1844	182	14	range	range	NOUN
eurjchem-1844	182	15	-0.21	-0.21	ADP
eurjchem-1844	182	16	au	au	X
eurjchem-1844	182	17	(	(	PUNCT
eurjchem-1844	182	18	red	red	PROPN
eurjchem-1844	182	19	)	)	PUNCT
eurjchem-1844	182	20	to	to	ADP
eurjchem-1844	182	21	1.2	1.2	NUM
eurjchem-1844	182	22	au	au	X
eurjchem-1844	182	23	(	(	PUNCT
eurjchem-1844	182	24	blue	blue	ADJ
eurjchem-1844	182	25	)	)	PUNCT
eurjchem-1844	182	26	,	,	PUNCT
eurjchem-1844	182	27	green	green	ADJ
eurjchem-1844	182	28	dotted	dotted	ADJ
eurjchem-1844	182	29	lines	line	NOUN
eurjchem-1844	182	30	show	show	VERB
eurjchem-1844	182	31	c	c	NOUN
eurjchem-1844	182	32	-	-	PUNCT
eurjchem-1844	182	33	h···o	h···o	NOUN
eurjchem-1844	182	34	intermolecular	intermolecular	ADJ
eurjchem-1844	182	35	interaction	interaction	NOUN
eurjchem-1844	182	36	.	.	PUNCT
eurjchem-1844	183	1	the	the	DET
eurjchem-1844	183	2	acceptor	acceptor	NOUN
eurjchem-1844	183	3	and	and	CCONJ
eurjchem-1844	183	4	donor	donor	NOUN
eurjchem-1844	183	5	atoms	atom	NOUN
eurjchem-1844	183	6	are	be	AUX
eurjchem-1844	183	7	shown	show	VERB
eurjchem-1844	183	8	with	with	ADP
eurjchem-1844	183	9	respective	respective	ADJ
eurjchem-1844	183	10	negative	negative	ADJ
eurjchem-1844	183	11	(	(	PUNCT
eurjchem-1844	183	12	red	red	ADJ
eurjchem-1844	183	13	)	)	PUNCT
eurjchem-1844	183	14	and	and	CCONJ
eurjchem-1844	183	15	positive	positive	ADJ
eurjchem-1844	183	16	electrostatic	electrostatic	ADJ
eurjchem-1844	183	17	potentials	potential	NOUN
eurjchem-1844	183	18	(	(	PUNCT
eurjchem-1844	183	19	blue	blue	ADJ
eurjchem-1844	183	20	)	)	PUNCT
eurjchem-1844	183	21	.	.	PUNCT
eurjchem-1844	184	1	the	the	DET
eurjchem-1844	184	2	geometry	geometry	NOUN
eurjchem-1844	184	3	of	of	ADP
eurjchem-1844	184	4	molecule	molecule	NOUN
eurjchem-1844	184	5	at	at	ADP
eurjchem-1844	184	6	local	local	ADJ
eurjchem-1844	184	7	minima	minima	NOUN
eurjchem-1844	184	8	is	be	AUX
eurjchem-1844	184	9	selected	select	VERB
eurjchem-1844	184	10	on	on	ADP
eurjchem-1844	184	11	the	the	DET
eurjchem-1844	184	12	basis	basis	NOUN
eurjchem-1844	184	13	of	of	ADP
eurjchem-1844	184	14	results	result	NOUN
eurjchem-1844	184	15	obtained	obtain	VERB
eurjchem-1844	184	16	in	in	ADP
eurjchem-1844	184	17	pes	pes	PROPN
eurjchem-1844	184	18	scan	scan	PROPN
eurjchem-1844	184	19	study	study	PROPN
eurjchem-1844	184	20	.	.	PUNCT
eurjchem-1844	185	1	the	the	DET
eurjchem-1844	185	2	geometry	geometry	NOUN
eurjchem-1844	185	3	at	at	ADP
eurjchem-1844	185	4	local	local	ADJ
eurjchem-1844	185	5	minima	minima	NOUN
eurjchem-1844	185	6	has	have	AUX
eurjchem-1844	185	7	been	be	AUX
eurjchem-1844	185	8	assumed	assume	VERB
eurjchem-1844	185	9	as	as	ADP
eurjchem-1844	185	10	starting	start	VERB
eurjchem-1844	185	11	point	point	NOUN
eurjchem-1844	185	12	for	for	ADP
eurjchem-1844	185	13	the	the	DET
eurjchem-1844	185	14	optimization	optimization	NOUN
eurjchem-1844	185	15	calculation	calculation	NOUN
eurjchem-1844	185	16	by	by	ADP
eurjchem-1844	185	17	utilizing	utilize	VERB
eurjchem-1844	185	18	becke	becke	NOUN
eurjchem-1844	185	19	’s	’s	PART
eurjchem-1844	185	20	three	three	NUM
eurjchem-1844	185	21	parameter	parameter	NOUN
eurjchem-1844	185	22	hybrid	hybrid	ADJ
eurjchem-1844	185	23	model	model	NOUN
eurjchem-1844	185	24	with	with	ADP
eurjchem-1844	185	25	the	the	DET
eurjchem-1844	185	26	lee	lee	PROPN
eurjchem-1844	185	27	-	-	PUNCT
eurjchem-1844	185	28	yang	yang	PROPN
eurjchem-1844	185	29	-	-	PUNCT
eurjchem-1844	185	30	parr	parr	PROPN
eurjchem-1844	185	31	correlation	correlation	NOUN
eurjchem-1844	185	32	functional	functional	ADJ
eurjchem-1844	185	33	(	(	PUNCT
eurjchem-1844	185	34	b3lyp	b3lyp	NOUN
eurjchem-1844	185	35	)	)	PUNCT
eurjchem-1844	185	36	method	method	NOUN
eurjchem-1844	185	37	.	.	PUNCT
eurjchem-1844	186	1	the	the	DET
eurjchem-1844	186	2	geometrical	geometrical	ADJ
eurjchem-1844	186	3	parameters	parameter	NOUN
eurjchem-1844	186	4	(	(	PUNCT
eurjchem-1844	186	5	bond	bond	NOUN
eurjchem-1844	186	6	lengths	length	NOUN
eurjchem-1844	186	7	,	,	PUNCT
eurjchem-1844	186	8	bond	bond	NOUN
eurjchem-1844	186	9	angles	angle	NOUN
eurjchem-1844	186	10	and	and	CCONJ
eurjchem-1844	186	11	dihedral	dihedral	ADJ
eurjchem-1844	186	12	angles	angle	NOUN
eurjchem-1844	186	13	)	)	PUNCT
eurjchem-1844	186	14	obtained	obtain	VERB
eurjchem-1844	186	15	by	by	ADP
eurjchem-1844	186	16	b3lyp/631++g(d	b3lyp/631++g(d	PROPN
eurjchem-1844	186	17	,	,	PUNCT
eurjchem-1844	186	18	p	p	NOUN
eurjchem-1844	186	19	)	)	PUNCT
eurjchem-1844	186	20	and	and	CCONJ
eurjchem-1844	186	21	b3lyp/6	b3lyp/6	NOUN
eurjchem-1844	186	22	-	-	PUNCT
eurjchem-1844	186	23	31++g(2d	31++g(2d	NUM
eurjchem-1844	186	24	,	,	PUNCT
eurjchem-1844	186	25	p	p	NOUN
eurjchem-1844	186	26	)	)	PUNCT
eurjchem-1844	186	27	methods	method	NOUN
eurjchem-1844	186	28	are	be	AUX
eurjchem-1844	186	29	compared	compare	VERB
eurjchem-1844	186	30	with	with	ADP
eurjchem-1844	186	31	experimental	experimental	ADJ
eurjchem-1844	186	32	results	result	NOUN
eurjchem-1844	186	33	and	and	CCONJ
eurjchem-1844	186	34	were	be	AUX
eurjchem-1844	186	35	found	find	VERB
eurjchem-1844	186	36	to	to	PART
eurjchem-1844	186	37	be	be	AUX
eurjchem-1844	186	38	reasonably	reasonably	ADV
eurjchem-1844	186	39	in	in	ADP
eurjchem-1844	186	40	good	good	ADJ
eurjchem-1844	186	41	agreement	agreement	NOUN
eurjchem-1844	186	42	with	with	ADP
eurjchem-1844	186	43	each	each	DET
eurjchem-1844	186	44	other	other	ADJ
eurjchem-1844	186	45	(	(	PUNCT
eurjchem-1844	186	46	tables	table	NOUN
eurjchem-1844	186	47	1	1	NUM
eurjchem-1844	186	48	-	-	SYM
eurjchem-1844	186	49	3	3	NUM
eurjchem-1844	186	50	)	)	PUNCT
eurjchem-1844	186	51	.	.	PUNCT
eurjchem-1844	187	1	eventually	eventually	ADV
eurjchem-1844	187	2	the	the	DET
eurjchem-1844	187	3	theoretical	theoretical	ADJ
eurjchem-1844	187	4	and	and	CCONJ
eurjchem-1844	187	5	experimental	experimental	ADJ
eurjchem-1844	187	6	values	value	NOUN
eurjchem-1844	187	7	differ	differ	VERB
eurjchem-1844	187	8	slightly	slightly	ADV
eurjchem-1844	187	9	,	,	PUNCT
eurjchem-1844	187	10	as	as	SCONJ
eurjchem-1844	187	11	the	the	DET
eurjchem-1844	187	12	experimental	experimental	ADJ
eurjchem-1844	187	13	values	value	NOUN
eurjchem-1844	187	14	of	of	ADP
eurjchem-1844	187	15	molecule	molecule	NOUN
eurjchem-1844	187	16	have	have	AUX
eurjchem-1844	187	17	been	be	AUX
eurjchem-1844	187	18	recorded	record	VERB
eurjchem-1844	187	19	in	in	ADP
eurjchem-1844	187	20	solid	solid	ADJ
eurjchem-1844	187	21	phase	phase	NOUN
eurjchem-1844	187	22	while	while	SCONJ
eurjchem-1844	187	23	theoretical	theoretical	ADJ
eurjchem-1844	187	24	values	value	NOUN
eurjchem-1844	187	25	were	be	AUX
eurjchem-1844	187	26	computed	compute	VERB
eurjchem-1844	187	27	in	in	ADP
eurjchem-1844	187	28	gas	gas	NOUN
eurjchem-1844	187	29	phase	phase	NOUN
eurjchem-1844	187	30	.	.	PUNCT
eurjchem-1844	188	1	the	the	DET
eurjchem-1844	188	2	optimized	optimize	VERB
eurjchem-1844	188	3	structure	structure	NOUN
eurjchem-1844	188	4	(	(	PUNCT
eurjchem-1844	188	5	figure	figure	NOUN
eurjchem-1844	188	6	5	5	NUM
eurjchem-1844	188	7	)	)	PUNCT
eurjchem-1844	188	8	from	from	ADP
eurjchem-1844	188	9	theoretical	theoretical	ADJ
eurjchem-1844	188	10	calculation	calculation	NOUN
eurjchem-1844	188	11	(	(	PUNCT
eurjchem-1844	188	12	dft	dft	NOUN
eurjchem-1844	188	13	)	)	PUNCT
eurjchem-1844	188	14	is	be	AUX
eurjchem-1844	188	15	superimposed	superimpose	VERB
eurjchem-1844	188	16	with	with	ADP
eurjchem-1844	188	17	the	the	DET
eurjchem-1844	188	18	molecular	molecular	ADJ
eurjchem-1844	188	19	skeleton	skeleton	NOUN
eurjchem-1844	188	20	from	from	ADP
eurjchem-1844	188	21	xrd	xrd	PROPN
eurjchem-1844	188	22	,	,	PUNCT
eurjchem-1844	188	23	giving	give	VERB
eurjchem-1844	188	24	a	a	DET
eurjchem-1844	188	25	molecular	molecular	ADJ
eurjchem-1844	188	26	overlay	overlay	NOUN
eurjchem-1844	188	27	rmsd	rmsd	NOUN
eurjchem-1844	188	28	value	value	NOUN
eurjchem-1844	188	29	of	of	ADP
eurjchem-1844	188	30	0.09	0.09	NUM
eurjchem-1844	188	31	å	å	NOUN
eurjchem-1844	188	32	(	(	PUNCT
eurjchem-1844	188	33	figure	figure	NOUN
eurjchem-1844	188	34	6	6	NUM
eurjchem-1844	188	35	)	)	PUNCT
eurjchem-1844	188	36	.	.	PUNCT
eurjchem-1844	189	1	from	from	ADP
eurjchem-1844	189	2	the	the	DET
eurjchem-1844	189	3	obtained	obtain	VERB
eurjchem-1844	189	4	results	result	NOUN
eurjchem-1844	189	5	,	,	PUNCT
eurjchem-1844	189	6	it	it	PRON
eurjchem-1844	189	7	is	be	AUX
eurjchem-1844	189	8	concluded	conclude	VERB
eurjchem-1844	189	9	that	that	SCONJ
eurjchem-1844	189	10	the	the	DET
eurjchem-1844	189	11	b3lyp	b3lyp	PROPN
eurjchem-1844	189	12	calculations	calculation	NOUN
eurjchem-1844	189	13	very	very	ADV
eurjchem-1844	189	14	well	well	ADV
eurjchem-1844	189	15	reproduced	reproduce	VERB
eurjchem-1844	189	16	the	the	DET
eurjchem-1844	189	17	geometry	geometry	NOUN
eurjchem-1844	189	18	of	of	ADP
eurjchem-1844	189	19	tmq	tmq	PROPN
eurjchem-1844	189	20	.	.	PUNCT
eurjchem-1844	190	1	3.4	3.4	NUM
eurjchem-1844	190	2	.	.	PUNCT
eurjchem-1844	191	1	molecular	molecular	ADJ
eurjchem-1844	191	2	electrostatic	electrostatic	ADJ
eurjchem-1844	191	3	potential	potential	NOUN
eurjchem-1844	191	4	(	(	PUNCT
eurjchem-1844	191	5	mep	mep	PROPN
eurjchem-1844	191	6	)	)	PUNCT
eurjchem-1844	191	7	the	the	DET
eurjchem-1844	191	8	mep	mep	PROPN
eurjchem-1844	191	9	plot	plot	NOUN
eurjchem-1844	191	10	of	of	ADP
eurjchem-1844	191	11	tmq	tmq	NOUN
eurjchem-1844	191	12	(	(	PUNCT
eurjchem-1844	191	13	figure	figure	NOUN
eurjchem-1844	191	14	5	5	NUM
eurjchem-1844	191	15	)	)	PUNCT
eurjchem-1844	191	16	provides	provide	VERB
eurjchem-1844	191	17	a	a	DET
eurjchem-1844	191	18	visual	visual	ADJ
eurjchem-1844	191	19	image	image	NOUN
eurjchem-1844	191	20	of	of	ADP
eurjchem-1844	191	21	the	the	DET
eurjchem-1844	191	22	chemically	chemically	ADV
eurjchem-1844	191	23	active	active	ADJ
eurjchem-1844	191	24	sites	site	NOUN
eurjchem-1844	191	25	and	and	CCONJ
eurjchem-1844	191	26	comparative	comparative	ADJ
eurjchem-1844	191	27	reactivity	reactivity	NOUN
eurjchem-1844	191	28	of	of	ADP
eurjchem-1844	191	29	atoms	atom	NOUN
eurjchem-1844	191	30	.	.	PUNCT
eurjchem-1844	192	1	the	the	DET
eurjchem-1844	192	2	negative	negative	ADJ
eurjchem-1844	192	3	electrostatic	electrostatic	ADJ
eurjchem-1844	192	4	potential	potential	NOUN
eurjchem-1844	192	5	(	(	PUNCT
eurjchem-1844	192	6	red	red	ADJ
eurjchem-1844	192	7	)	)	PUNCT
eurjchem-1844	192	8	regions	region	NOUN
eurjchem-1844	192	9	are	be	AUX
eurjchem-1844	192	10	mainly	mainly	ADV
eurjchem-1844	192	11	localized	localize	VERB
eurjchem-1844	192	12	of	of	ADP
eurjchem-1844	192	13	c	c	NOUN
eurjchem-1844	192	14	=	=	NOUN
eurjchem-1844	192	15	o	o	NOUN
eurjchem-1844	192	16	and	and	CCONJ
eurjchem-1844	192	17	c	c	NOUN
eurjchem-1844	192	18	=	=	NOUN
eurjchem-1844	192	19	n	n	PRON
eurjchem-1844	192	20	group	group	NOUN
eurjchem-1844	192	21	and	and	CCONJ
eurjchem-1844	192	22	are	be	AUX
eurjchem-1844	192	23	promising	promise	VERB
eurjchem-1844	192	24	sites	site	NOUN
eurjchem-1844	192	25	for	for	ADP
eurjchem-1844	192	26	electrophilic	electrophilic	ADJ
eurjchem-1844	192	27	attack	attack	NOUN
eurjchem-1844	192	28	.	.	PUNCT
eurjchem-1844	193	1	the	the	DET
eurjchem-1844	193	2	positive	positive	ADJ
eurjchem-1844	193	3	regions	region	NOUN
eurjchem-1844	193	4	(	(	PUNCT
eurjchem-1844	193	5	blue	blue	ADJ
eurjchem-1844	193	6	)	)	PUNCT
eurjchem-1844	193	7	are	be	AUX
eurjchem-1844	193	8	localized	localize	VERB
eurjchem-1844	193	9	on	on	ADP
eurjchem-1844	193	10	all	all	DET
eurjchem-1844	193	11	the	the	DET
eurjchem-1844	193	12	rings	ring	NOUN
eurjchem-1844	193	13	,	,	PUNCT
eurjchem-1844	193	14	representing	represent	VERB
eurjchem-1844	193	15	possible	possible	ADJ
eurjchem-1844	193	16	sites	site	NOUN
eurjchem-1844	193	17	for	for	ADP
eurjchem-1844	193	18	nucleophilic	nucleophilic	ADJ
eurjchem-1844	193	19	attack	attack	NOUN
eurjchem-1844	193	20	.	.	PUNCT
eurjchem-1844	194	1	3.5	3.5	NUM
eurjchem-1844	194	2	.	.	PUNCT
eurjchem-1844	194	3	frontier	frontier	NOUN
eurjchem-1844	194	4	molecular	molecular	ADJ
eurjchem-1844	194	5	orbitals	orbital	NOUN
eurjchem-1844	194	6	the	the	DET
eurjchem-1844	194	7	frontier	frontier	NOUN
eurjchem-1844	194	8	molecular	molecular	ADJ
eurjchem-1844	194	9	orbital	orbital	NOUN
eurjchem-1844	194	10	,	,	PUNCT
eurjchem-1844	194	11	the	the	DET
eurjchem-1844	194	12	highest	high	ADJ
eurjchem-1844	194	13	occupied	occupy	VERB
eurjchem-1844	194	14	molecular	molecular	ADJ
eurjchem-1844	194	15	orbital	orbital	ADJ
eurjchem-1844	194	16	(	(	PUNCT
eurjchem-1844	194	17	homo	homo	NOUN
eurjchem-1844	194	18	)	)	PUNCT
eurjchem-1844	194	19	and	and	CCONJ
eurjchem-1844	194	20	lowest	low	ADJ
eurjchem-1844	194	21	unoccupied	unoccupied	ADJ
eurjchem-1844	194	22	molecular	molecular	ADJ
eurjchem-1844	194	23	orbital	orbital	ADJ
eurjchem-1844	194	24	(	(	PUNCT
eurjchem-1844	194	25	lumo	lumo	NOUN
eurjchem-1844	194	26	)	)	PUNCT
eurjchem-1844	194	27	are	be	AUX
eurjchem-1844	194	28	key	key	ADJ
eurjchem-1844	194	29	factors	factor	NOUN
eurjchem-1844	194	30	for	for	ADP
eurjchem-1844	194	31	quantum	quantum	ADJ
eurjchem-1844	194	32	chemistry	chemistry	NOUN
eurjchem-1844	194	33	and	and	CCONJ
eurjchem-1844	194	34	the	the	DET
eurjchem-1844	194	35	way	way	NOUN
eurjchem-1844	194	36	of	of	ADP
eurjchem-1844	194	37	the	the	DET
eurjchem-1844	194	38	molecule	molecule	NOUN
eurjchem-1844	194	39	interacts	interact	VERB
eurjchem-1844	194	40	with	with	ADP
eurjchem-1844	194	41	other	other	ADJ
eurjchem-1844	194	42	species	specie	NOUN
eurjchem-1844	194	43	may	may	AUX
eurjchem-1844	194	44	be	be	AUX
eurjchem-1844	194	45	analyzed	analyze	VERB
eurjchem-1844	194	46	by	by	ADP
eurjchem-1844	194	47	knowing	know	VERB
eurjchem-1844	194	48	the	the	DET
eurjchem-1844	194	49	homo	homo	NOUN
eurjchem-1844	194	50	and	and	CCONJ
eurjchem-1844	194	51	lumo	lumo	NOUN
eurjchem-1844	194	52	energy	energy	NOUN
eurjchem-1844	194	53	values	value	NOUN
eurjchem-1844	194	54	.	.	PUNCT
eurjchem-1844	195	1	for	for	ADP
eurjchem-1844	195	2	organic	organic	ADJ
eurjchem-1844	195	3	derivatives	derivative	NOUN
eurjchem-1844	195	4	,	,	PUNCT
eurjchem-1844	195	5	the	the	DET
eurjchem-1844	195	6	homo	homo	NOUN
eurjchem-1844	195	7	-	-	PUNCT
eurjchem-1844	195	8	lumo	lumo	NOUN
eurjchem-1844	195	9	gap	gap	NOUN
eurjchem-1844	195	10	is	be	AUX
eurjchem-1844	195	11	very	very	ADV
eurjchem-1844	195	12	important	important	ADJ
eurjchem-1844	195	13	because	because	SCONJ
eurjchem-1844	195	14	they	they	PRON
eurjchem-1844	195	15	relate	relate	VERB
eurjchem-1844	195	16	to	to	ADP
eurjchem-1844	195	17	specific	specific	ADJ
eurjchem-1844	195	18	movements	movement	NOUN
eurjchem-1844	195	19	of	of	ADP
eurjchem-1844	195	20	electrons	electron	NOUN
eurjchem-1844	195	21	and	and	CCONJ
eurjchem-1844	195	22	may	may	AUX
eurjchem-1844	195	23	be	be	AUX
eurjchem-1844	195	24	most	most	ADV
eurjchem-1844	195	25	significant	significant	ADJ
eurjchem-1844	195	26	for	for	ADP
eurjchem-1844	195	27	single	single	ADJ
eurjchem-1844	195	28	electron	electron	NOUN
eurjchem-1844	195	29	transfer	transfer	NOUN
eurjchem-1844	195	30	.	.	PUNCT
eurjchem-1844	196	1	2019	2019	NUM
eurjchem-1844	196	2	–	–	PUNCT
eurjchem-1844	196	3	european	european	ADJ
eurjchem-1844	196	4	journal	journal	NOUN
eurjchem-1844	196	5	of	of	ADP
eurjchem-1844	196	6	chemistry	chemistry	NOUN
eurjchem-1844	196	7	–	–	PUNCT
eurjchem-1844	196	8	cc	cc	NOUN
eurjchem-1844	196	9	by	by	ADP
eurjchem-1844	196	10	nc	nc	PROPN
eurjchem-1844	196	11	–	–	PUNCT
eurjchem-1844	196	12	doi	doi	NOUN
eurjchem-1844	196	13	:	:	PUNCT
eurjchem-1844	196	14	10.5155	10.5155	NUM
eurjchem-1844	196	15	/	/	SYM
eurjchem-1844	196	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	196	17	-	-	PUNCT
eurjchem-1844	196	18	294.1844	294.1844	NUM
eurjchem-1844	196	19	288	288	NUM
eurjchem-1844	196	20	somagond	somagond	NOUN
eurjchem-1844	196	21	et	et	PROPN
eurjchem-1844	196	22	al	al	PROPN
eurjchem-1844	196	23	.	.	PUNCT
eurjchem-1844	196	24	/	/	SYM
eurjchem-1844	196	25	european	european	PROPN
eurjchem-1844	196	26	journal	journal	PROPN
eurjchem-1844	196	27	of	of	ADP
eurjchem-1844	196	28	chemistry	chemistry	NOUN
eurjchem-1844	196	29	10	10	NUM
eurjchem-1844	196	30	(	(	PUNCT
eurjchem-1844	196	31	4	4	NUM
eurjchem-1844	196	32	)	)	PUNCT
eurjchem-1844	196	33	(	(	PUNCT
eurjchem-1844	196	34	2019	2019	NUM
eurjchem-1844	196	35	)	)	PUNCT
eurjchem-1844	196	36	281	281	NUM
eurjchem-1844	196	37	-	-	SYM
eurjchem-1844	196	38	294	294	NUM
eurjchem-1844	196	39	figure	figure	NOUN
eurjchem-1844	196	40	5	5	NUM
eurjchem-1844	196	41	.	.	PUNCT
eurjchem-1844	197	1	the	the	DET
eurjchem-1844	197	2	optimized	optimize	VERB
eurjchem-1844	197	3	geometry	geometry	NOUN
eurjchem-1844	197	4	andmep	andmep	NOUN
eurjchem-1844	197	5	plot	plot	NOUN
eurjchem-1844	197	6	of	of	ADP
eurjchem-1844	197	7	tmq	tmq	PROPN
eurjchem-1844	197	8	.	.	PUNCT
eurjchem-1844	198	1	figure	figure	VERB
eurjchem-1844	198	2	6	6	NUM
eurjchem-1844	198	3	.	.	PUNCT
eurjchem-1844	198	4	superimposition	superimposition	NOUN
eurjchem-1844	198	5	diagram	diagram	NOUN
eurjchem-1844	198	6	tmq	tmq	NOUN
eurjchem-1844	198	7	,	,	PUNCT
eurjchem-1844	198	8	experimental	experimental	ADJ
eurjchem-1844	198	9	(	(	PUNCT
eurjchem-1844	198	10	yellow	yellow	PROPN
eurjchem-1844	198	11	stick	stick	PROPN
eurjchem-1844	198	12	model	model	PROPN
eurjchem-1844	198	13	)	)	PUNCT
eurjchem-1844	198	14	and	and	CCONJ
eurjchem-1844	198	15	theoretical	theoretical	ADJ
eurjchem-1844	198	16	(	(	PUNCT
eurjchem-1844	198	17	green	green	PROPN
eurjchem-1844	198	18	stick	stick	PROPN
eurjchem-1844	198	19	model	model	PROPN
eurjchem-1844	198	20	)	)	PUNCT
eurjchem-1844	198	21	.	.	PUNCT
eurjchem-1844	199	1	figure	figure	VERB
eurjchem-1844	199	2	7	7	NUM
eurjchem-1844	199	3	.	.	PUNCT
eurjchem-1844	200	1	the	the	DET
eurjchem-1844	200	2	molecular	molecular	ADJ
eurjchem-1844	200	3	orbitals	orbital	NOUN
eurjchem-1844	200	4	and	and	CCONJ
eurjchem-1844	200	5	energies	energy	NOUN
eurjchem-1844	200	6	for	for	ADP
eurjchem-1844	200	7	the	the	DET
eurjchem-1844	200	8	homo	homo	NOUN
eurjchem-1844	200	9	and	and	CCONJ
eurjchem-1844	200	10	lumo	lumo	NOUN
eurjchem-1844	200	11	of	of	ADP
eurjchem-1844	200	12	tmq	tmq	NOUN
eurjchem-1844	200	13	.	.	PUNCT
eurjchem-1844	201	1	the	the	DET
eurjchem-1844	201	2	value	value	NOUN
eurjchem-1844	201	3	of	of	ADP
eurjchem-1844	201	4	homo	homo	NOUN
eurjchem-1844	201	5	,	,	PUNCT
eurjchem-1844	201	6	lumo	lumo	NOUN
eurjchem-1844	201	7	and	and	CCONJ
eurjchem-1844	201	8	homo	homo	NOUN
eurjchem-1844	201	9	-	-	PUNCT
eurjchem-1844	201	10	lumo	lumo	NOUN
eurjchem-1844	201	11	energy	energy	NOUN
eurjchem-1844	201	12	gap	gap	NOUN
eurjchem-1844	201	13	for	for	ADP
eurjchem-1844	201	14	the	the	DET
eurjchem-1844	201	15	tmq	tmq	NOUN
eurjchem-1844	201	16	was	be	AUX
eurjchem-1844	201	17	calculated	calculate	VERB
eurjchem-1844	201	18	by	by	ADP
eurjchem-1844	201	19	dft	dft	PROPN
eurjchem-1844	201	20	/	/	SYM
eurjchem-1844	201	21	b3lyp	b3lyp	PROPN
eurjchem-1844	201	22	method	method	NOUN
eurjchem-1844	201	23	with	with	ADP
eurjchem-1844	201	24	6311++g(2d	6311++g(2d	PROPN
eurjchem-1844	201	25	,	,	PUNCT
eurjchem-1844	201	26	p	p	NOUN
eurjchem-1844	201	27	)	)	PUNCT
eurjchem-1844	201	28	basis	basis	NOUN
eurjchem-1844	201	29	set	set	NOUN
eurjchem-1844	201	30	.	.	PUNCT
eurjchem-1844	202	1	the	the	DET
eurjchem-1844	202	2	electron	electron	NOUN
eurjchem-1844	202	3	density	density	NOUN
eurjchem-1844	202	4	plots	plot	NOUN
eurjchem-1844	202	5	of	of	ADP
eurjchem-1844	202	6	the	the	DET
eurjchem-1844	202	7	homo	homo	NOUN
eurjchem-1844	202	8	and	and	CCONJ
eurjchem-1844	202	9	lumo	lumo	NOUN
eurjchem-1844	202	10	for	for	ADP
eurjchem-1844	202	11	the	the	DET
eurjchem-1844	202	12	title	title	NOUN
eurjchem-1844	202	13	molecule	molecule	NOUN
eurjchem-1844	202	14	is	be	AUX
eurjchem-1844	202	15	presented	present	VERB
eurjchem-1844	202	16	in	in	ADP
eurjchem-1844	202	17	figure	figure	NOUN
eurjchem-1844	202	18	7	7	NUM
eurjchem-1844	202	19	.	.	PUNCT
eurjchem-1844	203	1	as	as	SCONJ
eurjchem-1844	203	2	can	can	AUX
eurjchem-1844	203	3	be	be	AUX
eurjchem-1844	203	4	seen	see	VERB
eurjchem-1844	203	5	from	from	ADP
eurjchem-1844	203	6	figure	figure	NOUN
eurjchem-1844	203	7	7	7	NUM
eurjchem-1844	203	8	of	of	ADP
eurjchem-1844	203	9	tmq	tmq	NOUN
eurjchem-1844	203	10	,	,	PUNCT
eurjchem-1844	203	11	the	the	DET
eurjchem-1844	203	12	homo	homo	NOUN
eurjchem-1844	203	13	is	be	AUX
eurjchem-1844	203	14	delocalized	delocalize	VERB
eurjchem-1844	203	15	over	over	ADP
eurjchem-1844	203	16	the	the	DET
eurjchem-1844	203	17	triazole	triazole	NOUN
eurjchem-1844	203	18	and	and	CCONJ
eurjchem-1844	203	19	phenyl	phenyl	NOUN
eurjchem-1844	203	20	ring	ring	NOUN
eurjchem-1844	203	21	and	and	CCONJ
eurjchem-1844	203	22	lumo	lumo	NOUN
eurjchem-1844	203	23	localized	localize	VERB
eurjchem-1844	203	24	over	over	ADP
eurjchem-1844	203	25	quinoline	quinoline	NOUN
eurjchem-1844	203	26	moiety.the	moiety.the	DET
eurjchem-1844	203	27	energy	energy	NOUN
eurjchem-1844	203	28	values	value	NOUN
eurjchem-1844	203	29	of	of	ADP
eurjchem-1844	203	30	the	the	DET
eurjchem-1844	203	31	highest	high	ADJ
eurjchem-1844	203	32	occupied	occupy	VERB
eurjchem-1844	203	33	molecular	molecular	ADJ
eurjchem-1844	203	34	orbital	orbital	ADJ
eurjchem-1844	203	35	(	(	PUNCT
eurjchem-1844	203	36	homo	homo	NOUN
eurjchem-1844	203	37	)	)	PUNCT
eurjchem-1844	203	38	and	and	CCONJ
eurjchem-1844	203	39	lowest	low	ADJ
eurjchem-1844	203	40	unoccupied	unoccupied	ADJ
eurjchem-1844	203	41	molecular	molecular	ADJ
eurjchem-1844	203	42	orbital	orbital	ADJ
eurjchem-1844	203	43	(	(	PUNCT
eurjchem-1844	203	44	lumo	lumo	NOUN
eurjchem-1844	203	45	)	)	PUNCT
eurjchem-1844	203	46	of	of	ADP
eurjchem-1844	203	47	tmq	tmq	NOUN
eurjchem-1844	203	48	are	be	AUX
eurjchem-1844	203	49	about	about	ADP
eurjchem-1844	203	50	-6.164	-6.164	NOUN
eurjchem-1844	203	51	and	and	CCONJ
eurjchem-1844	203	52	-2.086	-2.086	NOUN
eurjchem-1844	203	53	ev	ev	INTJ
eurjchem-1844	203	54	,	,	PUNCT
eurjchem-1844	203	55	respectively	respectively	ADV
eurjchem-1844	203	56	.	.	PUNCT
eurjchem-1844	204	1	in	in	ADP
eurjchem-1844	204	2	the	the	DET
eurjchem-1844	204	3	present	present	ADJ
eurjchem-1844	204	4	study	study	NOUN
eurjchem-1844	204	5	,	,	PUNCT
eurjchem-1844	204	6	calculated	calculate	VERB
eurjchem-1844	204	7	(	(	PUNCT
eurjchem-1844	204	8	eg	eg	NOUN
eurjchem-1844	204	9	=	=	SYM
eurjchem-1844	204	10	ehomo	ehomo	ADJ
eurjchem-1844	204	11	-	-	PUNCT
eurjchem-1844	204	12	elumo	elumo	ADJ
eurjchem-1844	204	13	)	)	PUNCT
eurjchem-1844	204	14	energy	energy	NOUN
eurjchem-1844	204	15	gap	gap	NOUN
eurjchem-1844	204	16	is	be	AUX
eurjchem-1844	204	17	found	find	VERB
eurjchem-1844	204	18	to	to	PART
eurjchem-1844	204	19	be	be	AUX
eurjchem-1844	204	20	4.078	4.078	NUM
eurjchem-1844	204	21	evwhich	evwhich	NOUN
eurjchem-1844	204	22	shows	show	VERB
eurjchem-1844	204	23	that	that	SCONJ
eurjchem-1844	204	24	there	there	PRON
eurjchem-1844	204	25	is	be	VERB
eurjchem-1844	204	26	a	a	DET
eurjchem-1844	204	27	transfer	transfer	NOUN
eurjchem-1844	204	28	of	of	ADP
eurjchem-1844	204	29	electrons	electron	NOUN
eurjchem-1844	204	30	from	from	ADP
eurjchem-1844	204	31	homo	homo	NOUN
eurjchem-1844	204	32	to	to	ADP
eurjchem-1844	204	33	lumo	lumo	NOUN
eurjchem-1844	204	34	.	.	PUNCT
eurjchem-1844	205	1	accordingly	accordingly	ADV
eurjchem-1844	205	2	,	,	PUNCT
eurjchem-1844	205	3	the	the	DET
eurjchem-1844	205	4	homo	homo	NOUN
eurjchem-1844	205	5	–	–	PUNCT
eurjchem-1844	205	6	lumo	lumo	NOUN
eurjchem-1844	205	7	transition	transition	NOUN
eurjchem-1844	205	8	implied	imply	VERB
eurjchem-1844	205	9	an	an	DET
eurjchem-1844	205	10	electron	electron	NOUN
eurjchem-1844	205	11	density	density	NOUN
eurjchem-1844	205	12	transfer	transfer	NOUN
eurjchem-1844	205	13	from	from	ADP
eurjchem-1844	205	14	the	the	DET
eurjchem-1844	205	15	triazole	triazole	NOUN
eurjchem-1844	205	16	to	to	ADP
eurjchem-1844	205	17	quinoline	quinoline	NOUN
eurjchem-1844	205	18	.	.	PUNCT
eurjchem-1844	206	1	3.6	3.6	NUM
eurjchem-1844	206	2	.	.	PUNCT
eurjchem-1844	206	3	electronic	electronic	ADJ
eurjchem-1844	206	4	absorption	absorption	NOUN
eurjchem-1844	206	5	spectra	spectra	ADJ
eurjchem-1844	206	6	figure	figure	NOUN
eurjchem-1844	206	7	8	8	NUM
eurjchem-1844	206	8	showed	show	VERB
eurjchem-1844	206	9	the	the	DET
eurjchem-1844	206	10	experimental	experimental	ADJ
eurjchem-1844	206	11	absorption	absorption	NOUN
eurjchem-1844	206	12	spectra	spectra	NOUN
eurjchem-1844	206	13	of	of	ADP
eurjchem-1844	206	14	the	the	DET
eurjchem-1844	206	15	compound	compound	NOUN
eurjchem-1844	206	16	tmq	tmq	PROPN
eurjchem-1844	206	17	.	.	PUNCT
eurjchem-1844	207	1	2019	2019	NUM
eurjchem-1844	207	2	–	–	PUNCT
eurjchem-1844	207	3	european	european	ADJ
eurjchem-1844	207	4	journal	journal	NOUN
eurjchem-1844	207	5	of	of	ADP
eurjchem-1844	207	6	chemistry	chemistry	NOUN
eurjchem-1844	207	7	–	–	PUNCT
eurjchem-1844	207	8	cc	cc	NOUN
eurjchem-1844	207	9	by	by	ADP
eurjchem-1844	207	10	nc	nc	PROPN
eurjchem-1844	207	11	–	–	PUNCT
eurjchem-1844	207	12	doi	doi	NOUN
eurjchem-1844	207	13	:	:	PUNCT
eurjchem-1844	207	14	10.5155	10.5155	NUM
eurjchem-1844	207	15	/	/	SYM
eurjchem-1844	207	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	207	17	-	-	SYM
eurjchem-1844	207	18	294.1844	294.1844	NUM
eurjchem-1844	207	19	somagond	somagond	NOUN
eurjchem-1844	207	20	et	et	PROPN
eurjchem-1844	207	21	al	al	PROPN
eurjchem-1844	207	22	.	.	PUNCT
eurjchem-1844	207	23	/	/	SYM
eurjchem-1844	207	24	european	european	PROPN
eurjchem-1844	207	25	journal	journal	PROPN
eurjchem-1844	207	26	of	of	ADP
eurjchem-1844	207	27	chemistry	chemistry	NOUN
eurjchem-1844	207	28	10	10	NUM
eurjchem-1844	207	29	(	(	PUNCT
eurjchem-1844	207	30	4	4	NUM
eurjchem-1844	207	31	)	)	PUNCT
eurjchem-1844	207	32	(	(	PUNCT
eurjchem-1844	207	33	2019	2019	NUM
eurjchem-1844	207	34	)	)	PUNCT
eurjchem-1844	207	35	281	281	NUM
eurjchem-1844	207	36	-	-	SYM
eurjchem-1844	207	37	294	294	NUM
eurjchem-1844	207	38	289	289	NUM
eurjchem-1844	207	39	table	table	NOUN
eurjchem-1844	207	40	7	7	NUM
eurjchem-1844	207	41	.	.	PUNCT
eurjchem-1844	207	42	experimental	experimental	ADJ
eurjchem-1844	207	43	and	and	CCONJ
eurjchem-1844	207	44	calculated	calculate	VERB
eurjchem-1844	207	45	absorption	absorption	NOUN
eurjchem-1844	207	46	wavelength	wavelength	NOUN
eurjchem-1844	207	47	λ	λ	PROPN
eurjchem-1844	207	48	(	(	PUNCT
eurjchem-1844	207	49	nm	nm	NOUN
eurjchem-1844	207	50	)	)	PUNCT
eurjchem-1844	207	51	,	,	PUNCT
eurjchem-1844	207	52	excitation	excitation	NOUN
eurjchem-1844	207	53	energies	energy	NOUN
eurjchem-1844	207	54	e	e	X
eurjchem-1844	207	55	(	(	PUNCT
eurjchem-1844	207	56	ev	ev	ADJ
eurjchem-1844	207	57	)	)	PUNCT
eurjchem-1844	207	58	,	,	PUNCT
eurjchem-1844	207	59	and	and	CCONJ
eurjchem-1844	207	60	oscillator	oscillator	NOUN
eurjchem-1844	207	61	strengths	strength	NOUN
eurjchem-1844	207	62	(	(	PUNCT
eurjchem-1844	207	63	f	f	X
eurjchem-1844	207	64	)	)	PUNCT
eurjchem-1844	207	65	of	of	ADP
eurjchem-1844	207	66	tmq	tmq	NOUN
eurjchem-1844	207	67	calculated	calculate	VERB
eurjchem-1844	207	68	by	by	ADP
eurjchem-1844	207	69	the	the	DET
eurjchem-1844	207	70	b3lyp	b3lyp	PROPN
eurjchem-1844	207	71	method	method	NOUN
eurjchem-1844	207	72	using	use	VERB
eurjchem-1844	207	73	6	6	NUM
eurjchem-1844	207	74	-	-	SYM
eurjchem-1844	207	75	311++g(2d	311++g(2d	NUM
eurjchem-1844	207	76	,	,	PUNCT
eurjchem-1844	207	77	p)basis	p)basis	NOUN
eurjchem-1844	207	78	set	set	VERB
eurjchem-1844	207	79	.	.	PUNCT
eurjchem-1844	208	1	experimental	experimental	ADJ
eurjchem-1844	208	2	method	method	NOUN
eurjchem-1844	208	3	td	td	PROPN
eurjchem-1844	208	4	-	-	PUNCT
eurjchem-1844	208	5	dft	dft	NOUN
eurjchem-1844	208	6	b3lyp/6	b3lyp/6	NOUN
eurjchem-1844	208	7	-	-	X
eurjchem-1844	208	8	311++g	311++g	NUM
eurjchem-1844	208	9	(	(	PUNCT
eurjchem-1844	208	10	2d	2d	NOUN
eurjchem-1844	208	11	,	,	PUNCT
eurjchem-1844	208	12	p	p	NOUN
eurjchem-1844	208	13	)	)	PUNCT
eurjchem-1844	208	14	ethanol	ethanol	NOUN
eurjchem-1844	208	15	acetonitrile	acetonitrile	NOUN
eurjchem-1844	208	16	gas	gas	NOUN
eurjchem-1844	208	17	ethanol	ethanol	NOUN
eurjchem-1844	208	18	acetonitrile	acetonitrile	NOUN
eurjchem-1844	208	19	λ	λ	PROPN
eurjchem-1844	208	20	(	(	PUNCT
eurjchem-1844	208	21	nm	nm	NOUN
eurjchem-1844	208	22	)	)	PUNCT
eurjchem-1844	208	23	abs	ab	NOUN
eurjchem-1844	208	24	.	.	PUNCT
eurjchem-1844	209	1	λ	λ	PROPN
eurjchem-1844	209	2	(	(	PUNCT
eurjchem-1844	209	3	nm	nm	NOUN
eurjchem-1844	209	4	)	)	PUNCT
eurjchem-1844	209	5	abs	ab	NOUN
eurjchem-1844	209	6	.	.	PUNCT
eurjchem-1844	210	1	λ	λ	PROPN
eurjchem-1844	210	2	(	(	PUNCT
eurjchem-1844	210	3	nm	nm	NOUN
eurjchem-1844	210	4	)	)	PUNCT
eurjchem-1844	210	5	e	e	NOUN
eurjchem-1844	210	6	(	(	PUNCT
eurjchem-1844	210	7	ev	ev	PROPN
eurjchem-1844	210	8	)	)	PUNCT
eurjchem-1844	210	9	f	f	PROPN
eurjchem-1844	210	10	λ	λ	PROPN
eurjchem-1844	210	11	(	(	PUNCT
eurjchem-1844	210	12	nm	nm	NOUN
eurjchem-1844	210	13	)	)	PUNCT
eurjchem-1844	210	14	e	e	NOUN
eurjchem-1844	210	15	(	(	PUNCT
eurjchem-1844	210	16	ev	ev	PROPN
eurjchem-1844	210	17	)	)	PUNCT
eurjchem-1844	210	18	f	f	PROPN
eurjchem-1844	210	19	λ	λ	PROPN
eurjchem-1844	210	20	(	(	PUNCT
eurjchem-1844	210	21	nm	nm	NOUN
eurjchem-1844	210	22	)	)	PUNCT
eurjchem-1844	210	23	e	e	NOUN
eurjchem-1844	210	24	(	(	PUNCT
eurjchem-1844	210	25	ev	ev	INTJ
eurjchem-1844	210	26	)	)	PUNCT
eurjchem-1844	210	27	f	f	PROPN
eurjchem-1844	210	28	241	241	NUM
eurjchem-1844	210	29	252	252	NUM
eurjchem-1844	210	30	343.11	343.11	NUM
eurjchem-1844	210	31	3.6135	3.6135	NUM
eurjchem-1844	210	32	0.0026	0.0026	NUM
eurjchem-1844	210	33	325.60	325.60	NUM
eurjchem-1844	210	34	3.8079	3.8079	NUM
eurjchem-1844	210	35	0.0193	0.0193	NUM
eurjchem-1844	210	36	326.87	326.87	NUM
eurjchem-1844	210	37	3.7931	3.7931	NUM
eurjchem-1844	210	38	0.0273	0.0273	NUM
eurjchem-1844	210	39	327	327	NUM
eurjchem-1844	210	40	336	336	NUM
eurjchem-1844	210	41	318.73	318.73	NUM
eurjchem-1844	210	42	3.8900	3.8900	NUM
eurjchem-1844	210	43	0.0676	0.0676	NUM
eurjchem-1844	210	44	322.65	322.65	NUM
eurjchem-1844	210	45	3.8427	3.8427	NUM
eurjchem-1844	210	46	0.0731	0.0731	NUM
eurjchem-1844	210	47	324.43	324.43	NUM
eurjchem-1844	210	48	3.8216	3.8216	NUM
eurjchem-1844	210	49	0.0639	0.0639	NUM
eurjchem-1844	210	50	280.85	280.85	NUM
eurjchem-1844	210	51	4.4146	4.4146	NUM
eurjchem-1844	210	52	0.0156	0.0156	NUM
eurjchem-1844	210	53	282.94	282.94	NUM
eurjchem-1844	210	54	4.3820	4.3820	NUM
eurjchem-1844	210	55	0.0193	0.0193	NUM
eurjchem-1844	210	56	284.24	284.24	NUM
eurjchem-1844	210	57	4.3619	4.3619	NUM
eurjchem-1844	210	58	0.0196	0.0196	NUM
eurjchem-1844	210	59	272.70	272.70	NUM
eurjchem-1844	210	60	4.5465	4.5465	NUM
eurjchem-1844	210	61	0.0046	0.0046	NUM
eurjchem-1844	210	62	264.69	264.69	NUM
eurjchem-1844	210	63	4.6842	4.6842	NUM
eurjchem-1844	210	64	0.0194	0.0194	NUM
eurjchem-1844	210	65	265.91	265.91	NUM
eurjchem-1844	210	66	4.6626	4.6626	NUM
eurjchem-1844	210	67	0.0175	0.0175	NUM
eurjchem-1844	210	68	271.24	271.24	NUM
eurjchem-1844	210	69	4.5710	4.5710	NUM
eurjchem-1844	210	70	0.0252	0.0252	NUM
eurjchem-1844	210	71	261.90	261.90	NUM
eurjchem-1844	210	72	4.7340	4.7340	NUM
eurjchem-1844	210	73	0.2104	0.2104	PUNCT
eurjchem-1844	210	74	262.92	262.92	NUM
eurjchem-1844	210	75	4.7156	4.7156	NUM
eurjchem-1844	210	76	0.2116	0.2116	NUM
eurjchem-1844	210	77	268.52	268.52	NUM
eurjchem-1844	210	78	4.6173	4.6173	NUM
eurjchem-1844	210	79	0.0004	0.0004	NUM
eurjchem-1844	210	80	257.35	257.35	NUM
eurjchem-1844	210	81	4.8178	4.8178	NUM
eurjchem-1844	210	82	0.1212	0.1212	NUM
eurjchem-1844	210	83	258.39	258.39	NUM
eurjchem-1844	210	84	4.7983	4.7983	NUM
eurjchem-1844	210	85	0.0977	0.0977	NUM
eurjchem-1844	210	86	homo	homo	NOUN
eurjchem-1844	210	87	-6.3820	-6.3820	NOUN
eurjchem-1844	210	88	-6.3571	-6.3571	PROPN
eurjchem-1844	210	89	-6.1443	-6.1443	PROPN
eurjchem-1844	210	90	lumo	lumo	PROPN
eurjchem-1844	210	91	-2.1075	-2.1075	PROPN
eurjchem-1844	210	92	-2.0686	-2.0686	VERB
eurjchem-1844	210	93	-2.0530	-2.0530	PUNCT
eurjchem-1844	211	1	energy	energy	NOUN
eurjchem-1844	211	2	gap	gap	NOUN
eurjchem-1844	211	3	4.2745	4.2745	NUM
eurjchem-1844	211	4	4.2885	4.2885	NUM
eurjchem-1844	211	5	4.0913	4.0913	NUM
eurjchem-1844	211	6	0.0	0.0	NUM
eurjchem-1844	211	7	0.1	0.1	NUM
eurjchem-1844	211	8	0.2	0.2	NUM
eurjchem-1844	211	9	0.3	0.3	NUM
eurjchem-1844	211	10	0.4	0.4	NUM
eurjchem-1844	211	11	0.5	0.5	NUM
eurjchem-1844	211	12	0.6	0.6	NUM
eurjchem-1844	211	13	0.7	0.7	NUM
eurjchem-1844	211	14	200	200	NUM
eurjchem-1844	211	15	250	250	NUM
eurjchem-1844	211	16	300	300	NUM
eurjchem-1844	211	17	350	350	NUM
eurjchem-1844	211	18	400	400	NUM
eurjchem-1844	211	19	ab	ab	NOUN
eurjchem-1844	211	20	so	so	ADV
eurjchem-1844	211	21	rb	rb	PROPN
eurjchem-1844	211	22	an	an	DET
eurjchem-1844	211	23	ce	ce	NOUN
eurjchem-1844	211	24	(	(	PUNCT
eurjchem-1844	211	25	a	a	DET
eurjchem-1844	211	26	.u	.u	NOUN
eurjchem-1844	211	27	.	.	PUNCT
eurjchem-1844	211	28	)	)	PUNCT
eurjchem-1844	212	1	wavelength	wavelength	NOUN
eurjchem-1844	212	2	(	(	PUNCT
eurjchem-1844	212	3	nm	nm	NOUN
eurjchem-1844	212	4	)	)	PUNCT
eurjchem-1844	212	5	(	(	PUNCT
eurjchem-1844	212	6	a	a	X
eurjchem-1844	212	7	)	)	PUNCT
eurjchem-1844	212	8	0.0	0.0	NUM
eurjchem-1844	212	9	0.2	0.2	NUM
eurjchem-1844	212	10	0.4	0.4	NUM
eurjchem-1844	212	11	0.6	0.6	NUM
eurjchem-1844	212	12	0.8	0.8	NUM
eurjchem-1844	212	13	1.0	1.0	NUM
eurjchem-1844	212	14	1.2	1.2	NUM
eurjchem-1844	212	15	1.4	1.4	NUM
eurjchem-1844	212	16	1.6	1.6	NUM
eurjchem-1844	212	17	1.8	1.8	NUM
eurjchem-1844	212	18	2.0	2.0	NUM
eurjchem-1844	212	19	200	200	NUM
eurjchem-1844	212	20	250	250	NUM
eurjchem-1844	212	21	300	300	NUM
eurjchem-1844	212	22	350	350	NUM
eurjchem-1844	212	23	400	400	NUM
eurjchem-1844	212	24	ab	ab	NOUN
eurjchem-1844	212	25	so	so	ADV
eurjchem-1844	212	26	rb	rb	PROPN
eurjchem-1844	212	27	an	an	DET
eurjchem-1844	212	28	ce	ce	NOUN
eurjchem-1844	212	29	(	(	PUNCT
eurjchem-1844	212	30	a	a	DET
eurjchem-1844	212	31	.u	.u	NOUN
eurjchem-1844	212	32	.	.	PUNCT
eurjchem-1844	212	33	)	)	PUNCT
eurjchem-1844	213	1	wavelength	wavelength	NOUN
eurjchem-1844	213	2	(	(	PUNCT
eurjchem-1844	213	3	nm	nm	NOUN
eurjchem-1844	213	4	)	)	PUNCT
eurjchem-1844	213	5	(	(	PUNCT
eurjchem-1844	213	6	b	b	X
eurjchem-1844	213	7	)	)	PUNCT
eurjchem-1844	213	8	figure	figure	NOUN
eurjchem-1844	213	9	8	8	NUM
eurjchem-1844	213	10	.	.	PUNCT
eurjchem-1844	214	1	experimental	experimental	ADJ
eurjchem-1844	214	2	electronic	electronic	ADJ
eurjchem-1844	214	3	absorption	absorption	NOUN
eurjchem-1844	214	4	spectra	spectra	NOUN
eurjchem-1844	214	5	of	of	ADP
eurjchem-1844	214	6	tmq	tmq	PROPN
eurjchem-1844	214	7	(	(	PUNCT
eurjchem-1844	214	8	1×10	1×10	NUM
eurjchem-1844	214	9	-	-	SYM
eurjchem-1844	214	10	5	5	NUM
eurjchem-1844	214	11	m	m	NOUN
eurjchem-1844	214	12	)	)	PUNCT
eurjchem-1844	214	13	in	in	ADP
eurjchem-1844	214	14	ethanol	ethanol	NOUN
eurjchem-1844	214	15	(	(	PUNCT
eurjchem-1844	214	16	a	a	NOUN
eurjchem-1844	214	17	)	)	PUNCT
eurjchem-1844	214	18	and	and	CCONJ
eurjchem-1844	214	19	acetonitrile	acetonitrile	ADJ
eurjchem-1844	214	20	(	(	PUNCT
eurjchem-1844	214	21	b	b	NOUN
eurjchem-1844	214	22	)	)	PUNCT
eurjchem-1844	214	23	at	at	ADP
eurjchem-1844	214	24	room	room	NOUN
eurjchem-1844	214	25	temperature	temperature	NOUN
eurjchem-1844	214	26	.	.	PUNCT
eurjchem-1844	215	1	from	from	ADP
eurjchem-1844	215	2	figure	figure	NOUN
eurjchem-1844	215	3	8	8	NUM
eurjchem-1844	215	4	maximum	maximum	ADJ
eurjchem-1844	215	5	absorption	absorption	NOUN
eurjchem-1844	215	6	wavelength	wavelength	NOUN
eurjchem-1844	215	7	bands	band	NOUN
eurjchem-1844	215	8	were	be	AUX
eurjchem-1844	215	9	observed	observe	VERB
eurjchem-1844	215	10	at	at	ADP
eurjchem-1844	215	11	241	241	NUM
eurjchem-1844	215	12	,	,	PUNCT
eurjchem-1844	215	13	327	327	NUM
eurjchem-1844	215	14	nm	nm	NOUN
eurjchem-1844	215	15	in	in	ADP
eurjchem-1844	215	16	ethanol	ethanol	NOUN
eurjchem-1844	215	17	and	and	CCONJ
eurjchem-1844	215	18	252	252	NUM
eurjchem-1844	215	19	,	,	PUNCT
eurjchem-1844	215	20	336	336	NUM
eurjchem-1844	215	21	nm	nm	VERB
eurjchem-1844	215	22	in	in	ADP
eurjchem-1844	215	23	acetonitrile	acetonitrile	NOUN
eurjchem-1844	215	24	for	for	ADP
eurjchem-1844	215	25	the	the	DET
eurjchem-1844	215	26	compound	compound	NOUN
eurjchem-1844	215	27	tmq	tmq	NOUN
eurjchem-1844	215	28	.	.	PUNCT
eurjchem-1844	216	1	3.6.1	3.6.1	X
eurjchem-1844	216	2	.	.	PUNCT
eurjchem-1844	217	1	the	the	DET
eurjchem-1844	217	2	theoretical	theoretical	ADJ
eurjchem-1844	217	3	electronic	electronic	ADJ
eurjchem-1844	217	4	absorption	absorption	NOUN
eurjchem-1844	217	5	spectrum	spectrum	NOUN
eurjchem-1844	217	6	of	of	ADP
eurjchem-1844	217	7	tmq	tmq	NOUN
eurjchem-1844	217	8	in	in	ADP
eurjchem-1844	217	9	the	the	DET
eurjchem-1844	217	10	uv	uv	NOUN
eurjchem-1844	217	11	absorption	absorption	NOUN
eurjchem-1844	217	12	region	region	NOUN
eurjchem-1844	217	13	,	,	PUNCT
eurjchem-1844	217	14	six	six	NUM
eurjchem-1844	217	15	absorptions	absorption	NOUN
eurjchem-1844	217	16	at	at	ADP
eurjchem-1844	217	17	343.11	343.11	NUM
eurjchem-1844	217	18	nm	nm	NOUN
eurjchem-1844	217	19	(	(	PUNCT
eurjchem-1844	217	20	λ1	λ1	ADJ
eurjchem-1844	217	21	)	)	PUNCT
eurjchem-1844	217	22	,	,	PUNCT
eurjchem-1844	217	23	318.73	318.73	NUM
eurjchem-1844	217	24	nm	nm	NOUN
eurjchem-1844	217	25	(	(	PUNCT
eurjchem-1844	217	26	λ2	λ2	NOUN
eurjchem-1844	217	27	)	)	PUNCT
eurjchem-1844	217	28	,	,	PUNCT
eurjchem-1844	217	29	280.85	280.85	NUM
eurjchem-1844	217	30	nm	nm	NOUN
eurjchem-1844	217	31	(	(	PUNCT
eurjchem-1844	217	32	λ3	λ3	PROPN
eurjchem-1844	217	33	)	)	PUNCT
eurjchem-1844	217	34	272.70	272.70	NUM
eurjchem-1844	217	35	nm	nm	NOUN
eurjchem-1844	217	36	(	(	PUNCT
eurjchem-1844	217	37	λ4	λ4	PROPN
eurjchem-1844	217	38	)	)	PUNCT
eurjchem-1844	217	39	,	,	PUNCT
eurjchem-1844	217	40	271.24	271.24	NUM
eurjchem-1844	217	41	nm	nm	NOUN
eurjchem-1844	217	42	(	(	PUNCT
eurjchem-1844	217	43	λ5	λ5	NOUN
eurjchem-1844	217	44	)	)	PUNCT
eurjchem-1844	217	45	,	,	PUNCT
eurjchem-1844	217	46	and	and	CCONJ
eurjchem-1844	217	47	268.52	268.52	NUM
eurjchem-1844	217	48	nm	nm	NOUN
eurjchem-1844	217	49	(	(	PUNCT
eurjchem-1844	217	50	λ6	λ6	NOUN
eurjchem-1844	217	51	)	)	PUNCT
eurjchem-1844	217	52	were	be	AUX
eurjchem-1844	217	53	observed	observe	VERB
eurjchem-1844	217	54	for	for	ADP
eurjchem-1844	217	55	the	the	DET
eurjchem-1844	217	56	gas	gas	NOUN
eurjchem-1844	217	57	phase	phase	NOUN
eurjchem-1844	217	58	(	(	PUNCT
eurjchem-1844	217	59	table	table	NOUN
eurjchem-1844	217	60	7	7	NUM
eurjchem-1844	217	61	)	)	PUNCT
eurjchem-1844	217	62	.	.	PUNCT
eurjchem-1844	218	1	the	the	DET
eurjchem-1844	218	2	oscillator	oscillator	NOUN
eurjchem-1844	218	3	strength	strength	NOUN
eurjchem-1844	218	4	(	(	PUNCT
eurjchem-1844	218	5	f	f	X
eurjchem-1844	218	6	)	)	PUNCT
eurjchem-1844	218	7	values	value	NOUN
eurjchem-1844	218	8	corresponding	correspond	VERB
eurjchem-1844	218	9	to	to	ADP
eurjchem-1844	218	10	six	six	NUM
eurjchem-1844	218	11	wavelengths	wavelength	NOUN
eurjchem-1844	218	12	were	be	AUX
eurjchem-1844	218	13	0.0026	0.0026	NUM
eurjchem-1844	218	14	,	,	PUNCT
eurjchem-1844	218	15	0.0676	0.0676	NUM
eurjchem-1844	218	16	,	,	PUNCT
eurjchem-1844	218	17	0.0156	0.0156	NUM
eurjchem-1844	218	18	,	,	PUNCT
eurjchem-1844	218	19	0.0046	0.0046	NUM
eurjchem-1844	218	20	,	,	PUNCT
eurjchem-1844	218	21	0.0252	0.0252	NUM
eurjchem-1844	218	22	,	,	PUNCT
eurjchem-1844	218	23	0.0004	0.0004	NUM
eurjchem-1844	218	24	oscillator	oscillator	NOUN
eurjchem-1844	218	25	strength	strength	NOUN
eurjchem-1844	218	26	value	value	NOUN
eurjchem-1844	218	27	.	.	PUNCT
eurjchem-1844	219	1	in	in	ADP
eurjchem-1844	219	2	the	the	DET
eurjchem-1844	219	3	ethanol	ethanol	NOUN
eurjchem-1844	219	4	environment	environment	NOUN
eurjchem-1844	219	5	,	,	PUNCT
eurjchem-1844	219	6	tmq	tmq	PROPN
eurjchem-1844	219	7	exhibited	exhibit	VERB
eurjchem-1844	219	8	the	the	DET
eurjchem-1844	219	9	following	follow	VERB
eurjchem-1844	219	10	six	six	NUM
eurjchem-1844	219	11	wavelengths	wavelength	NOUN
eurjchem-1844	219	12	at	at	ADP
eurjchem-1844	219	13	325.60	325.60	NUM
eurjchem-1844	219	14	,	,	PUNCT
eurjchem-1844	219	15	nm	nm	PRON
eurjchem-1844	219	16	(	(	PUNCT
eurjchem-1844	219	17	λ1	λ1	ADJ
eurjchem-1844	219	18	)	)	PUNCT
eurjchem-1844	219	19	,	,	PUNCT
eurjchem-1844	219	20	322.65	322.65	NUM
eurjchem-1844	219	21	nm	nm	NOUN
eurjchem-1844	219	22	(	(	PUNCT
eurjchem-1844	219	23	λ2	λ2	NOUN
eurjchem-1844	219	24	)	)	PUNCT
eurjchem-1844	219	25	,	,	PUNCT
eurjchem-1844	219	26	282.94	282.94	NUM
eurjchem-1844	219	27	nm	nm	NOUN
eurjchem-1844	219	28	(	(	PUNCT
eurjchem-1844	219	29	λ3	λ3	PROPN
eurjchem-1844	219	30	)	)	PUNCT
eurjchem-1844	219	31	,	,	PUNCT
eurjchem-1844	219	32	264.69	264.69	NUM
eurjchem-1844	219	33	,	,	PUNCT
eurjchem-1844	219	34	nm	nm	PRON
eurjchem-1844	219	35	(	(	PUNCT
eurjchem-1844	219	36	λ4	λ4	PROPN
eurjchem-1844	219	37	)	)	PUNCT
eurjchem-1844	219	38	,	,	PUNCT
eurjchem-1844	219	39	261.90	261.90	NUM
eurjchem-1844	219	40	nm	nm	NOUN
eurjchem-1844	219	41	(	(	PUNCT
eurjchem-1844	219	42	λ5	λ5	NOUN
eurjchem-1844	219	43	)	)	PUNCT
eurjchem-1844	219	44	,	,	PUNCT
eurjchem-1844	219	45	and	and	CCONJ
eurjchem-1844	219	46	257.35	257.35	NUM
eurjchem-1844	219	47	nm	nm	NOUN
eurjchem-1844	219	48	(	(	PUNCT
eurjchem-1844	219	49	λ6	λ6	NOUN
eurjchem-1844	219	50	)	)	PUNCT
eurjchem-1844	219	51	,	,	PUNCT
eurjchem-1844	219	52	and	and	CCONJ
eurjchem-1844	219	53	the	the	DET
eurjchem-1844	219	54	parallel	parallel	ADJ
eurjchem-1844	219	55	oscillator	oscillator	NOUN
eurjchem-1844	219	56	strength	strength	NOUN
eurjchem-1844	219	57	(	(	PUNCT
eurjchem-1844	219	58	f	f	X
eurjchem-1844	219	59	)	)	PUNCT
eurjchem-1844	219	60	values	value	NOUN
eurjchem-1844	219	61	were	be	AUX
eurjchem-1844	219	62	observed	observe	VERB
eurjchem-1844	219	63	to	to	PART
eurjchem-1844	219	64	be	be	AUX
eurjchem-1844	219	65	0.0193	0.0193	NUM
eurjchem-1844	219	66	,	,	PUNCT
eurjchem-1844	219	67	0.0731	0.0731	NUM
eurjchem-1844	219	68	,	,	PUNCT
eurjchem-1844	219	69	0.0193	0.0193	NUM
eurjchem-1844	219	70	,	,	PUNCT
eurjchem-1844	219	71	0.0194	0.0194	NUM
eurjchem-1844	219	72	,	,	PUNCT
eurjchem-1844	219	73	0.2104	0.2104	NUM
eurjchem-1844	219	74	,	,	PUNCT
eurjchem-1844	219	75	0.1212	0.1212	NUM
eurjchem-1844	219	76	,	,	PUNCT
eurjchem-1844	219	77	respectively	respectively	ADV
eurjchem-1844	219	78	.	.	PUNCT
eurjchem-1844	220	1	acetonitrile	acetonitrile	ADJ
eurjchem-1844	220	2	environment	environment	NOUN
eurjchem-1844	220	3	of	of	ADP
eurjchem-1844	220	4	tmq	tmq	NOUN
eurjchem-1844	220	5	was	be	AUX
eurjchem-1844	220	6	absorbed	absorb	VERB
eurjchem-1844	220	7	at	at	ADP
eurjchem-1844	220	8	326.87	326.87	NUM
eurjchem-1844	220	9	nm	nm	NOUN
eurjchem-1844	220	10	(	(	PUNCT
eurjchem-1844	220	11	λ1	λ1	ADJ
eurjchem-1844	220	12	)	)	PUNCT
eurjchem-1844	220	13	,	,	PUNCT
eurjchem-1844	220	14	324.43	324.43	NUM
eurjchem-1844	220	15	nm	nm	NOUN
eurjchem-1844	220	16	(	(	PUNCT
eurjchem-1844	220	17	λ2	λ2	NOUN
eurjchem-1844	220	18	)	)	PUNCT
eurjchem-1844	220	19	,	,	PUNCT
eurjchem-1844	220	20	284.24	284.24	NUM
eurjchem-1844	220	21	nm	nm	NOUN
eurjchem-1844	220	22	(	(	PUNCT
eurjchem-1844	220	23	λ3	λ3	PROPN
eurjchem-1844	220	24	)	)	PUNCT
eurjchem-1844	220	25	,	,	PUNCT
eurjchem-1844	220	26	265.91	265.91	NUM
eurjchem-1844	220	27	nm	nm	NOUN
eurjchem-1844	220	28	(	(	PUNCT
eurjchem-1844	220	29	λ4	λ4	PROPN
eurjchem-1844	220	30	)	)	PUNCT
eurjchem-1844	220	31	,	,	PUNCT
eurjchem-1844	220	32	262.92	262.92	NUM
eurjchem-1844	220	33	nm	nm	NOUN
eurjchem-1844	220	34	(	(	PUNCT
eurjchem-1844	220	35	λ5	λ5	NOUN
eurjchem-1844	220	36	)	)	PUNCT
eurjchem-1844	220	37	,	,	PUNCT
eurjchem-1844	220	38	and	and	CCONJ
eurjchem-1844	220	39	258.39	258.39	NUM
eurjchem-1844	220	40	nm	nm	NOUN
eurjchem-1844	220	41	(	(	PUNCT
eurjchem-1844	220	42	λ6	λ6	NOUN
eurjchem-1844	220	43	)	)	PUNCT
eurjchem-1844	220	44	,	,	PUNCT
eurjchem-1844	220	45	and	and	CCONJ
eurjchem-1844	220	46	the	the	DET
eurjchem-1844	220	47	equivalent	equivalent	ADJ
eurjchem-1844	220	48	oscillator	oscillator	NOUN
eurjchem-1844	220	49	strength	strength	NOUN
eurjchem-1844	220	50	(	(	PUNCT
eurjchem-1844	220	51	f	f	X
eurjchem-1844	220	52	)	)	PUNCT
eurjchem-1844	220	53	values	value	NOUN
eurjchem-1844	220	54	were	be	AUX
eurjchem-1844	220	55	observed	observe	VERB
eurjchem-1844	220	56	to	to	PART
eurjchem-1844	220	57	be	be	AUX
eurjchem-1844	220	58	0.0273	0.0273	NUM
eurjchem-1844	220	59	,	,	PUNCT
eurjchem-1844	220	60	0.0639	0.0639	NUM
eurjchem-1844	220	61	,	,	PUNCT
eurjchem-1844	220	62	0.0196	0.0196	NUM
eurjchem-1844	220	63	,	,	PUNCT
eurjchem-1844	220	64	0.0175	0.0175	NUM
eurjchem-1844	220	65	,	,	PUNCT
eurjchem-1844	220	66	0.2116	0.2116	NUM
eurjchem-1844	220	67	,	,	PUNCT
eurjchem-1844	220	68	0.0977	0.0977	NUM
eurjchem-1844	220	69	.	.	PUNCT
eurjchem-1844	221	1	3.7	3.7	NUM
eurjchem-1844	221	2	.	.	PUNCT
eurjchem-1844	221	3	cyclic	cyclic	ADJ
eurjchem-1844	221	4	voltammetry	voltammetry	NOUN
eurjchem-1844	221	5	(	(	PUNCT
eurjchem-1844	221	6	cv	cv	PROPN
eurjchem-1844	221	7	)	)	PUNCT
eurjchem-1844	221	8	in	in	ADP
eurjchem-1844	221	9	order	order	NOUN
eurjchem-1844	221	10	to	to	PART
eurjchem-1844	221	11	investigate	investigate	VERB
eurjchem-1844	221	12	the	the	DET
eurjchem-1844	221	13	electrochemical	electrochemical	ADJ
eurjchem-1844	221	14	properties	property	NOUN
eurjchem-1844	221	15	(	(	PUNCT
eurjchem-1844	221	16	homo	homo	NOUN
eurjchem-1844	221	17	and	and	CCONJ
eurjchem-1844	221	18	lumo	lumo	NOUN
eurjchem-1844	221	19	)	)	PUNCT
eurjchem-1844	221	20	of	of	ADP
eurjchem-1844	221	21	tmq	tmq	NOUN
eurjchem-1844	221	22	,	,	PUNCT
eurjchem-1844	221	23	cyclic	cyclic	ADJ
eurjchem-1844	221	24	voltammetry	voltammetry	NOUN
eurjchem-1844	221	25	(	(	PUNCT
eurjchem-1844	221	26	cv	cv	NOUN
eurjchem-1844	221	27	)	)	PUNCT
eurjchem-1844	221	28	measurements	measurement	NOUN
eurjchem-1844	221	29	were	be	AUX
eurjchem-1844	221	30	carried	carry	VERB
eurjchem-1844	221	31	out	out	ADP
eurjchem-1844	221	32	.	.	PUNCT
eurjchem-1844	222	1	figure	figure	NOUN
eurjchem-1844	222	2	9	9	NUM
eurjchem-1844	222	3	shows	show	VERB
eurjchem-1844	222	4	cyclic	cyclic	ADJ
eurjchem-1844	222	5	voltammogram	voltammogram	NOUN
eurjchem-1844	222	6	of	of	ADP
eurjchem-1844	222	7	tmq	tmq	PROPN
eurjchem-1844	222	8	.	.	PUNCT
eurjchem-1844	223	1	homo	homo	NOUN
eurjchem-1844	223	2	(	(	PUNCT
eurjchem-1844	223	3	highest	highest	ADV
eurjchem-1844	223	4	occupied	occupy	VERB
eurjchem-1844	223	5	molecular	molecular	ADJ
eurjchem-1844	223	6	orbital	orbital	NOUN
eurjchem-1844	223	7	)	)	PUNCT
eurjchem-1844	223	8	and	and	CCONJ
eurjchem-1844	223	9	lumo	lumo	NOUN
eurjchem-1844	223	10	(	(	PUNCT
eurjchem-1844	223	11	lowest	lowest	ADV
eurjchem-1844	223	12	unoccupied	unoccupied	ADJ
eurjchem-1844	223	13	molecular	molecular	ADJ
eurjchem-1844	223	14	orbital	orbital	ADJ
eurjchem-1844	223	15	)	)	PUNCT
eurjchem-1844	223	16	energy	energy	NOUN
eurjchem-1844	223	17	levels	level	NOUN
eurjchem-1844	223	18	were	be	AUX
eurjchem-1844	223	19	calculated	calculate	VERB
eurjchem-1844	223	20	by	by	ADP
eurjchem-1844	223	21	using	use	VERB
eurjchem-1844	223	22	the	the	DET
eurjchem-1844	223	23	equations	equation	NOUN
eurjchem-1844	223	24	(	(	PUNCT
eurjchem-1844	223	25	2	2	NUM
eurjchem-1844	223	26	)	)	PUNCT
eurjchem-1844	223	27	and	and	CCONJ
eurjchem-1844	223	28	(	(	PUNCT
eurjchem-1844	223	29	3	3	NUM
eurjchem-1844	223	30	)	)	PUNCT
eurjchem-1844	223	31	,	,	PUNCT
eurjchem-1844	223	32	respectively	respectively	ADV
eurjchem-1844	223	33	[	[	X
eurjchem-1844	223	34	5052	5052	NUM
eurjchem-1844	223	35	]	]	PUNCT
eurjchem-1844	223	36	and	and	CCONJ
eurjchem-1844	223	37	given	give	VERB
eurjchem-1844	223	38	in	in	ADP
eurjchem-1844	223	39	table	table	NOUN
eurjchem-1844	223	40	8	8	NUM
eurjchem-1844	223	41	.	.	PUNCT
eurjchem-1844	224	1	eg=	eg=	NOUN
eurjchem-1844	224	2	1240	1240	NUM
eurjchem-1844	224	3	/	/	SYM
eurjchem-1844	224	4	λ	λ	PROPN
eurjchem-1844	224	5	(	(	PUNCT
eurjchem-1844	224	6	1	1	NUM
eurjchem-1844	224	7	)	)	PUNCT
eurjchem-1844	224	8	homo	homo	NOUN
eurjchem-1844	224	9	=	=	SYM
eurjchem-1844	224	10	-[4.44+eoxonset	-[4.44+eoxonset	PROPN
eurjchem-1844	224	11	]	]	X
eurjchem-1844	224	12	(	(	PUNCT
eurjchem-1844	224	13	ev	ev	INTJ
eurjchem-1844	224	14	)	)	PUNCT
eurjchem-1844	224	15	(	(	PUNCT
eurjchem-1844	224	16	2	2	X
eurjchem-1844	224	17	)	)	PUNCT
eurjchem-1844	224	18	lumo	lumo	NOUN
eurjchem-1844	224	19	=	=	PUNCT
eurjchem-1844	225	1	[	[	X
eurjchem-1844	225	2	homo	homo	NOUN
eurjchem-1844	225	3	+	+	CCONJ
eurjchem-1844	225	4	eopt	eopt	ADJ
eurjchem-1844	225	5	]	]	PUNCT
eurjchem-1844	225	6	(	(	PUNCT
eurjchem-1844	225	7	ev	ev	INTJ
eurjchem-1844	225	8	)	)	PUNCT
eurjchem-1844	225	9	(	(	PUNCT
eurjchem-1844	225	10	3	3	X
eurjchem-1844	225	11	)	)	PUNCT
eurjchem-1844	225	12	where	where	SCONJ
eurjchem-1844	225	13	,	,	PUNCT
eurjchem-1844	225	14	eoxonset	eoxonset	VERB
eurjchem-1844	225	15	and	and	CCONJ
eurjchem-1844	225	16	eopt	eopt	ADJ
eurjchem-1844	225	17	are	be	AUX
eurjchem-1844	225	18	onset	onset	VERB
eurjchem-1844	225	19	oxidation	oxidation	NOUN
eurjchem-1844	225	20	potential	potential	ADJ
eurjchem-1844	225	21	and	and	CCONJ
eurjchem-1844	225	22	optical	optical	ADJ
eurjchem-1844	225	23	band	band	NOUN
eurjchem-1844	225	24	gap	gap	NOUN
eurjchem-1844	225	25	respectively	respectively	ADV
eurjchem-1844	225	26	.	.	PUNCT
eurjchem-1844	226	1	the	the	DET
eurjchem-1844	226	2	homo	homo	NOUN
eurjchem-1844	226	3	energy	energy	NOUN
eurjchem-1844	226	4	levels	level	NOUN
eurjchem-1844	226	5	of	of	ADP
eurjchem-1844	226	6	tmqwas	tmqwas	NOUN
eurjchem-1844	226	7	determined	determine	VERB
eurjchem-1844	226	8	and	and	CCONJ
eurjchem-1844	226	9	found	find	VERB
eurjchem-1844	226	10	to	to	PART
eurjchem-1844	226	11	be	be	AUX
eurjchem-1844	226	12	in	in	ADP
eurjchem-1844	226	13	the	the	DET
eurjchem-1844	226	14	range	range	NOUN
eurjchem-1844	226	15	-5.052	-5.052	X
eurjchem-1844	226	16	ev	ev	X
eurjchem-1844	226	17	(	(	PUNCT
eurjchem-1844	226	18	v	v	NOUN
eurjchem-1844	226	19	/	/	SYM
eurjchem-1844	226	20	s.	s.	PROPN
eurjchem-1844	226	21	ag	ag	PROPN
eurjchem-1844	226	22	/	/	SYM
eurjchem-1844	226	23	agcl	agcl	NOUN
eurjchem-1844	226	24	)	)	PUNCT
eurjchem-1844	226	25	.	.	PUNCT
eurjchem-1844	227	1	2019	2019	NUM
eurjchem-1844	227	2	–	–	PUNCT
eurjchem-1844	227	3	european	european	ADJ
eurjchem-1844	227	4	journal	journal	NOUN
eurjchem-1844	227	5	of	of	ADP
eurjchem-1844	227	6	chemistry	chemistry	NOUN
eurjchem-1844	227	7	–	–	PUNCT
eurjchem-1844	227	8	cc	cc	NOUN
eurjchem-1844	227	9	by	by	ADP
eurjchem-1844	227	10	nc	nc	PROPN
eurjchem-1844	227	11	–	–	PUNCT
eurjchem-1844	227	12	doi	doi	NOUN
eurjchem-1844	227	13	:	:	PUNCT
eurjchem-1844	227	14	10.5155	10.5155	NUM
eurjchem-1844	227	15	/	/	SYM
eurjchem-1844	227	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	227	17	-	-	PUNCT
eurjchem-1844	227	18	294.1844	294.1844	NUM
eurjchem-1844	227	19	290	290	NUM
eurjchem-1844	227	20	somagond	somagond	NOUN
eurjchem-1844	227	21	et	et	PROPN
eurjchem-1844	227	22	al	al	PROPN
eurjchem-1844	227	23	.	.	PUNCT
eurjchem-1844	227	24	/	/	SYM
eurjchem-1844	227	25	european	european	PROPN
eurjchem-1844	227	26	journal	journal	PROPN
eurjchem-1844	227	27	of	of	ADP
eurjchem-1844	227	28	chemistry	chemistry	NOUN
eurjchem-1844	227	29	10	10	NUM
eurjchem-1844	227	30	(	(	PUNCT
eurjchem-1844	227	31	4	4	NUM
eurjchem-1844	227	32	)	)	PUNCT
eurjchem-1844	227	33	(	(	PUNCT
eurjchem-1844	227	34	2019	2019	NUM
eurjchem-1844	227	35	)	)	PUNCT
eurjchem-1844	227	36	281	281	NUM
eurjchem-1844	227	37	-	-	SYM
eurjchem-1844	227	38	294	294	NUM
eurjchem-1844	227	39	table	table	NOUN
eurjchem-1844	227	40	8	8	NUM
eurjchem-1844	227	41	.	.	PUNCT
eurjchem-1844	228	1	optical	optical	ADJ
eurjchem-1844	228	2	and	and	CCONJ
eurjchem-1844	228	3	electrochemical	electrochemical	ADJ
eurjchem-1844	228	4	properties	property	NOUN
eurjchem-1844	228	5	of	of	ADP
eurjchem-1844	228	6	tmq	tmq	PROPN
eurjchem-1844	228	7	.	.	PUNCT
eurjchem-1844	229	1	compound	compound	VERB
eurjchem-1844	229	2	eopt	eopt	ADJ
eurjchem-1844	229	3	/	/	SYM
eurjchem-1844	229	4	λonset(ev	λonset(ev	NOUN
eurjchem-1844	229	5	/	/	SYM
eurjchem-1844	229	6	nm	nm	NOUN
eurjchem-1844	229	7	)	)	PUNCT
eurjchem-1844	229	8	eoxonset	eoxonset	NOUN
eurjchem-1844	229	9	(	(	PUNCT
eurjchem-1844	229	10	v	v	NOUN
eurjchem-1844	229	11	)	)	PUNCT
eurjchem-1844	229	12	homo	homo	NOUN
eurjchem-1844	229	13	(	(	PUNCT
eurjchem-1844	229	14	ev	ev	PROPN
eurjchem-1844	229	15	)	)	PUNCT
eurjchem-1844	229	16	(	(	PUNCT
eurjchem-1844	229	17	expt	expt	NOUN
eurjchem-1844	229	18	.	.	PUNCT
eurjchem-1844	229	19	)	)	PUNCT
eurjchem-1844	230	1	lumo	lumo	NOUN
eurjchem-1844	230	2	(	(	PUNCT
eurjchem-1844	230	3	ev	ev	PROPN
eurjchem-1844	230	4	)	)	PUNCT
eurjchem-1844	230	5	(	(	PUNCT
eurjchem-1844	230	6	expt	expt	NOUN
eurjchem-1844	230	7	.	.	PUNCT
eurjchem-1844	230	8	)	)	PUNCT
eurjchem-1844	231	1	tmq	tmq	PROPN
eurjchem-1844	231	2	3.512/(353	3.512/(353	PROPN
eurjchem-1844	231	3	)	)	PUNCT
eurjchem-1844	231	4	0.612	0.612	NUM
eurjchem-1844	231	5	-5.052	-5.052	SYM
eurjchem-1844	231	6	-1.54	-1.54	NOUN
eurjchem-1844	231	7	figure	figure	NOUN
eurjchem-1844	231	8	9	9	NUM
eurjchem-1844	231	9	.	.	PUNCT
eurjchem-1844	231	10	cyclic	cyclic	ADJ
eurjchem-1844	231	11	voltammogram	voltammogram	NOUN
eurjchem-1844	231	12	of	of	ADP
eurjchem-1844	231	13	tmq	tmq	NOUN
eurjchem-1844	231	14	in	in	ADP
eurjchem-1844	231	15	acetonitrile	acetonitrile	NOUN
eurjchem-1844	231	16	in	in	ADP
eurjchem-1844	231	17	the	the	DET
eurjchem-1844	231	18	presence	presence	NOUN
eurjchem-1844	231	19	of	of	ADP
eurjchem-1844	231	20	tetrabutylammoniumhexafluorophosphate	tetrabutylammoniumhexafluorophosphate	NOUN
eurjchem-1844	231	21	(	(	PUNCT
eurjchem-1844	231	22	supporting	support	VERB
eurjchem-1844	231	23	electrolyte	electrolyte	NOUN
eurjchem-1844	231	24	)	)	PUNCT
eurjchem-1844	231	25	at	at	ADP
eurjchem-1844	231	26	a	a	DET
eurjchem-1844	231	27	scan	scan	ADJ
eurjchem-1844	231	28	rate	rate	NOUN
eurjchem-1844	231	29	of	of	ADP
eurjchem-1844	231	30	100	100	NUM
eurjchem-1844	231	31	mv	mv	PROPN
eurjchem-1844	231	32	/	/	SYM
eurjchem-1844	231	33	s.	s.	PROPN
eurjchem-1844	231	34	from	from	ADP
eurjchem-1844	231	35	tables	table	NOUN
eurjchem-1844	231	36	7	7	NUM
eurjchem-1844	231	37	and	and	CCONJ
eurjchem-1844	231	38	8	8	NUM
eurjchem-1844	231	39	,	,	PUNCT
eurjchem-1844	231	40	it	it	PRON
eurjchem-1844	231	41	was	be	AUX
eurjchem-1844	231	42	observed	observe	VERB
eurjchem-1844	231	43	that	that	SCONJ
eurjchem-1844	231	44	the	the	DET
eurjchem-1844	231	45	band	band	NOUN
eurjchem-1844	231	46	gaps	gap	NOUN
eurjchem-1844	231	47	,	,	PUNCT
eurjchem-1844	231	48	homo	homo	NOUN
eurjchem-1844	231	49	and	and	CCONJ
eurjchem-1844	231	50	lumo	lumo	NOUN
eurjchem-1844	231	51	values	value	NOUN
eurjchem-1844	231	52	obtained	obtain	VERB
eurjchem-1844	231	53	experimentally	experimentally	ADV
eurjchem-1844	231	54	are	be	AUX
eurjchem-1844	231	55	approximately	approximately	ADV
eurjchem-1844	231	56	in	in	ADP
eurjchem-1844	231	57	close	close	ADJ
eurjchem-1844	231	58	agreement	agreement	NOUN
eurjchem-1844	231	59	with	with	ADP
eurjchem-1844	231	60	values	value	NOUN
eurjchem-1844	231	61	obtained	obtain	VERB
eurjchem-1844	231	62	using	use	VERB
eurjchem-1844	231	63	dft	dft	NOUN
eurjchem-1844	231	64	.	.	PROPN
eurjchem-1844	231	65	3.8	3.8	NUM
eurjchem-1844	231	66	.	.	PUNCT
eurjchem-1844	232	1	mulliken	mulliken	ADJ
eurjchem-1844	232	2	atomic	atomic	ADJ
eurjchem-1844	232	3	charges	charge	NOUN
eurjchem-1844	232	4	and	and	CCONJ
eurjchem-1844	232	5	natural	natural	ADJ
eurjchem-1844	232	6	charges	charge	NOUN
eurjchem-1844	232	7	the	the	DET
eurjchem-1844	232	8	calculation	calculation	NOUN
eurjchem-1844	232	9	of	of	ADP
eurjchem-1844	232	10	atomic	atomic	ADJ
eurjchem-1844	232	11	charges	charge	NOUN
eurjchem-1844	232	12	plays	play	VERB
eurjchem-1844	232	13	a	a	DET
eurjchem-1844	232	14	vital	vital	ADJ
eurjchem-1844	232	15	role	role	NOUN
eurjchem-1844	232	16	in	in	ADP
eurjchem-1844	232	17	the	the	DET
eurjchem-1844	232	18	application	application	NOUN
eurjchem-1844	232	19	of	of	ADP
eurjchem-1844	232	20	quantum	quantum	ADJ
eurjchem-1844	232	21	mechanical	mechanical	ADJ
eurjchem-1844	232	22	calculations	calculation	NOUN
eurjchem-1844	232	23	to	to	ADP
eurjchem-1844	232	24	molecular	molecular	ADJ
eurjchem-1844	232	25	systems	system	NOUN
eurjchem-1844	232	26	.	.	PUNCT
eurjchem-1844	233	1	mulliken	mulliken	NOUN
eurjchem-1844	233	2	charges	charge	NOUN
eurjchem-1844	233	3	are	be	AUX
eurjchem-1844	233	4	evaluated	evaluate	VERB
eurjchem-1844	233	5	by	by	ADP
eurjchem-1844	233	6	determining	determine	VERB
eurjchem-1844	233	7	the	the	DET
eurjchem-1844	233	8	electron	electron	NOUN
eurjchem-1844	233	9	population	population	NOUN
eurjchem-1844	233	10	analysis	analysis	NOUN
eurjchem-1844	233	11	of	of	ADP
eurjchem-1844	233	12	each	each	DET
eurjchem-1844	233	13	atom	atom	NOUN
eurjchem-1844	233	14	as	as	SCONJ
eurjchem-1844	233	15	defined	define	VERB
eurjchem-1844	233	16	in	in	ADP
eurjchem-1844	233	17	the	the	DET
eurjchem-1844	233	18	basic	basic	ADJ
eurjchem-1844	233	19	functions	function	NOUN
eurjchem-1844	233	20	.	.	PUNCT
eurjchem-1844	234	1	the	the	DET
eurjchem-1844	234	2	charge	charge	NOUN
eurjchem-1844	234	3	distributions	distribution	NOUN
eurjchem-1844	234	4	calculated	calculate	VERB
eurjchem-1844	234	5	by	by	ADP
eurjchem-1844	234	6	the	the	DET
eurjchem-1844	234	7	mulliken	mulliken	NOUN
eurjchem-1844	235	1	[	[	X
eurjchem-1844	235	2	53	53	NUM
eurjchem-1844	235	3	]	]	PUNCT
eurjchem-1844	235	4	and	and	CCONJ
eurjchem-1844	235	5	nbo	nbo	PROPN
eurjchem-1844	235	6	methods	method	NOUN
eurjchem-1844	235	7	for	for	ADP
eurjchem-1844	235	8	the	the	DET
eurjchem-1844	235	9	equilibrium	equilibrium	NOUN
eurjchem-1844	235	10	geometry	geometry	NOUN
eurjchem-1844	235	11	of	of	ADP
eurjchem-1844	235	12	tmq	tmq	NOUN
eurjchem-1844	235	13	are	be	AUX
eurjchem-1844	235	14	given	give	VERB
eurjchem-1844	235	15	in	in	ADP
eurjchem-1844	235	16	table	table	NOUN
eurjchem-1844	235	17	7	7	NUM
eurjchem-1844	235	18	.	.	PUNCT
eurjchem-1844	236	1	atomic	atomic	ADJ
eurjchem-1844	236	2	charges	charge	NOUN
eurjchem-1844	236	3	particularly	particularly	ADV
eurjchem-1844	236	4	that	that	PRON
eurjchem-1844	236	5	of	of	ADP
eurjchem-1844	236	6	reactive	reactive	ADJ
eurjchem-1844	236	7	ones	one	NOUN
eurjchem-1844	236	8	are	be	AUX
eurjchem-1844	236	9	very	very	ADV
eurjchem-1844	236	10	important	important	ADJ
eurjchem-1844	236	11	in	in	ADP
eurjchem-1844	236	12	defining	define	VERB
eurjchem-1844	236	13	the	the	DET
eurjchem-1844	236	14	reactive	reactive	ADJ
eurjchem-1844	236	15	nature	nature	NOUN
eurjchem-1844	236	16	of	of	ADP
eurjchem-1844	236	17	molecules	molecule	NOUN
eurjchem-1844	236	18	under	under	ADP
eurjchem-1844	236	19	study	study	NOUN
eurjchem-1844	236	20	[	[	X
eurjchem-1844	236	21	54	54	NUM
eurjchem-1844	236	22	]	]	PUNCT
eurjchem-1844	236	23	.	.	PUNCT
eurjchem-1844	237	1	this	this	DET
eurjchem-1844	237	2	analysis	analysis	NOUN
eurjchem-1844	237	3	was	be	AUX
eurjchem-1844	237	4	performed	perform	VERB
eurjchem-1844	237	5	at	at	ADP
eurjchem-1844	237	6	dft	dft	PROPN
eurjchem-1844	237	7	/	/	SYM
eurjchem-1844	237	8	b3lyp	b3lyp	PROPN
eurjchem-1844	237	9	using	use	VERB
eurjchem-1844	237	10	two	two	NUM
eurjchem-1844	237	11	methods	method	NOUN
eurjchem-1844	237	12	6	6	NUM
eurjchem-1844	237	13	-	-	SYM
eurjchem-1844	237	14	31++g	31++g	NUM
eurjchem-1844	237	15	(	(	PUNCT
eurjchem-1844	237	16	d	d	NOUN
eurjchem-1844	237	17	,	,	PUNCT
eurjchem-1844	237	18	p	p	NOUN
eurjchem-1844	237	19	)	)	PUNCT
eurjchem-1844	237	20	and	and	CCONJ
eurjchem-1844	237	21	6	6	NUM
eurjchem-1844	237	22	-	-	SYM
eurjchem-1844	237	23	311g++(2d	311g++(2d	NUM
eurjchem-1844	237	24	,	,	PUNCT
eurjchem-1844	237	25	p	p	NOUN
eurjchem-1844	237	26	)	)	PUNCT
eurjchem-1844	237	27	basis	basis	NOUN
eurjchem-1844	237	28	set	set	NOUN
eurjchem-1844	237	29	.	.	PUNCT
eurjchem-1844	238	1	all	all	DET
eurjchem-1844	238	2	the	the	DET
eurjchem-1844	238	3	hydrogen	hydrogen	NOUN
eurjchem-1844	238	4	atoms	atom	NOUN
eurjchem-1844	238	5	have	have	VERB
eurjchem-1844	238	6	positive	positive	ADJ
eurjchem-1844	238	7	charges	charge	NOUN
eurjchem-1844	238	8	,	,	PUNCT
eurjchem-1844	238	9	an	an	DET
eurjchem-1844	238	10	acceptor	acceptor	NOUN
eurjchem-1844	238	11	atom	atom	NOUN
eurjchem-1844	238	12	for	for	ADP
eurjchem-1844	238	13	the	the	DET
eurjchem-1844	238	14	studied	studied	ADJ
eurjchem-1844	238	15	molecule	molecule	NOUN
eurjchem-1844	238	16	.	.	PUNCT
eurjchem-1844	239	1	the	the	DET
eurjchem-1844	239	2	distribution	distribution	NOUN
eurjchem-1844	239	3	of	of	ADP
eurjchem-1844	239	4	charge	charge	NOUN
eurjchem-1844	239	5	on	on	ADP
eurjchem-1844	239	6	the	the	DET
eurjchem-1844	239	7	molecule	molecule	NOUN
eurjchem-1844	239	8	has	have	VERB
eurjchem-1844	239	9	an	an	DET
eurjchem-1844	239	10	important	important	ADJ
eurjchem-1844	239	11	influence	influence	NOUN
eurjchem-1844	239	12	on	on	ADP
eurjchem-1844	239	13	the	the	DET
eurjchem-1844	239	14	vibrational	vibrational	ADJ
eurjchem-1844	239	15	spectra.mulliken	spectra.mulliken	PROPN
eurjchem-1844	239	16	atomic	atomic	ADJ
eurjchem-1844	239	17	charge	charge	NOUN
eurjchem-1844	239	18	of	of	ADP
eurjchem-1844	239	19	the	the	DET
eurjchem-1844	239	20	carbon	carbon	NOUN
eurjchem-1844	239	21	atoms	atom	NOUN
eurjchem-1844	239	22	in	in	ADP
eurjchem-1844	239	23	the	the	DET
eurjchem-1844	239	24	neighbourhood	neighbourhood	NOUN
eurjchem-1844	239	25	of	of	ADP
eurjchem-1844	239	26	c22	c22	PROPN
eurjchem-1844	239	27	,	,	PUNCT
eurjchem-1844	239	28	c23	c23	PROPN
eurjchem-1844	239	29	and	and	CCONJ
eurjchem-1844	239	30	c36	c36	PROPN
eurjchem-1844	239	31	become	become	VERB
eurjchem-1844	239	32	more	more	ADV
eurjchem-1844	239	33	positive	positive	ADJ
eurjchem-1844	239	34	,	,	PUNCT
eurjchem-1844	239	35	due	due	ADJ
eurjchem-1844	239	36	to	to	ADP
eurjchem-1844	239	37	surrounded	surround	VERB
eurjchem-1844	239	38	by	by	ADP
eurjchem-1844	239	39	more	more	ADJ
eurjchem-1844	239	40	electronegative	electronegative	ADJ
eurjchem-1844	239	41	atoms	atom	NOUN
eurjchem-1844	239	42	and	and	CCONJ
eurjchem-1844	239	43	shows	show	VERB
eurjchem-1844	239	44	that	that	SCONJ
eurjchem-1844	239	45	the	the	DET
eurjchem-1844	239	46	natural	natural	ADJ
eurjchem-1844	239	47	atomic	atomic	ADJ
eurjchem-1844	239	48	charges	charge	NOUN
eurjchem-1844	239	49	are	be	AUX
eurjchem-1844	239	50	more	more	ADV
eurjchem-1844	239	51	sensitive	sensitive	ADJ
eurjchem-1844	239	52	to	to	ADP
eurjchem-1844	239	53	the	the	DET
eurjchem-1844	239	54	changes	change	NOUN
eurjchem-1844	239	55	in	in	ADP
eurjchem-1844	239	56	the	the	DET
eurjchem-1844	239	57	molecular	molecular	ADJ
eurjchem-1844	239	58	structure	structure	NOUN
eurjchem-1844	239	59	than	than	ADP
eurjchem-1844	239	60	mulliken	mulliken	PROPN
eurjchem-1844	239	61	’s	’s	PART
eurjchem-1844	239	62	net	net	ADJ
eurjchem-1844	239	63	charges	charge	NOUN
eurjchem-1844	239	64	[	[	X
eurjchem-1844	239	65	55	55	NUM
eurjchem-1844	239	66	]	]	PUNCT
eurjchem-1844	239	67	.	.	PUNCT
eurjchem-1844	240	1	c14	c14	PROPN
eurjchem-1844	240	2	,	,	PUNCT
eurjchem-1844	240	3	cl1	cl1	PROPN
eurjchem-1844	240	4	,	,	PUNCT
eurjchem-1844	240	5	n5	n5	PROPN
eurjchem-1844	240	6	,	,	PUNCT
eurjchem-1844	240	7	c17	c17	NOUN
eurjchem-1844	240	8	were	be	AUX
eurjchem-1844	240	9	changed	change	VERB
eurjchem-1844	240	10	from	from	ADP
eurjchem-1844	240	11	negative	negative	ADJ
eurjchem-1844	240	12	to	to	ADP
eurjchem-1844	240	13	positive	positive	ADJ
eurjchem-1844	240	14	,	,	PUNCT
eurjchem-1844	240	15	due	due	ADP
eurjchem-1844	240	16	to	to	ADP
eurjchem-1844	240	17	the	the	DET
eurjchem-1844	240	18	effect	effect	NOUN
eurjchem-1844	240	19	of	of	ADP
eurjchem-1844	240	20	cl	cl	NOUN
eurjchem-1844	240	21	atom	atom	NOUN
eurjchem-1844	240	22	.	.	PUNCT
eurjchem-1844	241	1	besides	besides	SCONJ
eurjchem-1844	241	2	,	,	PUNCT
eurjchem-1844	241	3	c30	c30	PROPN
eurjchem-1844	241	4	,	,	PUNCT
eurjchem-1844	241	5	c31	c31	PROPN
eurjchem-1844	241	6	,	,	PUNCT
eurjchem-1844	241	7	c34	c34	VERB
eurjchem-1844	241	8	positive	positive	ADJ
eurjchem-1844	241	9	to	to	PART
eurjchem-1844	241	10	negative	negative	VERB
eurjchem-1844	241	11	most	most	ADV
eurjchem-1844	241	12	possibly	possibly	ADV
eurjchem-1844	241	13	due	due	ADJ
eurjchem-1844	241	14	to	to	PART
eurjchem-1844	241	15	electro	electro	VERB
eurjchem-1844	241	16	negativity	negativity	ADJ
eurjchem-1844	241	17	contribution	contribution	NOUN
eurjchem-1844	241	18	from	from	ADP
eurjchem-1844	241	19	halogen	halogen	NOUN
eurjchem-1844	241	20	(	(	PUNCT
eurjchem-1844	241	21	table	table	NOUN
eurjchem-1844	241	22	9	9	NUM
eurjchem-1844	241	23	)	)	PUNCT
eurjchem-1844	242	1	[	[	X
eurjchem-1844	242	2	54	54	NUM
eurjchem-1844	242	3	]	]	PUNCT
eurjchem-1844	242	4	.	.	PUNCT
eurjchem-1844	243	1	mulliken	mulliken	NOUN
eurjchem-1844	243	2	charges	charge	NOUN
eurjchem-1844	243	3	obtained	obtain	VERB
eurjchem-1844	243	4	by	by	ADP
eurjchem-1844	243	5	different	different	ADJ
eurjchem-1844	243	6	basis	basis	NOUN
eurjchem-1844	243	7	sets	set	NOUN
eurjchem-1844	243	8	have	have	AUX
eurjchem-1844	243	9	been	be	AUX
eurjchem-1844	243	10	compared	compare	VERB
eurjchem-1844	243	11	and	and	CCONJ
eurjchem-1844	243	12	represented	represent	VERB
eurjchem-1844	243	13	in	in	ADP
eurjchem-1844	243	14	table	table	NOUN
eurjchem-1844	243	15	9	9	NUM
eurjchem-1844	243	16	in	in	ADP
eurjchem-1844	243	17	order	order	NOUN
eurjchem-1844	243	18	to	to	PART
eurjchem-1844	243	19	examine	examine	VERB
eurjchem-1844	243	20	the	the	DET
eurjchem-1844	243	21	sensitivity	sensitivity	NOUN
eurjchem-1844	243	22	of	of	ADP
eurjchem-1844	243	23	the	the	DET
eurjchem-1844	243	24	calculated	calculate	VERB
eurjchem-1844	243	25	charges	charge	NOUN
eurjchem-1844	243	26	to	to	PART
eurjchem-1844	243	27	alter	alter	VERB
eurjchem-1844	243	28	in	in	ADP
eurjchem-1844	243	29	the	the	DET
eurjchem-1844	243	30	selection	selection	NOUN
eurjchem-1844	243	31	of	of	ADP
eurjchem-1844	243	32	the	the	DET
eurjchem-1844	243	33	basis	basis	NOUN
eurjchem-1844	243	34	set	set	NOUN
eurjchem-1844	243	35	.	.	PUNCT
eurjchem-1844	244	1	it	it	PRON
eurjchem-1844	244	2	is	be	AUX
eurjchem-1844	244	3	interesting	interesting	ADJ
eurjchem-1844	244	4	to	to	PART
eurjchem-1844	244	5	note	note	VERB
eurjchem-1844	244	6	that	that	PRON
eurjchem-1844	244	7	change	change	NOUN
eurjchem-1844	244	8	in	in	ADP
eurjchem-1844	244	9	the	the	DET
eurjchem-1844	244	10	charge	charge	NOUN
eurjchem-1844	244	11	distribution	distribution	NOUN
eurjchem-1844	244	12	value	value	NOUN
eurjchem-1844	244	13	is	be	AUX
eurjchem-1844	244	14	observed	observe	VERB
eurjchem-1844	244	15	with	with	ADP
eurjchem-1844	244	16	two	two	NUM
eurjchem-1844	244	17	different	different	ADJ
eurjchem-1844	244	18	basis	basis	NOUN
eurjchem-1844	244	19	sets	set	NOUN
eurjchem-1844	244	20	.	.	PUNCT
eurjchem-1844	245	1	these	these	DET
eurjchem-1844	245	2	natural	natural	ADJ
eurjchem-1844	245	3	charge	charge	NOUN
eurjchem-1844	245	4	calculations	calculation	NOUN
eurjchem-1844	245	5	showed	show	VERB
eurjchem-1844	245	6	the	the	DET
eurjchem-1844	245	7	electronegative	electronegative	ADJ
eurjchem-1844	245	8	nature	nature	NOUN
eurjchem-1844	245	9	of	of	ADP
eurjchem-1844	245	10	the	the	DET
eurjchem-1844	245	11	o	o	PROPN
eurjchem-1844	245	12	,	,	PUNCT
eurjchem-1844	245	13	n	n	NOUN
eurjchem-1844	245	14	and	and	CCONJ
eurjchem-1844	245	15	cl	cl	NOUN
eurjchem-1844	245	16	atoms	atom	NOUN
eurjchem-1844	245	17	.	.	PUNCT
eurjchem-1844	246	1	the	the	DET
eurjchem-1844	246	2	carbon	carbon	NOUN
eurjchem-1844	246	3	(	(	PUNCT
eurjchem-1844	246	4	c22	c22	NOUN
eurjchem-1844	246	5	)	)	PUNCT
eurjchem-1844	246	6	of	of	ADP
eurjchem-1844	246	7	the	the	DET
eurjchem-1844	246	8	triazole	triazole	NOUN
eurjchem-1844	246	9	c	c	PROPN
eurjchem-1844	246	10	=	=	NOUN
eurjchem-1844	246	11	o	o	PROPN
eurjchem-1844	246	12	group	group	NOUN
eurjchem-1844	246	13	possess	possess	VERB
eurjchem-1844	246	14	the	the	DET
eurjchem-1844	246	15	highest	high	ADJ
eurjchem-1844	246	16	positive	positive	ADJ
eurjchem-1844	246	17	value	value	NOUN
eurjchem-1844	246	18	of	of	ADP
eurjchem-1844	246	19	0.79993	0.79993	NUM
eurjchem-1844	246	20	e	e	X
eurjchem-1844	246	21	(	(	PUNCT
eurjchem-1844	246	22	6	6	NUM
eurjchem-1844	246	23	-	-	SYM
eurjchem-1844	246	24	31++g(d	31++g(d	NUM
eurjchem-1844	246	25	,	,	PUNCT
eurjchem-1844	246	26	p	p	NOUN
eurjchem-1844	246	27	)	)	PUNCT
eurjchem-1844	246	28	)	)	PUNCT
eurjchem-1844	246	29	and	and	CCONJ
eurjchem-1844	246	30	0.78821e	0.78821e	NUM
eurjchem-1844	246	31	(	(	PUNCT
eurjchem-1844	246	32	6	6	NUM
eurjchem-1844	246	33	-	-	SYM
eurjchem-1844	246	34	311g++	311g++	NUM
eurjchem-1844	246	35	(	(	PUNCT
eurjchem-1844	246	36	2d	2d	NOUN
eurjchem-1844	246	37	,	,	PUNCT
eurjchem-1844	246	38	p	p	NOUN
eurjchem-1844	246	39	)	)	PUNCT
eurjchem-1844	246	40	)	)	PUNCT
eurjchem-1844	246	41	resulting	result	VERB
eurjchem-1844	246	42	from	from	ADP
eurjchem-1844	246	43	its	its	PRON
eurjchem-1844	246	44	bonding	bonding	NOUN
eurjchem-1844	246	45	to	to	ADP
eurjchem-1844	246	46	one	one	NUM
eurjchem-1844	246	47	electronegative	electronegative	ADJ
eurjchem-1844	246	48	oxygen	oxygen	NOUN
eurjchem-1844	246	49	atom	atom	NOUN
eurjchem-1844	246	50	.	.	PUNCT
eurjchem-1844	247	1	of	of	ADP
eurjchem-1844	247	2	the	the	DET
eurjchem-1844	247	3	n	n	NOUN
eurjchem-1844	247	4	-	-	PUNCT
eurjchem-1844	247	5	atoms	atom	NOUN
eurjchem-1844	247	6	of	of	ADP
eurjchem-1844	247	7	the	the	DET
eurjchem-1844	247	8	triazole	triazole	NOUN
eurjchem-1844	247	9	ring	ring	NOUN
eurjchem-1844	247	10	,	,	PUNCT
eurjchem-1844	247	11	the	the	DET
eurjchem-1844	247	12	first	first	ADJ
eurjchem-1844	247	13	natom	natom	NOUN
eurjchem-1844	247	14	has	have	VERB
eurjchem-1844	247	15	the	the	DET
eurjchem-1844	247	16	least	least	ADJ
eurjchem-1844	247	17	negative	negative	ADJ
eurjchem-1844	247	18	charge	charge	NOUN
eurjchem-1844	247	19	of	of	ADP
eurjchem-1844	247	20	-0.29196	-0.29196	NOUN
eurjchem-1844	247	21	.	.	PUNCT
eurjchem-1844	248	1	in	in	ADP
eurjchem-1844	248	2	addition	addition	NOUN
eurjchem-1844	248	3	,	,	PUNCT
eurjchem-1844	248	4	all	all	DET
eurjchem-1844	248	5	carbon	carbon	NOUN
eurjchem-1844	248	6	atoms	atom	NOUN
eurjchem-1844	248	7	are	be	AUX
eurjchem-1844	248	8	negatively	negatively	ADV
eurjchem-1844	248	9	charged	charge	VERB
eurjchem-1844	248	10	except	except	SCONJ
eurjchem-1844	248	11	those	those	PRON
eurjchem-1844	248	12	attached	attach	VERB
eurjchem-1844	248	13	to	to	ADP
eurjchem-1844	248	14	the	the	DET
eurjchem-1844	248	15	strong	strong	ADJ
eurjchem-1844	248	16	electronegative	electronegative	ADJ
eurjchem-1844	248	17	n	n	NOUN
eurjchem-1844	248	18	,	,	PUNCT
eurjchem-1844	248	19	o	o	NOUN
eurjchem-1844	248	20	and	and	CCONJ
eurjchem-1844	248	21	cl	cl	NOUN
eurjchem-1844	248	22	atom	atom	NOUN
eurjchem-1844	248	23	.	.	PUNCT
eurjchem-1844	249	1	the	the	DET
eurjchem-1844	249	2	oxygen	oxygen	NOUN
eurjchem-1844	249	3	atom	atom	NOUN
eurjchem-1844	249	4	attached	attach	VERB
eurjchem-1844	249	5	to	to	ADP
eurjchem-1844	249	6	aromatic	aromatic	ADJ
eurjchem-1844	249	7	ring	ring	NOUN
eurjchem-1844	249	8	(	(	PUNCT
eurjchem-1844	249	9	o2	o2	PROPN
eurjchem-1844	249	10	)	)	PUNCT
eurjchem-1844	249	11	has	have	VERB
eurjchem-1844	249	12	the	the	DET
eurjchem-1844	249	13	lesser	less	ADJ
eurjchem-1844	249	14	negative	negative	ADJ
eurjchem-1844	249	15	value	value	NOUN
eurjchem-1844	249	16	0.53951	0.53951	NUM
eurjchem-1844	249	17	e	e	NOUN
eurjchem-1844	249	18	/	/	SYM
eurjchem-1844	249	19	-0.52973	-0.52973	NOUN
eurjchem-1844	249	20	compared	compare	VERB
eurjchem-1844	249	21	with	with	ADP
eurjchem-1844	249	22	the	the	DET
eurjchem-1844	249	23	o4	o4	PROPN
eurjchem-1844	249	24	(	(	PUNCT
eurjchem-1844	249	25	-0.66976	-0.66976	NOUN
eurjchem-1844	249	26	e	e	NOUN
eurjchem-1844	249	27	)	)	PUNCT
eurjchem-1844	250	1	[	[	X
eurjchem-1844	250	2	631++g	631++g	NUM
eurjchem-1844	250	3	(	(	PUNCT
eurjchem-1844	250	4	d	d	NOUN
eurjchem-1844	250	5	,	,	PUNCT
eurjchem-1844	250	6	p	p	NOUN
eurjchem-1844	250	7	)	)	PUNCT
eurjchem-1844	250	8	]	]	PUNCT
eurjchem-1844	250	9	/	/	SYM
eurjchem-1844	250	10	o4	o4	PROPN
eurjchem-1844	250	11	(	(	PUNCT
eurjchem-1844	250	12	-0.66559	-0.66559	X
eurjchem-1844	250	13	e	e	NOUN
eurjchem-1844	250	14	)	)	PUNCT
eurjchem-1844	251	1	[	[	X
eurjchem-1844	251	2	6	6	NUM
eurjchem-1844	251	3	-	-	SYM
eurjchem-1844	251	4	311g++	311g++	NUM
eurjchem-1844	251	5	(	(	PUNCT
eurjchem-1844	251	6	2d	2d	NOUN
eurjchem-1844	251	7	,	,	PUNCT
eurjchem-1844	251	8	p	p	NOUN
eurjchem-1844	251	9	)	)	PUNCT
eurjchem-1844	251	10	]	]	PUNCT
eurjchem-1844	251	11	attached	attach	VERB
eurjchem-1844	251	12	with	with	ADP
eurjchem-1844	251	13	the	the	DET
eurjchem-1844	251	14	triazole	triazole	NOUN
eurjchem-1844	251	15	ring	ring	NOUN
eurjchem-1844	251	16	.	.	PUNCT
eurjchem-1844	252	1	the	the	DET
eurjchem-1844	252	2	electropositive	electropositive	ADJ
eurjchem-1844	252	3	nature	nature	NOUN
eurjchem-1844	252	4	of	of	ADP
eurjchem-1844	252	5	all	all	DET
eurjchem-1844	252	6	the	the	DET
eurjchem-1844	252	7	hydrogen	hydrogen	NOUN
eurjchem-1844	252	8	atoms	atom	NOUN
eurjchem-1844	252	9	was	be	AUX
eurjchem-1844	252	10	observed	observe	VERB
eurjchem-1844	252	11	.	.	PUNCT
eurjchem-1844	253	1	the	the	DET
eurjchem-1844	253	2	nitrogen	nitrogen	NOUN
eurjchem-1844	253	3	atom	atom	NOUN
eurjchem-1844	253	4	(	(	PUNCT
eurjchem-1844	253	5	n3	n3	NOUN
eurjchem-1844	253	6	)	)	PUNCT
eurjchem-1844	253	7	present	present	NOUN
eurjchem-1844	253	8	in	in	ADP
eurjchem-1844	253	9	the	the	DET
eurjchem-1844	253	10	quinoline	quinoline	NOUN
eurjchem-1844	253	11	ring	ring	NOUN
eurjchem-1844	253	12	system	system	NOUN
eurjchem-1844	253	13	possesses	possess	VERB
eurjchem-1844	253	14	more	more	ADJ
eurjchem-1844	253	15	electronegative	electronegative	ADJ
eurjchem-1844	253	16	value	value	NOUN
eurjchem-1844	253	17	-0.45714	-0.45714	NOUN
eurjchem-1844	253	18	and	and	CCONJ
eurjchem-1844	253	19	-0.43291	-0.43291	NOUN
eurjchem-1844	253	20	.	.	PUNCT
eurjchem-1844	254	1	3.9	3.9	NUM
eurjchem-1844	254	2	.	.	PUNCT
eurjchem-1844	255	1	nbo	nbo	PROPN
eurjchem-1844	255	2	analysis	analysis	NOUN
eurjchem-1844	255	3	natural	natural	ADJ
eurjchem-1844	255	4	bond	bond	NOUN
eurjchem-1844	255	5	orbital	orbital	NOUN
eurjchem-1844	255	6	(	(	PUNCT
eurjchem-1844	255	7	nbo	nbo	NOUN
eurjchem-1844	255	8	)	)	PUNCT
eurjchem-1844	255	9	analysis	analysis	NOUN
eurjchem-1844	255	10	provides	provide	VERB
eurjchem-1844	255	11	the	the	DET
eurjchem-1844	255	12	most	most	ADV
eurjchem-1844	255	13	precise	precise	ADJ
eurjchem-1844	255	14	possible	possible	ADJ
eurjchem-1844	255	15	‘	'	PUNCT
eurjchem-1844	255	16	natural	natural	ADJ
eurjchem-1844	255	17	lewis	lewis	PROPN
eurjchem-1844	255	18	structure	structure	NOUN
eurjchem-1844	255	19	’	'	PUNCT
eurjchem-1844	255	20	by	by	ADP
eurjchem-1844	255	21	utilizing	utilize	VERB
eurjchem-1844	255	22	details	detail	NOUN
eurjchem-1844	255	23	of	of	ADP
eurjchem-1844	255	24	all	all	DET
eurjchem-1844	255	25	orbital	orbital	NOUN
eurjchem-1844	255	26	that	that	PRON
eurjchem-1844	255	27	are	be	AUX
eurjchem-1844	255	28	mathematically	mathematically	ADV
eurjchem-1844	255	29	chosen	choose	VERB
eurjchem-1844	255	30	to	to	PART
eurjchem-1844	255	31	consist	consist	VERB
eurjchem-1844	255	32	of	of	ADP
eurjchem-1844	255	33	the	the	DET
eurjchem-1844	255	34	highest	high	ADJ
eurjchem-1844	255	35	probable	probable	ADJ
eurjchem-1844	255	36	percentage	percentage	NOUN
eurjchem-1844	255	37	of	of	ADP
eurjchem-1844	255	38	the	the	DET
eurjchem-1844	255	39	electron	electron	NOUN
eurjchem-1844	255	40	density	density	NOUN
eurjchem-1844	255	41	(	(	PUNCT
eurjchem-1844	255	42	ed	ed	NOUN
eurjchem-1844	255	43	)	)	PUNCT
eurjchem-1844	255	44	.	.	PUNCT
eurjchem-1844	256	1	nbo	nbo	PROPN
eurjchem-1844	256	2	analysis	analysis	NOUN
eurjchem-1844	256	3	helps	help	VERB
eurjchem-1844	256	4	us	we	PRON
eurjchem-1844	256	5	to	to	PART
eurjchem-1844	256	6	understand	understand	VERB
eurjchem-1844	256	7	the	the	DET
eurjchem-1844	256	8	delocalization	delocalization	NOUN
eurjchem-1844	256	9	of	of	ADP
eurjchem-1844	256	10	electron	electron	NOUN
eurjchem-1844	256	11	density	density	NOUN
eurjchem-1844	256	12	from	from	ADP
eurjchem-1844	256	13	‘	'	PUNCT
eurjchem-1844	256	14	lewis	lewis	PROPN
eurjchem-1844	256	15	occupied	occupy	VERB
eurjchem-1844	256	16	donor	donor	NOUN
eurjchem-1844	256	17	’	'	PUNCT
eurjchem-1844	256	18	nbos	nbo	NOUN
eurjchem-1844	256	19	to	to	PART
eurjchem-1844	256	20	properly	properly	ADV
eurjchem-1844	256	21	unoccupied	unoccupied	ADJ
eurjchem-1844	256	22	‘	'	PUNCT
eurjchem-1844	256	23	non	non	ADJ
eurjchem-1844	256	24	-	-	ADJ
eurjchem-1844	256	25	lewis	lewis	ADJ
eurjchem-1844	256	26	acceptor	acceptor	NOUN
eurjchem-1844	256	27	’	'	PUNCT
eurjchem-1844	256	28	nbos	nbo	NOUN
eurjchem-1844	256	29	in	in	ADP
eurjchem-1844	256	30	the	the	DET
eurjchem-1844	256	31	molecule	molecule	NOUN
eurjchem-1844	256	32	.	.	PUNCT
eurjchem-1844	257	1	to	to	PART
eurjchem-1844	257	2	explore	explore	VERB
eurjchem-1844	257	3	the	the	DET
eurjchem-1844	257	4	intra	intra	ADJ
eurjchem-1844	257	5	and	and	CCONJ
eurjchem-1844	257	6	inter	inter	ADJ
eurjchem-1844	257	7	-	-	ADJ
eurjchem-1844	257	8	molecular	molecular	ADJ
eurjchem-1844	257	9	interactions	interaction	NOUN
eurjchem-1844	257	10	,	,	PUNCT
eurjchem-1844	257	11	the	the	DET
eurjchem-1844	257	12	stabilization	stabilization	NOUN
eurjchem-1844	257	13	energies	energy	NOUN
eurjchem-1844	257	14	tmq	tmq	PROPN
eurjchem-1844	257	15	were	be	AUX
eurjchem-1844	257	16	calculated	calculate	VERB
eurjchem-1844	257	17	by	by	ADP
eurjchem-1844	257	18	using	use	VERB
eurjchem-1844	257	19	secondorder	secondorder	ADJ
eurjchem-1844	257	20	perturbation	perturbation	NOUN
eurjchem-1844	257	21	theory	theory	NOUN
eurjchem-1844	257	22	.	.	PUNCT
eurjchem-1844	258	1	for	for	ADP
eurjchem-1844	258	2	each	each	DET
eurjchem-1844	258	3	donor	donor	NOUN
eurjchem-1844	258	4	nbo	nbo	PROPN
eurjchem-1844	258	5	(	(	PUNCT
eurjchem-1844	258	6	i	i	NOUN
eurjchem-1844	258	7	)	)	PUNCT
eurjchem-1844	258	8	and	and	CCONJ
eurjchem-1844	258	9	acceptor	acceptor	PROPN
eurjchem-1844	258	10	nbo	nbo	PROPN
eurjchem-1844	258	11	(	(	PUNCT
eurjchem-1844	258	12	j	j	PROPN
eurjchem-1844	258	13	)	)	PUNCT
eurjchem-1844	258	14	,	,	PUNCT
eurjchem-1844	258	15	the	the	DET
eurjchem-1844	258	16	stabilization	stabilization	NOUN
eurjchem-1844	258	17	energy	energy	NOUN
eurjchem-1844	258	18	e(2	e(2	NOUN
eurjchem-1844	258	19	)	)	PUNCT
eurjchem-1844	258	20	associated	associate	VERB
eurjchem-1844	258	21	with	with	ADP
eurjchem-1844	258	22	electron	electron	NOUN
eurjchem-1844	258	23	delocalization	delocalization	NOUN
eurjchem-1844	258	24	between	between	ADP
eurjchem-1844	258	25	donor	donor	NOUN
eurjchem-1844	258	26	and	and	CCONJ
eurjchem-1844	258	27	acceptor	acceptor	NOUN
eurjchem-1844	258	28	is	be	AUX
eurjchem-1844	258	29	calculated	calculate	VERB
eurjchem-1844	258	30	as	as	ADP
eurjchem-1844	258	31	[	[	X
eurjchem-1844	258	32	56	56	NUM
eurjchem-1844	258	33	]	]	PUNCT
eurjchem-1844	258	34	.	.	PUNCT
eurjchem-1844	259	1	(	(	PUNCT
eurjchem-1844	259	2	)	)	PUNCT
eurjchem-1844	259	3	(	(	PUNCT
eurjchem-1844	259	4	)	)	SYM
eurjchem-1844	259	5	2	2	NUM
eurjchem-1844	259	6	2	2	NUM
eurjchem-1844	259	7	ij	ij	NOUN
eurjchem-1844	260	1	i	i	NOUN
eurjchem-1844	260	2	j	j	VERB
eurjchem-1844	261	1	i	i	PRON
eurjchem-1844	261	2	f	f	PROPN
eurjchem-1844	262	1	i	i	PROPN
eurjchem-1844	262	2	,	,	PUNCT
eurjchem-1844	262	3	j	j	PROPN
eurjchem-1844	262	4	e	e	PROPN
eurjchem-1844	262	5	e	e	NOUN
eurjchem-1844	262	6	q	q	PROPN
eurjchem-1844	262	7	e	e	X
eurjchem-1844	262	8	e	e	NOUN
eurjchem-1844	262	9	=	=	NOUN
eurjchem-1844	262	10	∆	∆	X
eurjchem-1844	262	11	=	=	SYM
eurjchem-1844	262	12	−	−	PROPN
eurjchem-1844	262	13	(	(	PUNCT
eurjchem-1844	262	14	4	4	NUM
eurjchem-1844	262	15	)	)	PUNCT
eurjchem-1844	262	16	where	where	SCONJ
eurjchem-1844	262	17	,	,	PUNCT
eurjchem-1844	262	18	qi	qi	PROPN
eurjchem-1844	262	19	→	→	SYM
eurjchem-1844	262	20	donor	donor	VERB
eurjchem-1844	262	21	orbital	orbital	ADJ
eurjchem-1844	262	22	occupancy	occupancy	NOUN
eurjchem-1844	262	23	,	,	PUNCT
eurjchem-1844	262	24	ei	ei	PROPN
eurjchem-1844	262	25	,	,	PUNCT
eurjchem-1844	262	26	ej	ej	X
eurjchem-1844	262	27	→	→	SYM
eurjchem-1844	262	28	diagonal	diagonal	ADJ
eurjchem-1844	262	29	elements	element	NOUN
eurjchem-1844	262	30	(	(	PUNCT
eurjchem-1844	262	31	orbital	orbital	ADJ
eurjchem-1844	262	32	energies	energy	NOUN
eurjchem-1844	262	33	)	)	PUNCT
eurjchem-1844	262	34	and	and	CCONJ
eurjchem-1844	262	35	f(i	f(i	PROPN
eurjchem-1844	262	36	,	,	PUNCT
eurjchem-1844	262	37	j	j	PROPN
eurjchem-1844	262	38	)	)	PUNCT
eurjchem-1844	262	39	→	→	ADP
eurjchem-1844	262	40	the	the	DET
eurjchem-1844	262	41	off	off	ADV
eurjchem-1844	262	42	-	-	PUNCT
eurjchem-1844	262	43	diagonal	diagonal	ADJ
eurjchem-1844	262	44	nbo	nbo	NOUN
eurjchem-1844	262	45	fock	fock	ADJ
eurjchem-1844	262	46	matrix	matrix	NOUN
eurjchem-1844	262	47	element	element	NOUN
eurjchem-1844	262	48	.	.	PUNCT
eurjchem-1844	263	1	the	the	DET
eurjchem-1844	263	2	complete	complete	ADJ
eurjchem-1844	263	3	nbo	nbo	NOUN
eurjchem-1844	263	4	analysis	analysis	NOUN
eurjchem-1844	263	5	and	and	CCONJ
eurjchem-1844	263	6	second	second	ADJ
eurjchem-1844	263	7	order	order	NOUN
eurjchem-1844	263	8	fock	fock	ADJ
eurjchem-1844	263	9	matrix	matrix	NOUN
eurjchem-1844	263	10	perturbation	perturbation	NOUN
eurjchem-1844	263	11	theory	theory	NOUN
eurjchem-1844	263	12	analysis	analysis	NOUN
eurjchem-1844	263	13	was	be	AUX
eurjchem-1844	263	14	carried	carry	VERB
eurjchem-1844	263	15	for	for	ADP
eurjchem-1844	263	16	the	the	DET
eurjchem-1844	263	17	title	title	NOUN
eurjchem-1844	263	18	molecule	molecule	NOUN
eurjchem-1844	263	19	under	under	ADP
eurjchem-1844	263	20	study	study	NOUN
eurjchem-1844	263	21	using	use	VERB
eurjchem-1844	263	22	b3lyp/6	b3lyp/6	PROPN
eurjchem-1844	263	23	-	-	X
eurjchem-1844	263	24	311++g(2d	311++g(2d	ADJ
eurjchem-1844	263	25	,	,	PUNCT
eurjchem-1844	263	26	p	p	NOUN
eurjchem-1844	263	27	)	)	PUNCT
eurjchem-1844	263	28	level	level	NOUN
eurjchem-1844	263	29	of	of	ADP
eurjchem-1844	263	30	theory	theory	NOUN
eurjchem-1844	263	31	.	.	PUNCT
eurjchem-1844	264	1	in	in	ADP
eurjchem-1844	264	2	nbo	nbo	PROPN
eurjchem-1844	264	3	analysis	analysis	NOUN
eurjchem-1844	264	4	,	,	PUNCT
eurjchem-1844	264	5	the	the	PRON
eurjchem-1844	264	6	greater	great	ADJ
eurjchem-1844	264	7	the	the	DET
eurjchem-1844	264	8	e(2	e(2	NOUN
eurjchem-1844	264	9	)	)	PUNCT
eurjchem-1844	264	10	(	(	PUNCT
eurjchem-1844	264	11	stabilization	stabilization	NOUN
eurjchem-1844	264	12	energy	energy	NOUN
eurjchem-1844	264	13	)	)	PUNCT
eurjchem-1844	264	14	value	value	NOUN
eurjchem-1844	264	15	,	,	PUNCT
eurjchem-1844	264	16	the	the	DET
eurjchem-1844	264	17	more	more	ADV
eurjchem-1844	264	18	exhaustive	exhaustive	ADJ
eurjchem-1844	264	19	is	be	AUX
eurjchem-1844	264	20	the	the	DET
eurjchem-1844	264	21	interacttion	interacttion	NOUN
eurjchem-1844	264	22	between	between	ADP
eurjchem-1844	264	23	electron	electron	NOUN
eurjchem-1844	264	24	-	-	PUNCT
eurjchem-1844	264	25	donors	donor	NOUN
eurjchem-1844	264	26	and	and	CCONJ
eurjchem-1844	264	27	electron	electron	NOUN
eurjchem-1844	264	28	-	-	PUNCT
eurjchem-1844	264	29	acceptors	acceptor	NOUN
eurjchem-1844	264	30	i.e.	i.e.	X
eurjchem-1844	264	31	the	the	DET
eurjchem-1844	264	32	more	more	ADV
eurjchem-1844	264	33	donating	donating	NOUN
eurjchem-1844	264	34	tendency	tendency	NOUN
eurjchem-1844	264	35	from	from	ADP
eurjchem-1844	264	36	electron	electron	NOUN
eurjchem-1844	264	37	donors	donor	NOUN
eurjchem-1844	264	38	to	to	PART
eurjchem-1844	264	39	electron	electron	VERB
eurjchem-1844	264	40	acceptors	acceptor	NOUN
eurjchem-1844	264	41	,	,	PUNCT
eurjchem-1844	264	42	and	and	CCONJ
eurjchem-1844	264	43	greater	great	ADJ
eurjchem-1844	264	44	the	the	DET
eurjchem-1844	264	45	extent	extent	NOUN
eurjchem-1844	264	46	of	of	ADP
eurjchem-1844	264	47	conjugation	conjugation	NOUN
eurjchem-1844	264	48	of	of	ADP
eurjchem-1844	264	49	the	the	DET
eurjchem-1844	264	50	whole	whole	ADJ
eurjchem-1844	264	51	system	system	NOUN
eurjchem-1844	264	52	.	.	PUNCT
eurjchem-1844	265	1	the	the	DET
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eurjchem-1844	286	34	electronic	electronic	ADJ
eurjchem-1844	286	35	point	point	NOUN
eurjchem-1844	286	36	of	of	ADP
eurjchem-1844	286	37	view	view	NOUN
eurjchem-1844	286	38	.	.	PUNCT
eurjchem-1844	287	1	several	several	ADJ
eurjchem-1844	287	2	other	other	ADJ
eurjchem-1844	287	3	types	type	NOUN
eurjchem-1844	287	4	of	of	ADP
eurjchem-1844	287	5	parameters	parameter	NOUN
eurjchem-1844	287	6	,	,	PUNCT
eurjchem-1844	287	7	such	such	ADJ
eurjchem-1844	287	8	as	as	ADP
eurjchem-1844	287	9	hybridization	hybridization	NOUN
eurjchem-1844	287	10	,	,	PUNCT
eurjchem-1844	287	11	directionality	directionality	NOUN
eurjchem-1844	287	12	and	and	CCONJ
eurjchem-1844	287	13	partial	partial	ADJ
eurjchem-1844	287	14	charges	charge	NOUN
eurjchem-1844	287	15	,	,	PUNCT
eurjchem-1844	287	16	can	can	AUX
eurjchem-1844	287	17	also	also	ADV
eurjchem-1844	287	18	be	be	AUX
eurjchem-1844	287	19	analysed	analyse	VERB
eurjchem-1844	287	20	from	from	ADP
eurjchem-1844	287	21	nbo	nbo	PROPN
eurjchem-1844	287	22	tool	tool	PROPN
eurjchem-1844	287	23	.	.	PUNCT
eurjchem-1844	288	1	the	the	DET
eurjchem-1844	288	2	possible	possible	ADJ
eurjchem-1844	288	3	intensive	intensive	ADJ
eurjchem-1844	288	4	interaction	interaction	NOUN
eurjchem-1844	288	5	among	among	ADP
eurjchem-1844	288	6	the	the	DET
eurjchem-1844	288	7	whole	whole	ADJ
eurjchem-1844	288	8	system	system	NOUN
eurjchem-1844	288	9	in	in	ADP
eurjchem-1844	288	10	title	title	NOUN
eurjchem-1844	288	11	compound	compound	NOUN
eurjchem-1844	288	12	,	,	PUNCT
eurjchem-1844	288	13	there	there	PRON
eurjchem-1844	288	14	is	be	VERB
eurjchem-1844	288	15	an	an	DET
eurjchem-1844	288	16	intermolecular	intermolecular	ADJ
eurjchem-1844	288	17	hyperconjugative	hyperconjugative	ADJ
eurjchem-1844	288	18	interaction	interaction	NOUN
eurjchem-1844	288	19	of	of	ADP
eurjchem-1844	288	20	n3	n3	NOUN
eurjchem-1844	288	21	-	-	PUNCT
eurjchem-1844	288	22	c30	c30	PROPN
eurjchem-1844	288	23	from	from	ADP
eurjchem-1844	288	24	cl1	cl1	NOUN
eurjchem-1844	288	25	of	of	ADP
eurjchem-1844	288	26	n(cl1	n(cl1	NOUN
eurjchem-1844	288	27	)	)	PUNCT
eurjchem-1844	288	28	→	→	SYM
eurjchem-1844	288	29	π*(n3c30	π*(n3c30	NOUN
eurjchem-1844	288	30	)	)	PUNCT
eurjchem-1844	288	31	which	which	PRON
eurjchem-1844	288	32	increases	increase	VERB
eurjchem-1844	288	33	the	the	DET
eurjchem-1844	288	34	electron	electron	NOUN
eurjchem-1844	288	35	density	density	NOUN
eurjchem-1844	288	36	(	(	PUNCT
eurjchem-1844	288	37	0.36900	0.36900	NUM
eurjchem-1844	288	38	e	e	NOUN
eurjchem-1844	288	39	)	)	PUNCT
eurjchem-1844	288	40	and	and	CCONJ
eurjchem-1844	288	41	weakens	weaken	VERB
eurjchem-1844	288	42	the	the	DET
eurjchem-1844	288	43	respective	respective	ADJ
eurjchem-1844	288	44	bonds	bond	NOUN
eurjchem-1844	288	45	n3	n3	VERB
eurjchem-1844	288	46	-	-	PUNCT
eurjchem-1844	288	47	c30	c30	PROPN
eurjchem-1844	288	48	leading	lead	VERB
eurjchem-1844	288	49	to	to	ADP
eurjchem-1844	288	50	stabilization	stabilization	NOUN
eurjchem-1844	288	51	of	of	ADP
eurjchem-1844	288	52	14.45	14.45	NUM
eurjchem-1844	288	53	kj	kj	PROPN
eurjchem-1844	288	54	/	/	SYM
eurjchem-1844	288	55	mol	mol	PROPN
eurjchem-1844	288	56	.	.	PUNCT
eurjchem-1844	289	1	also	also	ADV
eurjchem-1844	289	2	,	,	PUNCT
eurjchem-1844	289	3	there	there	PRON
eurjchem-1844	289	4	occurs	occur	VERB
eurjchem-1844	289	5	predominant	predominant	ADJ
eurjchem-1844	289	6	intermolecular	intermolecular	ADJ
eurjchem-1844	289	7	hyper	hyper	ADJ
eurjchem-1844	289	8	-	-	ADJ
eurjchem-1844	289	9	conjugative	conjugative	ADJ
eurjchem-1844	289	10	interaction	interaction	NOUN
eurjchem-1844	289	11	of	of	ADP
eurjchem-1844	289	12	c11	c11	NOUN
eurjchem-1844	289	13	-	-	PUNCT
eurjchem-1844	289	14	c12	c12	NOUN
eurjchem-1844	289	15	from	from	ADP
eurjchem-1844	289	16	o2	o2	PROPN
eurjchem-1844	289	17	of	of	ADP
eurjchem-1844	289	18	π(o2	π(o2	NOUN
eurjchem-1844	289	19	)	)	PUNCT
eurjchem-1844	289	20	→	→	SYM
eurjchem-1844	289	21	π*(c11	π*(c11	PROPN
eurjchem-1844	289	22	-	-	PUNCT
eurjchem-1844	289	23	c12	c12	PROPN
eurjchem-1844	289	24	)	)	PUNCT
eurjchem-1844	289	25	which	which	PRON
eurjchem-1844	289	26	increases	increase	VERB
eurjchem-1844	289	27	the	the	DET
eurjchem-1844	289	28	electron	electron	NOUN
eurjchem-1844	289	29	density	density	NOUN
eurjchem-1844	289	30	(	(	PUNCT
eurjchem-1844	289	31	0.32263	0.32263	NUM
eurjchem-1844	289	32	e	e	NOUN
eurjchem-1844	289	33	)	)	PUNCT
eurjchem-1844	289	34	that	that	PRON
eurjchem-1844	289	35	weakens	weaken	VERB
eurjchem-1844	289	36	the	the	DET
eurjchem-1844	289	37	respective	respective	ADJ
eurjchem-1844	289	38	bonds	bond	NOUN
eurjchem-1844	289	39	c11	c11	NOUN
eurjchem-1844	289	40	-	-	PUNCT
eurjchem-1844	289	41	c12	c12	NOUN
eurjchem-1844	289	42	leading	lead	VERB
eurjchem-1844	289	43	to	to	ADP
eurjchem-1844	289	44	stabilization	stabilization	NOUN
eurjchem-1844	289	45	of	of	ADP
eurjchem-1844	289	46	32.71	32.71	NUM
eurjchem-1844	289	47	kj	kj	PROPN
eurjchem-1844	289	48	/	/	SYM
eurjchem-1844	289	49	mol	mol	PROPN
eurjchem-1844	289	50	.	.	PUNCT
eurjchem-1844	290	1	there	there	PRON
eurjchem-1844	290	2	occurs	occur	VERB
eurjchem-1844	290	3	an	an	DET
eurjchem-1844	290	4	intermolecular	intermolecular	ADJ
eurjchem-1844	290	5	hyper	hyper	ADJ
eurjchem-1844	290	6	-	-	ADJ
eurjchem-1844	290	7	conjugative	conjugative	ADJ
eurjchem-1844	290	8	interaction	interaction	NOUN
eurjchem-1844	290	9	of	of	ADP
eurjchem-1844	290	10	c17	c17	NOUN
eurjchem-1844	290	11	-	-	PUNCT
eurjchem-1844	290	12	c30	c30	PROPN
eurjchem-1844	290	13	with	with	ADP
eurjchem-1844	290	14	the	the	DET
eurjchem-1844	290	15	electron	electron	NOUN
eurjchem-1844	290	16	density	density	NOUN
eurjchem-1844	290	17	(	(	PUNCT
eurjchem-1844	290	18	0.04824	0.04824	NUM
eurjchem-1844	290	19	e	e	NOUN
eurjchem-1844	290	20	)	)	PUNCT
eurjchem-1844	290	21	from	from	ADP
eurjchem-1844	290	22	n3	n3	NOUN
eurjchem-1844	290	23	of	of	ADP
eurjchem-1844	290	24	σ(n3	σ(n3	NOUN
eurjchem-1844	290	25	)	)	PUNCT
eurjchem-1844	290	26	→	→	SYM
eurjchem-1844	290	27	σ*(c17c30	σ*(c17c30	X
eurjchem-1844	290	28	)	)	PUNCT
eurjchem-1844	290	29	results	result	NOUN
eurjchem-1844	290	30	in	in	ADP
eurjchem-1844	290	31	to	to	ADP
eurjchem-1844	290	32	weakening	weaken	VERB
eurjchem-1844	290	33	the	the	DET
eurjchem-1844	290	34	respective	respective	ADJ
eurjchem-1844	290	35	bonds	bond	NOUN
eurjchem-1844	290	36	c17	c17	NOUN
eurjchem-1844	290	37	-	-	PUNCT
eurjchem-1844	290	38	c30	c30	PROPN
eurjchem-1844	290	39	and	and	CCONJ
eurjchem-1844	290	40	leads	lead	VERB
eurjchem-1844	290	41	to	to	ADP
eurjchem-1844	290	42	stabilization	stabilization	NOUN
eurjchem-1844	290	43	of	of	ADP
eurjchem-1844	290	44	11.76	11.76	NUM
eurjchem-1844	290	45	kj	kj	PROPN
eurjchem-1844	290	46	/	/	SYM
eurjchem-1844	290	47	mol	mol	PROPN
eurjchem-1844	290	48	.	.	PUNCT
eurjchem-1844	291	1	these	these	DET
eurjchem-1844	291	2	probable	probable	ADJ
eurjchem-1844	291	3	observed	observed	ADJ
eurjchem-1844	291	4	interactions	interaction	NOUN
eurjchem-1844	291	5	occur	occur	VERB
eurjchem-1844	291	6	as	as	ADP
eurjchem-1844	291	7	an	an	DET
eurjchem-1844	291	8	increase	increase	NOUN
eurjchem-1844	291	9	in	in	ADP
eurjchem-1844	291	10	electron	electron	NOUN
eurjchem-1844	291	11	density	density	NOUN
eurjchem-1844	291	12	in	in	ADP
eurjchem-1844	291	13	the	the	DET
eurjchem-1844	291	14	c	c	PROPN
eurjchem-1844	291	15	-	-	PUNCT
eurjchem-1844	291	16	c	c	NOUN
eurjchem-1844	291	17	anti	anti	ADJ
eurjchem-1844	291	18	-	-	ADJ
eurjchem-1844	291	19	bonding	bonding	ADJ
eurjchem-1844	291	20	orbital	orbital	NOUN
eurjchem-1844	291	21	that	that	PRON
eurjchem-1844	291	22	weakens	weaken	VERB
eurjchem-1844	291	23	the	the	DET
eurjchem-1844	291	24	respective	respective	ADJ
eurjchem-1844	291	25	bonds	bond	NOUN
eurjchem-1844	291	26	.	.	PUNCT
eurjchem-1844	292	1	in	in	ADP
eurjchem-1844	292	2	addition	addition	NOUN
eurjchem-1844	292	3	another	another	DET
eurjchem-1844	292	4	kind	kind	NOUN
eurjchem-1844	292	5	of	of	ADP
eurjchem-1844	292	6	hyper	hyper	ADJ
eurjchem-1844	292	7	-	-	ADJ
eurjchem-1844	292	8	conjugative	conjugative	ADJ
eurjchem-1844	292	9	interaction	interaction	NOUN
eurjchem-1844	292	10	of	of	ADP
eurjchem-1844	292	11	n5	n5	PROPN
eurjchem-1844	292	12	-	-	PUNCT
eurjchem-1844	292	13	c22	c22	NOUN
eurjchem-1844	292	14	from	from	ADP
eurjchem-1844	292	15	o4	o4	PROPN
eurjchem-1844	292	16	of	of	ADP
eurjchem-1844	292	17	π(o4	π(o4	NOUN
eurjchem-1844	292	18	)	)	PUNCT
eurjchem-1844	292	19	→	→	SYM
eurjchem-1844	292	20	σ*(n5	σ*(n5	NOUN
eurjchem-1844	292	21	–	–	PUNCT
eurjchem-1844	292	22	c22	c22	NOUN
eurjchem-1844	292	23	)	)	PUNCT
eurjchem-1844	292	24	which	which	PRON
eurjchem-1844	292	25	increases	increase	VERB
eurjchem-1844	292	26	the	the	DET
eurjchem-1844	292	27	electron	electron	NOUN
eurjchem-1844	292	28	density	density	NOUN
eurjchem-1844	292	29	(	(	PUNCT
eurjchem-1844	292	30	0.09490e	0.09490e	NUM
eurjchem-1844	292	31	)	)	PUNCT
eurjchem-1844	292	32	that	that	PRON
eurjchem-1844	292	33	weakens	weaken	VERB
eurjchem-1844	292	34	the	the	DET
eurjchem-1844	292	35	respective	respective	ADJ
eurjchem-1844	292	36	bonds	bond	NOUN
eurjchem-1844	292	37	n5	n5	PROPN
eurjchem-1844	292	38	-	-	PUNCT
eurjchem-1844	292	39	c22	c22	NOUN
eurjchem-1844	292	40	leading	lead	VERB
eurjchem-1844	292	41	to	to	ADP
eurjchem-1844	292	42	stabilization	stabilization	NOUN
eurjchem-1844	292	43	of	of	ADP
eurjchem-1844	292	44	26.76	26.76	NUM
eurjchem-1844	292	45	kj	kj	PROPN
eurjchem-1844	292	46	/	/	SYM
eurjchem-1844	292	47	mol	mol	PROPN
eurjchem-1844	292	48	and	and	CCONJ
eurjchem-1844	292	49	a	a	DET
eurjchem-1844	292	50	hyper	hyper	ADJ
eurjchem-1844	292	51	-	-	ADJ
eurjchem-1844	292	52	conjugative	conjugative	ADJ
eurjchem-1844	292	53	interaction	interaction	NOUN
eurjchem-1844	292	54	of	of	ADP
eurjchem-1844	292	55	o4	o4	PROPN
eurjchem-1844	292	56	-	-	PUNCT
eurjchem-1844	292	57	c22	c22	NOUN
eurjchem-1844	292	58	with	with	ADP
eurjchem-1844	292	59	stabilization	stabilization	NOUN
eurjchem-1844	292	60	energy	energy	NOUN
eurjchem-1844	292	61	of	of	ADP
eurjchem-1844	292	62	29.65	29.65	NUM
eurjchem-1844	292	63	kj	kj	PROPN
eurjchem-1844	292	64	/	/	SYM
eurjchem-1844	292	65	mol	mol	PROPN
eurjchem-1844	292	66	occurs	occur	VERB
eurjchem-1844	292	67	from	from	ADP
eurjchem-1844	292	68	n5	n5	PROPN
eurjchem-1844	292	69	of	of	ADP
eurjchem-1844	292	70	σ(n5	σ(n5	NOUN
eurjchem-1844	292	71	)	)	PUNCT
eurjchem-1844	292	72	→	→	SYM
eurjchem-1844	292	73	σ*(o4	σ*(o4	PROPN
eurjchem-1844	292	74	-	-	PUNCT
eurjchem-1844	292	75	c22	c22	NOUN
eurjchem-1844	292	76	)	)	PUNCT
eurjchem-1844	292	77	which	which	PRON
eurjchem-1844	292	78	increases	increase	VERB
eurjchem-1844	292	79	the	the	DET
eurjchem-1844	292	80	electron	electron	NOUN
eurjchem-1844	292	81	density	density	NOUN
eurjchem-1844	292	82	(	(	PUNCT
eurjchem-1844	292	83	0.34442	0.34442	NUM
eurjchem-1844	292	84	e	e	NOUN
eurjchem-1844	292	85	)	)	PUNCT
eurjchem-1844	292	86	that	that	PRON
eurjchem-1844	292	87	weakens	weaken	VERB
eurjchem-1844	292	88	the	the	DET
eurjchem-1844	292	89	respective	respective	ADJ
eurjchem-1844	292	90	bonds	bond	NOUN
eurjchem-1844	292	91	o4	o4	PROPN
eurjchem-1844	292	92	-	-	PUNCT
eurjchem-1844	292	93	c22	c22	NOUN
eurjchem-1844	292	94	.	.	PUNCT
eurjchem-1844	293	1	moreover	moreover	ADV
eurjchem-1844	293	2	,	,	PUNCT
eurjchem-1844	293	3	there	there	PRON
eurjchem-1844	293	4	is	be	VERB
eurjchem-1844	293	5	also	also	ADV
eurjchem-1844	293	6	intermolecular	intermolecular	ADJ
eurjchem-1844	293	7	hyper	hyper	ADJ
eurjchem-1844	293	8	-	-	ADJ
eurjchem-1844	293	9	conjugative	conjugative	ADJ
eurjchem-1844	293	10	interaction	interaction	NOUN
eurjchem-1844	293	11	of	of	ADP
eurjchem-1844	293	12	n5	n5	PROPN
eurjchem-1844	293	13	-	-	PUNCT
eurjchem-1844	293	14	c22	c22	NOUN
eurjchem-1844	293	15	from	from	ADP
eurjchem-1844	293	16	n6	n6	PROPN
eurjchem-1844	293	17	of	of	ADP
eurjchem-1844	293	18	σ(n6	σ(n6	NOUN
eurjchem-1844	293	19	)	)	PUNCT
eurjchem-1844	293	20	→	→	SYM
eurjchem-1844	293	21	σ*(n5	σ*(n5	NOUN
eurjchem-1844	293	22	-	-	PUNCT
eurjchem-1844	293	23	c22	c22	NOUN
eurjchem-1844	293	24	)	)	PUNCT
eurjchem-1844	293	25	which	which	PRON
eurjchem-1844	293	26	increases	increase	VERB
eurjchem-1844	293	27	the	the	DET
eurjchem-1844	293	28	electron	electron	NOUN
eurjchem-1844	293	29	density	density	NOUN
eurjchem-1844	293	30	(	(	PUNCT
eurjchem-1844	293	31	0.09490	0.09490	NUM
eurjchem-1844	293	32	e	e	NOUN
eurjchem-1844	293	33	)	)	PUNCT
eurjchem-1844	293	34	that	that	PRON
eurjchem-1844	293	35	weakens	weaken	VERB
eurjchem-1844	293	36	the	the	DET
eurjchem-1844	293	37	respective	respective	ADJ
eurjchem-1844	293	38	bonds	bond	NOUN
eurjchem-1844	293	39	n5	n5	PROPN
eurjchem-1844	293	40	–	–	PUNCT
eurjchem-1844	293	41	c22	c22	NOUN
eurjchem-1844	293	42	leading	lead	VERB
eurjchem-1844	293	43	to	to	ADP
eurjchem-1844	293	44	stabilization	stabilization	NOUN
eurjchem-1844	293	45	of	of	ADP
eurjchem-1844	293	46	3.5	3.5	NUM
eurjchem-1844	293	47	kj	kj	PROPN
eurjchem-1844	293	48	/	/	SYM
eurjchem-1844	293	49	mol	mol	PROPN
eurjchem-1844	293	50	.	.	PUNCT
eurjchem-1844	294	1	also	also	ADV
eurjchem-1844	294	2	,	,	PUNCT
eurjchem-1844	294	3	there	there	PRON
eurjchem-1844	294	4	occurs	occur	VERB
eurjchem-1844	294	5	an	an	DET
eurjchem-1844	294	6	intermolecular	intermolecular	ADJ
eurjchem-1844	294	7	hyper	hyper	ADJ
eurjchem-1844	294	8	-	-	ADJ
eurjchem-1844	294	9	conjugative	conjugative	ADJ
eurjchem-1844	294	10	interaction	interaction	NOUN
eurjchem-1844	294	11	of	of	ADP
eurjchem-1844	294	12	o4	o4	PROPN
eurjchem-1844	294	13	-	-	PUNCT
eurjchem-1844	294	14	c22	c22	NOUN
eurjchem-1844	294	15	from	from	ADP
eurjchem-1844	294	16	σ(n21	σ(n21	NOUN
eurjchem-1844	294	17	)	)	PUNCT
eurjchem-1844	294	18	→	→	PUNCT
eurjchem-1844	294	19	σ*(o4	σ*(o4	PROPN
eurjchem-1844	294	20	-	-	PUNCT
eurjchem-1844	294	21	c22	c22	NOUN
eurjchem-1844	294	22	)	)	PUNCT
eurjchem-1844	294	23	which	which	PRON
eurjchem-1844	294	24	increases	increase	VERB
eurjchem-1844	294	25	the	the	DET
eurjchem-1844	294	26	electron	electron	NOUN
eurjchem-1844	294	27	density	density	NOUN
eurjchem-1844	294	28	(	(	PUNCT
eurjchem-1844	294	29	0.34442	0.34442	NUM
eurjchem-1844	294	30	e	e	NOUN
eurjchem-1844	294	31	)	)	PUNCT
eurjchem-1844	294	32	that	that	PRON
eurjchem-1844	294	33	weakens	weaken	VERB
eurjchem-1844	294	34	the	the	DET
eurjchem-1844	294	35	respective	respective	ADJ
eurjchem-1844	294	36	bonds	bond	NOUN
eurjchem-1844	294	37	o4	o4	PROPN
eurjchem-1844	294	38	-	-	PUNCT
eurjchem-1844	294	39	c22	c22	NOUN
eurjchem-1844	294	40	leading	lead	VERB
eurjchem-1844	294	41	to	to	ADP
eurjchem-1844	294	42	stabilization	stabilization	NOUN
eurjchem-1844	294	43	of	of	ADP
eurjchem-1844	294	44	26.6	26.6	NUM
eurjchem-1844	294	45	kj	kj	PROPN
eurjchem-1844	294	46	/	/	SYM
eurjchem-1844	294	47	mol	mol	PROPN
eurjchem-1844	294	48	.	.	PUNCT
eurjchem-1844	295	1	the	the	DET
eurjchem-1844	295	2	successful	successful	ADJ
eurjchem-1844	295	3	approach	approach	NOUN
eurjchem-1844	295	4	of	of	ADP
eurjchem-1844	295	5	second	second	ADJ
eurjchem-1844	295	6	-	-	PUNCT
eurjchem-1844	295	7	order	order	NOUN
eurjchem-1844	295	8	perturbation	perturbation	NOUN
eurjchem-1844	295	9	theory	theory	NOUN
eurjchem-1844	295	10	to	to	PART
eurjchem-1844	295	11	predict	predict	VERB
eurjchem-1844	295	12	the	the	DET
eurjchem-1844	295	13	hyperconjugative	hyperconjugative	ADJ
eurjchem-1844	295	14	interaction	interaction	NOUN
eurjchem-1844	295	15	energy	energy	NOUN
eurjchem-1844	295	16	is	be	AUX
eurjchem-1844	295	17	adopted	adopt	VERB
eurjchem-1844	295	18	.	.	PUNCT
eurjchem-1844	296	1	electron	electron	NOUN
eurjchem-1844	296	2	density	density	NOUN
eurjchem-1844	296	3	delocalization	delocalization	NOUN
eurjchem-1844	296	4	between	between	ADP
eurjchem-1844	296	5	the	the	DET
eurjchem-1844	296	6	occupied	occupy	VERB
eurjchem-1844	296	7	lewis	lewis	PROPN
eurjchem-1844	296	8	type	type	NOUN
eurjchem-1844	296	9	(	(	PUNCT
eurjchem-1844	296	10	bond	bond	NOUN
eurjchem-1844	296	11	or	or	CCONJ
eurjchem-1844	296	12	lone	lone	ADJ
eurjchem-1844	296	13	pair	pair	NOUN
eurjchem-1844	296	14	)	)	PUNCT
eurjchem-1844	296	15	nbo	nbo	PROPN
eurjchem-1844	296	16	orbital	orbital	NOUN
eurjchem-1844	296	17	and	and	CCONJ
eurjchem-1844	296	18	formally	formally	ADV
eurjchem-1844	296	19	unoccupied	unoccupied	ADJ
eurjchem-1844	296	20	(	(	PUNCT
eurjchem-1844	296	21	anti	anti	ADJ
eurjchem-1844	296	22	bond	bond	NOUN
eurjchem-1844	296	23	or	or	CCONJ
eurjchem-1844	296	24	rydberg	rydberg	PROPN
eurjchem-1844	296	25	)	)	PUNCT
eurjchem-1844	296	26	non	non	PROPN
eurjchem-1844	296	27	-	-	PROPN
eurjchem-1844	296	28	lewis	lewis	ADJ
eurjchem-1844	296	29	nbo	nbo	PROPN
eurjchem-1844	296	30	orbital	orbital	ADJ
eurjchem-1844	296	31	corresponds	correspond	NOUN
eurjchem-1844	296	32	to	to	ADP
eurjchem-1844	296	33	a	a	DET
eurjchem-1844	296	34	stabilizing	stabilize	VERB
eurjchem-1844	296	35	donor	donor	NOUN
eurjchem-1844	296	36	-	-	PUNCT
eurjchem-1844	296	37	acceptor	acceptor	NOUN
eurjchem-1844	296	38	interaction	interaction	NOUN
eurjchem-1844	296	39	.	.	PUNCT
eurjchem-1844	297	1	the	the	DET
eurjchem-1844	297	2	nbo	nbo	PROPN
eurjchem-1844	297	3	analysis	analysis	NOUN
eurjchem-1844	297	4	also	also	ADV
eurjchem-1844	297	5	describes	describe	VERB
eurjchem-1844	297	6	the	the	DET
eurjchem-1844	297	7	bonding	bonding	NOUN
eurjchem-1844	297	8	in	in	ADP
eurjchem-1844	297	9	terms	term	NOUN
eurjchem-1844	297	10	of	of	ADP
eurjchem-1844	297	11	the	the	DET
eurjchem-1844	297	12	natural	natural	ADJ
eurjchem-1844	297	13	hybrid	hybrid	ADJ
eurjchem-1844	297	14	orbital	orbital	NOUN
eurjchem-1844	297	15	which	which	PRON
eurjchem-1844	297	16	occupy	occupy	VERB
eurjchem-1844	297	17	a	a	DET
eurjchem-1844	297	18	higher	high	ADJ
eurjchem-1844	297	19	energy	energy	NOUN
eurjchem-1844	297	20	orbital	orbital	ADJ
eurjchem-1844	297	21	n3cl1	n3cl1	NOUN
eurjchem-1844	297	22	(	(	PUNCT
eurjchem-1844	297	23	-0.33084	-0.33084	PROPN
eurjchem-1844	297	24	a.u	a.u	PROPN
eurjchem-1844	297	25	.	.	PROPN
eurjchem-1844	297	26	)	)	PUNCT
eurjchem-1844	297	27	with	with	ADP
eurjchem-1844	297	28	considerable	considerable	ADJ
eurjchem-1844	297	29	p	p	NOUN
eurjchem-1844	297	30	-	-	PUNCT
eurjchem-1844	297	31	character	character	NOUN
eurjchem-1844	297	32	(	(	PUNCT
eurjchem-1844	297	33	100.0	100.0	NUM
eurjchem-1844	297	34	%	%	NOUN
eurjchem-1844	297	35	)	)	PUNCT
eurjchem-1844	297	36	and	and	CCONJ
eurjchem-1844	297	37	low	low	ADJ
eurjchem-1844	297	38	occupation	occupation	NOUN
eurjchem-1844	297	39	number	number	NOUN
eurjchem-1844	297	40	(	(	PUNCT
eurjchem-1844	297	41	1.92327	1.92327	NUM
eurjchem-1844	297	42	)	)	PUNCT
eurjchem-1844	297	43	and	and	CCONJ
eurjchem-1844	297	44	the	the	DET
eurjchem-1844	297	45	other	other	ADJ
eurjchem-1844	297	46	n1(cl1	n1(cl1	PROPN
eurjchem-1844	297	47	)	)	PUNCT
eurjchem-1844	297	48	occupy	occupy	VERB
eurjchem-1844	297	49	a	a	DET
eurjchem-1844	297	50	lower	low	ADJ
eurjchem-1844	297	51	energy	energy	NOUN
eurjchem-1844	297	52	orbital	orbital	NOUN
eurjchem-1844	297	53	(	(	PUNCT
eurjchem-1844	297	54	-0.93632	-0.93632	NOUN
eurjchem-1844	297	55	a.u	a.u	PROPN
eurjchem-1844	297	56	.	.	PROPN
eurjchem-1844	297	57	)	)	PUNCT
eurjchem-1844	297	58	with	with	ADP
eurjchem-1844	297	59	pcharacter	pcharacter	NOUN
eurjchem-1844	297	60	(	(	PUNCT
eurjchem-1844	297	61	16.83	16.83	NUM
eurjchem-1844	297	62	%	%	NOUN
eurjchem-1844	297	63	)	)	PUNCT
eurjchem-1844	297	64	and	and	CCONJ
eurjchem-1844	297	65	high	high	ADJ
eurjchem-1844	297	66	occupation	occupation	NOUN
eurjchem-1844	297	67	number	number	NOUN
eurjchem-1844	297	68	(	(	PUNCT
eurjchem-1844	297	69	1.99365	1.99365	NUM
eurjchem-1844	297	70	)	)	PUNCT
eurjchem-1844	297	71	.	.	PUNCT
eurjchem-1844	298	1	the	the	DET
eurjchem-1844	298	2	nbo	nbo	PROPN
eurjchem-1844	298	3	analysis	analysis	NOUN
eurjchem-1844	298	4	also	also	ADV
eurjchem-1844	298	5	describes	describe	VERB
eurjchem-1844	298	6	the	the	DET
eurjchem-1844	298	7	bonding	bonding	NOUN
eurjchem-1844	298	8	in	in	ADP
eurjchem-1844	298	9	terms	term	NOUN
eurjchem-1844	298	10	of	of	ADP
eurjchem-1844	298	11	the	the	DET
eurjchem-1844	298	12	natural	natural	ADJ
eurjchem-1844	298	13	hybrid	hybrid	ADJ
eurjchem-1844	298	14	orbital	orbital	ADJ
eurjchem-1844	298	15	n2(o2	n2(o2	NUM
eurjchem-1844	298	16	)	)	PUNCT
eurjchem-1844	298	17	,	,	PUNCT
eurjchem-1844	298	18	which	which	PRON
eurjchem-1844	298	19	occupy	occupy	VERB
eurjchem-1844	298	20	a	a	DET
eurjchem-1844	298	21	higher	high	ADJ
eurjchem-1844	298	22	energy	energy	NOUN
eurjchem-1844	298	23	orbital	orbital	NOUN
eurjchem-1844	298	24	(	(	PUNCT
eurjchem-1844	298	25	-0.33302	-0.33302	PROPN
eurjchem-1844	298	26	a.u	a.u	PROPN
eurjchem-1844	298	27	.	.	PROPN
eurjchem-1844	298	28	)	)	PUNCT
eurjchem-1844	298	29	with	with	ADP
eurjchem-1844	298	30	considerable	considerable	ADJ
eurjchem-1844	298	31	p	p	NOUN
eurjchem-1844	298	32	-	-	PUNCT
eurjchem-1844	298	33	character	character	NOUN
eurjchem-1844	298	34	(	(	PUNCT
eurjchem-1844	298	35	100.0	100.0	NUM
eurjchem-1844	298	36	%	%	NOUN
eurjchem-1844	298	37	)	)	PUNCT
eurjchem-1844	298	38	and	and	CCONJ
eurjchem-1844	298	39	high	high	ADJ
eurjchem-1844	298	40	occupation	occupation	NOUN
eurjchem-1844	298	41	number	number	NOUN
eurjchem-1844	298	42	(	(	PUNCT
eurjchem-1844	298	43	1.83506	1.83506	NUM
eurjchem-1844	298	44	)	)	PUNCT
eurjchem-1844	298	45	.	.	PUNCT
eurjchem-1844	299	1	the	the	DET
eurjchem-1844	299	2	nbo	nbo	PROPN
eurjchem-1844	299	3	analysis	analysis	NOUN
eurjchem-1844	299	4	also	also	ADV
eurjchem-1844	299	5	describes	describe	VERB
eurjchem-1844	299	6	the	the	DET
eurjchem-1844	299	7	bonding	bonding	NOUN
eurjchem-1844	299	8	in	in	ADP
eurjchem-1844	299	9	terms	term	NOUN
eurjchem-1844	299	10	of	of	ADP
eurjchem-1844	299	11	the	the	DET
eurjchem-1844	299	12	natural	natural	ADJ
eurjchem-1844	299	13	hybrid	hybrid	ADJ
eurjchem-1844	299	14	orbital	orbital	ADJ
eurjchem-1844	299	15	n2(o4	n2(o4	NOUN
eurjchem-1844	299	16	)	)	PUNCT
eurjchem-1844	299	17	,	,	PUNCT
eurjchem-1844	299	18	which	which	PRON
eurjchem-1844	299	19	occupy	occupy	VERB
eurjchem-1844	299	20	a	a	DET
eurjchem-1844	299	21	higher	high	ADJ
eurjchem-1844	299	22	energy	energy	NOUN
eurjchem-1844	299	23	orbital	orbital	NOUN
eurjchem-1844	299	24	(	(	PUNCT
eurjchem-1844	299	25	-0.26529	-0.26529	NOUN
eurjchem-1844	299	26	a.u	a.u	PROPN
eurjchem-1844	299	27	.	.	PROPN
eurjchem-1844	299	28	)	)	PUNCT
eurjchem-1844	299	29	with	with	ADP
eurjchem-1844	299	30	considerable	considerable	ADJ
eurjchem-1844	299	31	p	p	NOUN
eurjchem-1844	299	32	-	-	PUNCT
eurjchem-1844	299	33	character	character	NOUN
eurjchem-1844	299	34	(	(	PUNCT
eurjchem-1844	299	35	100.0	100.0	NUM
eurjchem-1844	299	36	%	%	NOUN
eurjchem-1844	299	37	)	)	PUNCT
eurjchem-1844	299	38	and	and	CCONJ
eurjchem-1844	299	39	high	high	ADJ
eurjchem-1844	299	40	occupation	occupation	NOUN
eurjchem-1844	299	41	number	number	NOUN
eurjchem-1844	299	42	(	(	PUNCT
eurjchem-1844	299	43	1.83581	1.83581	NUM
eurjchem-1844	299	44	)	)	PUNCT
eurjchem-1844	299	45	.	.	PUNCT
eurjchem-1844	300	1	n1n5	n1n5	NUM
eurjchem-1844	300	2	which	which	PRON
eurjchem-1844	300	3	occupy	occupy	VERB
eurjchem-1844	300	4	a	a	DET
eurjchem-1844	300	5	higher	high	ADJ
eurjchem-1844	300	6	energy	energy	NOUN
eurjchem-1844	300	7	orbital	orbital	NOUN
eurjchem-1844	300	8	(	(	PUNCT
eurjchem-1844	300	9	-0.28207	-0.28207	PROPN
eurjchem-1844	300	10	a.u	a.u	PROPN
eurjchem-1844	300	11	.	.	PUNCT
eurjchem-1844	300	12	)	)	PUNCT
eurjchem-1844	300	13	with	with	ADP
eurjchem-1844	300	14	considerable	considerable	ADJ
eurjchem-1844	300	15	p	p	NOUN
eurjchem-1844	300	16	-	-	PUNCT
eurjchem-1844	300	17	character	character	NOUN
eurjchem-1844	300	18	(	(	PUNCT
eurjchem-1844	300	19	100.0	100.0	NUM
eurjchem-1844	300	20	%	%	NOUN
eurjchem-1844	300	21	)	)	PUNCT
eurjchem-1844	300	22	and	and	CCONJ
eurjchem-1844	300	23	high	high	ADJ
eurjchem-1844	300	24	occupation	occupation	NOUN
eurjchem-1844	300	25	number	number	NOUN
eurjchem-1844	300	26	(	(	PUNCT
eurjchem-1844	300	27	1.60231	1.60231	NUM
eurjchem-1844	300	28	)	)	PUNCT
eurjchem-1844	300	29	.	.	PUNCT
eurjchem-1844	301	1	n1n21	n1n21	PROPN
eurjchem-1844	301	2	which	which	PRON
eurjchem-1844	301	3	occupy	occupy	VERB
eurjchem-1844	301	4	a	a	DET
eurjchem-1844	301	5	higher	high	ADJ
eurjchem-1844	301	6	energy	energy	NOUN
eurjchem-1844	301	7	orbital	orbital	NOUN
eurjchem-1844	301	8	(	(	PUNCT
eurjchem-1844	301	9	-0.28672	-0.28672	NOUN
eurjchem-1844	301	10	a.u	a.u	PROPN
eurjchem-1844	301	11	.	.	PROPN
eurjchem-1844	301	12	)	)	PUNCT
eurjchem-1844	301	13	2019	2019	NUM
eurjchem-1844	301	14	–	–	PUNCT
eurjchem-1844	301	15	european	european	ADJ
eurjchem-1844	301	16	journal	journal	NOUN
eurjchem-1844	301	17	of	of	ADP
eurjchem-1844	301	18	chemistry	chemistry	NOUN
eurjchem-1844	301	19	–	–	PUNCT
eurjchem-1844	301	20	cc	cc	NOUN
eurjchem-1844	301	21	by	by	ADP
eurjchem-1844	301	22	nc	nc	PROPN
eurjchem-1844	301	23	–	–	PUNCT
eurjchem-1844	301	24	doi	doi	NOUN
eurjchem-1844	301	25	:	:	PUNCT
eurjchem-1844	301	26	10.5155	10.5155	NUM
eurjchem-1844	301	27	/	/	SYM
eurjchem-1844	301	28	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	301	29	-	-	PUNCT
eurjchem-1844	301	30	294.1844	294.1844	NUM
eurjchem-1844	301	31	292	292	NUM
eurjchem-1844	301	32	somagond	somagond	NOUN
eurjchem-1844	301	33	et	et	PROPN
eurjchem-1844	301	34	al	al	PROPN
eurjchem-1844	301	35	.	.	PUNCT
eurjchem-1844	301	36	/	/	SYM
eurjchem-1844	301	37	european	european	PROPN
eurjchem-1844	301	38	journal	journal	PROPN
eurjchem-1844	301	39	of	of	ADP
eurjchem-1844	301	40	chemistry	chemistry	NOUN
eurjchem-1844	301	41	10	10	NUM
eurjchem-1844	301	42	(	(	PUNCT
eurjchem-1844	301	43	4	4	NUM
eurjchem-1844	301	44	)	)	PUNCT
eurjchem-1844	301	45	(	(	PUNCT
eurjchem-1844	301	46	2019	2019	NUM
eurjchem-1844	301	47	)	)	PUNCT
eurjchem-1844	301	48	281	281	NUM
eurjchem-1844	301	49	-	-	SYM
eurjchem-1844	301	50	294	294	NUM
eurjchem-1844	301	51	table	table	NOUN
eurjchem-1844	301	52	10	10	NUM
eurjchem-1844	301	53	.	.	PUNCT
eurjchem-1844	302	1	second	second	ADJ
eurjchem-1844	302	2	order	order	NOUN
eurjchem-1844	302	3	perturbation	perturbation	NOUN
eurjchem-1844	302	4	theory	theory	NOUN
eurjchem-1844	302	5	analysis	analysis	NOUN
eurjchem-1844	302	6	of	of	ADP
eurjchem-1844	302	7	fock	fock	ADJ
eurjchem-1844	302	8	matrix	matrix	NOUN
eurjchem-1844	302	9	in	in	ADP
eurjchem-1844	302	10	nbo	nbo	PROPN
eurjchem-1844	302	11	basis	basis	NOUN
eurjchem-1844	302	12	corresponding	correspond	VERB
eurjchem-1844	302	13	to	to	ADP
eurjchem-1844	302	14	the	the	DET
eurjchem-1844	302	15	intra	intra	ADJ
eurjchem-1844	302	16	-	-	ADJ
eurjchem-1844	302	17	molecular	molecular	ADJ
eurjchem-1844	302	18	bonds	bond	NOUN
eurjchem-1844	302	19	of	of	ADP
eurjchem-1844	302	20	tmqusing	tmquse	VERB
eurjchem-1844	302	21	b3lyp/6	b3lyp/6	PROPN
eurjchem-1844	302	22	-	-	X
eurjchem-1844	302	23	311++g	311++g	NUM
eurjchem-1844	302	24	(	(	PUNCT
eurjchem-1844	302	25	2d	2d	NOUN
eurjchem-1844	302	26	,	,	PUNCT
eurjchem-1844	302	27	p	p	NOUN
eurjchem-1844	302	28	)	)	PUNCT
eurjchem-1844	302	29	basis	basis	NOUN
eurjchem-1844	302	30	set	set	NOUN
eurjchem-1844	302	31	.	.	PUNCT
eurjchem-1844	303	1	donor	donor	NOUN
eurjchem-1844	303	2	(	(	PUNCT
eurjchem-1844	303	3	i	i	NOUN
eurjchem-1844	303	4	)	)	PUNCT
eurjchem-1844	303	5	type	type	NOUN
eurjchem-1844	303	6	of	of	ADP
eurjchem-1844	303	7	bond	bond	NOUN
eurjchem-1844	303	8	orbital	orbital	ADJ
eurjchem-1844	303	9	ed	ed	NOUN
eurjchem-1844	303	10	/	/	SYM
eurjchem-1844	303	11	e	e	NOUN
eurjchem-1844	303	12	occupancy	occupancy	NOUN
eurjchem-1844	303	13	acceptor	acceptor	NOUN
eurjchem-1844	303	14	(	(	PUNCT
eurjchem-1844	303	15	j	j	NOUN
eurjchem-1844	303	16	)	)	PUNCT
eurjchem-1844	303	17	type	type	NOUN
eurjchem-1844	303	18	of	of	ADP
eurjchem-1844	303	19	bond	bond	NOUN
eurjchem-1844	303	20	orbital	orbital	ADJ
eurjchem-1844	303	21	ed	ed	NOUN
eurjchem-1844	303	22	/	/	SYM
eurjchem-1844	303	23	e	e	NOUN
eurjchem-1844	303	24	occupancy	occupancy	NOUN
eurjchem-1844	303	25	energy	energy	NOUN
eurjchem-1844	303	26	e(2	e(2	NOUN
eurjchem-1844	303	27	)	)	PUNCT
eurjchem-1844	303	28	kcal	kcal	NOUN
eurjchem-1844	303	29	/	/	SYM
eurjchem-1844	303	30	mol	mol	NOUN
eurjchem-1844	303	31	e(i)-e(j)a.u	e(i)-e(j)a.u	NOUN
eurjchem-1844	303	32	.	.	PUNCT
eurjchem-1844	304	1	energy	energy	NOUN
eurjchem-1844	304	2	difference	difference	NOUN
eurjchem-1844	304	3	f(i	f(i	NUM
eurjchem-1844	304	4	,	,	PUNCT
eurjchem-1844	304	5	j)a.u	j)a.u	NOUN
eurjchem-1844	304	6	.	.	PUNCT
eurjchem-1844	305	1	polarized	polarize	VERB
eurjchem-1844	305	2	energy	energy	NOUN
eurjchem-1844	305	3	n3	n3	PROPN
eurjchem-1844	305	4	-	-	PUNCT
eurjchem-1844	305	5	c30	c30	PROPN
eurjchem-1844	305	6	σ	σ	PROPN
eurjchem-1844	305	7	1.98627	1.98627	NUM
eurjchem-1844	305	8	n3	n3	VERB
eurjchem-1844	305	9	-	-	PUNCT
eurjchem-1844	305	10	c31	c31	PROPN
eurjchem-1844	305	11	σ	σ	PROPN
eurjchem-1844	305	12	*	*	PROPN
eurjchem-1844	305	13	0.02423	0.02423	NUM
eurjchem-1844	305	14	1.85	1.85	NUM
eurjchem-1844	305	15	1.40	1.40	NUM
eurjchem-1844	305	16	0.046	0.046	NUM
eurjchem-1844	305	17	n3	n3	VERB
eurjchem-1844	305	18	-	-	PUNCT
eurjchem-1844	305	19	c30	c30	PROPN
eurjchem-1844	305	20	π	π	PROPN
eurjchem-1844	305	21	1.81489	1.81489	NUM
eurjchem-1844	305	22	c17	c17	NOUN
eurjchem-1844	305	23	-	-	PUNCT
eurjchem-1844	305	24	c30	c30	PROPN
eurjchem-1844	305	25	σ	σ	PROPN
eurjchem-1844	305	26	*	*	PROPN
eurjchem-1844	305	27	0.04824	0.04824	NUM
eurjchem-1844	305	28	2.93	2.93	NUM
eurjchem-1844	305	29	0.96	0.96	NUM
eurjchem-1844	305	30	0.049	0.049	NUM
eurjchem-1844	305	31	o4	o4	PROPN
eurjchem-1844	305	32	-	-	PUNCT
eurjchem-1844	305	33	c22	c22	NOUN
eurjchem-1844	305	34	σ	σ	PROPN
eurjchem-1844	305	35	1.98927	1.98927	NUM
eurjchem-1844	305	36	n5	n5	PROPN
eurjchem-1844	305	37	-	-	PUNCT
eurjchem-1844	305	38	c22	c22	NOUN
eurjchem-1844	305	39	σ	σ	PROPN
eurjchem-1844	305	40	*	*	PROPN
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eurjchem-1844	308	23	1.81489	1.81489	NUM
eurjchem-1844	308	24	56.34	56.34	NUM
eurjchem-1844	308	25	43.66	43.66	NUM
eurjchem-1844	308	26	0.7506	0.7506	NUM
eurjchem-1844	308	27	(	(	PUNCT
eurjchem-1844	308	28	sp1.00)n+	sp1.00)n+	VERB
eurjchem-1844	308	29	0.00	0.00	NUM
eurjchem-1844	308	30	100.0	100.0	NUM
eurjchem-1844	308	31	σo4	σo4	PROPN
eurjchem-1844	308	32	-	-	PUNCT
eurjchem-1844	308	33	c22	c22	NOUN
eurjchem-1844	308	34	1.98927	1.98927	NUM
eurjchem-1844	308	35	70.36	70.36	NUM
eurjchem-1844	308	36	29.64	29.64	NUM
eurjchem-1844	308	37	0.8388	0.8388	NUM
eurjchem-1844	308	38	(	(	PUNCT
eurjchem-1844	308	39	sp8.84)o+	sp8.84)o+	ADP
eurjchem-1844	308	40	10.12	10.12	NUM
eurjchem-1844	308	41	89.49	89.49	NUM
eurjchem-1844	308	42	πo4	πo4	X
eurjchem-1844	308	43	-	-	PUNCT
eurjchem-1844	308	44	c22	c22	NOUN
eurjchem-1844	308	45	1.98837	1.98837	NUM
eurjchem-1844	308	46	65.61	65.61	NUM
eurjchem-1844	308	47	34.39	34.39	NUM
eurjchem-1844	308	48	0.8100	0.8100	NUM
eurjchem-1844	308	49	(	(	PUNCT
eurjchem-1844	308	50	sp2.43)o+	sp2.43)o+	NOUN
eurjchem-1844	308	51	29.02	29.02	NUM
eurjchem-1844	308	52	70.50	70.50	NUM
eurjchem-1844	308	53	σn5	σn5	PROPN
eurjchem-1844	308	54	-	-	PUNCT
eurjchem-1844	308	55	n6	n6	NOUN
eurjchem-1844	308	56	1.97933	1.97933	NUM
eurjchem-1844	308	57	55.18	55.18	NUM
eurjchem-1844	308	58	44.82	44.82	NUM
eurjchem-1844	308	59	0.7428	0.7428	NUM
eurjchem-1844	308	60	(	(	PUNCT
eurjchem-1844	308	61	sp2.66)n+	sp2.66)n+	PROPN
eurjchem-1844	308	62	27.30	27.30	NUM
eurjchem-1844	308	63	72.59	72.59	NUM
eurjchem-1844	308	64	σn5	σn5	PROPN
eurjchem-1844	308	65	-	-	PUNCT
eurjchem-1844	308	66	c22	c22	NOUN
eurjchem-1844	308	67	1.98479	1.98479	NUM
eurjchem-1844	308	68	63.20	63.20	NUM
eurjchem-1844	308	69	36.80	36.80	NUM
eurjchem-1844	308	70	0.7950	0.7950	NUM
eurjchem-1844	308	71	(	(	PUNCT
eurjchem-1844	308	72	sp1.94)n+	sp1.94)n+	VERB
eurjchem-1844	308	73	33.92	33.92	NUM
eurjchem-1844	308	74	65.96	65.96	NUM
eurjchem-1844	308	75	σn6	σn6	NOUN
eurjchem-1844	308	76	-	-	PUNCT
eurjchem-1844	308	77	c36	c36	NOUN
eurjchem-1844	308	78	1.98244	1.98244	NUM
eurjchem-1844	308	79	58.86	58.86	NUM
eurjchem-1844	308	80	41.14	41.14	NUM
eurjchem-1844	308	81	0.7672	0.7672	NUM
eurjchem-1844	308	82	(	(	PUNCT
eurjchem-1844	308	83	sp1.61)n+	sp1.61)n+	NOUN
eurjchem-1844	308	84	38.08	38.08	NUM
eurjchem-1844	308	85	61.44	61.44	NUM
eurjchem-1844	308	86	σc11	σc11	PROPN
eurjchem-1844	308	87	-	-	PUNCT
eurjchem-1844	308	88	c12	c12	PROPN
eurjchem-1844	308	89	1.97760	1.97760	NUM
eurjchem-1844	308	90	50.16	50.16	NUM
eurjchem-1844	308	91	49.84	49.84	NUM
eurjchem-1844	308	92	0.7082	0.7082	NUM
eurjchem-1844	308	93	(	(	PUNCT
eurjchem-1844	308	94	sp1.54)c+	sp1.54)c+	VERB
eurjchem-1844	308	95	39.35	39.35	NUM
eurjchem-1844	308	96	60.59	60.59	NUM
eurjchem-1844	308	97	π	π	PROPN
eurjchem-1844	308	98	c11	c11	NOUN
eurjchem-1844	308	99	-	-	PUNCT
eurjchem-1844	308	100	c12	c12	NOUN
eurjchem-1844	308	101	1.73203	1.73203	NUM
eurjchem-1844	308	102	45.93	45.93	NUM
eurjchem-1844	308	103	54.07	54.07	NUM
eurjchem-1844	308	104	0.6777	0.6777	NUM
eurjchem-1844	308	105	(	(	PUNCT
eurjchem-1844	308	106	sp1.00)c+	sp1.00)c+	NOUN
eurjchem-1844	308	107	0.00	0.00	NUM
eurjchem-1844	308	108	100.0	100.0	NUM
eurjchem-1844	308	109	σc11	σc11	PROPN
eurjchem-1844	308	110	-	-	PUNCT
eurjchem-1844	308	111	c34	c34	VERB
eurjchem-1844	308	112	1.97116	1.97116	NUM
eurjchem-1844	308	113	50.72	50.72	NUM
eurjchem-1844	308	114	49.28	49.28	NUM
eurjchem-1844	308	115	0.7122	0.7122	NUM
eurjchem-1844	308	116	(	(	PUNCT
eurjchem-1844	308	117	sp1.80)c+	sp1.80)c+	VERB
eurjchem-1844	308	118	35.64	35.64	NUM
eurjchem-1844	308	119	64.29	64.29	NUM
eurjchem-1844	309	1	σc14	σc14	PROPN
eurjchem-1844	309	2	-	-	PUNCT
eurjchem-1844	309	3	c15	c15	PROPN
eurjchem-1844	309	4	1.96937	1.96937	NUM
eurjchem-1844	309	5	51.49	51.49	NUM
eurjchem-1844	309	6	48.51	48.51	NUM
eurjchem-1844	309	7	0.7176	0.7176	NUM
eurjchem-1844	309	8	(	(	PUNCT
eurjchem-1844	309	9	sp2.00)c+	sp2.00)c+	VERB
eurjchem-1844	309	10	33.30	33.30	NUM
eurjchem-1844	309	11	66.63	66.63	NUM
eurjchem-1844	310	1	πc15	πc15	PROPN
eurjchem-1844	310	2	-	-	PUNCT
eurjchem-1844	310	3	c17	c17	NOUN
eurjchem-1844	310	4	1.71676	1.71676	NUM
eurjchem-1844	310	5	45.60	45.60	NUM
eurjchem-1844	310	6	54.40	54.40	NUM
eurjchem-1844	310	7	0.6752	0.6752	NUM
eurjchem-1844	310	8	(	(	PUNCT
eurjchem-1844	310	9	sp1.00)c+	sp1.00)c+	NOUN
eurjchem-1844	310	10	0.00	0.00	NUM
eurjchem-1844	310	11	100.0	100.0	NUM
eurjchem-1844	310	12	σc17	σc17	PROPN
eurjchem-1844	310	13	-	-	PUNCT
eurjchem-1844	310	14	c18	c18	NOUN
eurjchem-1844	310	15	1.97460	1.97460	NUM
eurjchem-1844	310	16	50.77	50.77	NUM
eurjchem-1844	310	17	49.23	49.23	NUM
eurjchem-1844	310	18	0.7125	0.7125	NUM
eurjchem-1844	310	19	(	(	PUNCT
eurjchem-1844	310	20	sp2.15)c+	sp2.15)c+	PROPN
eurjchem-1844	310	21	31.72	31.72	NUM
eurjchem-1844	310	22	68.22	68.22	NUM
eurjchem-1844	310	23	σc17	σc17	PROPN
eurjchem-1844	310	24	-	-	PUNCT
eurjchem-1844	310	25	c30	c30	NOUN
eurjchem-1844	310	26	1.97742	1.97742	NUM
eurjchem-1844	310	27	50.77	50.77	NUM
eurjchem-1844	310	28	49.23	49.23	NUM
eurjchem-1844	310	29	0.7125	0.7125	NUM
eurjchem-1844	310	30	(	(	PUNCT
eurjchem-1844	310	31	sp2.04)c+	sp2.04)c+	PROPN
eurjchem-1844	310	32	32.89	32.89	NUM
eurjchem-1844	310	33	67.03	67.03	NUM
eurjchem-1844	310	34	σn21	σn21	PROPN
eurjchem-1844	310	35	-	-	PUNCT
eurjchem-1844	310	36	c36	c36	PROPN
eurjchem-1844	310	37	1.98581	1.98581	NUM
eurjchem-1844	310	38	63.53	63.53	NUM
eurjchem-1844	310	39	36.47	36.47	NUM
eurjchem-1844	310	40	0.7970	0.7970	NUM
eurjchem-1844	310	41	(	(	PUNCT
eurjchem-1844	310	42	sp1.96)n+	sp1.96)n+	PROPN
eurjchem-1844	310	43	33.74	33.74	NUM
eurjchem-1844	310	44	66.14	66.14	NUM
eurjchem-1844	310	45	σc23	σc23	PROPN
eurjchem-1844	310	46	-	-	PUNCT
eurjchem-1844	310	47	c24	c24	NOUN
eurjchem-1844	310	48	1.97099	1.97099	NUM
eurjchem-1844	310	49	51.62	51.62	NUM
eurjchem-1844	310	50	48.38	48.38	NUM
eurjchem-1844	310	51	0.7184	0.7184	NUM
eurjchem-1844	310	52	(	(	PUNCT
eurjchem-1844	310	53	sp1.68)c+	sp1.68)c+	NOUN
eurjchem-1844	310	54	37.33	37.33	NUM
eurjchem-1844	310	55	62.62	62.62	NUM
eurjchem-1844	310	56	σc23	σc23	PROPN
eurjchem-1844	310	57	-	-	PUNCT
eurjchem-1844	310	58	c40	c40	NOUN
eurjchem-1844	310	59	1.97250	1.97250	NUM
eurjchem-1844	310	60	51.52	51.52	NUM
eurjchem-1844	310	61	48.48	48.48	NUM
eurjchem-1844	310	62	0.7178	0.7178	NUM
eurjchem-1844	310	63	(	(	PUNCT
eurjchem-1844	310	64	sp1.71)c+	sp1.71)c+	VERB
eurjchem-1844	310	65	36.94	36.94	NUM
eurjchem-1844	310	66	63.00	63.00	NUM
eurjchem-1844	310	67	σc31	σc31	PROPN
eurjchem-1844	310	68	-	-	PUNCT
eurjchem-1844	310	69	c32	c32	NOUN
eurjchem-1844	310	70	1.97425	1.97425	NUM
eurjchem-1844	310	71	51.17	51.17	NUM
eurjchem-1844	310	72	48.83	48.83	NUM
eurjchem-1844	310	73	0.7154	0.7154	NUM
eurjchem-1844	310	74	(	(	PUNCT
eurjchem-1844	310	75	sp1.87)c+	sp1.87)c+	VERB
eurjchem-1844	310	76	34.88	34.88	NUM
eurjchem-1844	310	77	65.06	65.06	NUM
eurjchem-1844	310	78	πc32	πc32	PROPN
eurjchem-1844	310	79	-	-	PUNCT
eurjchem-1844	310	80	c34	c34	NOUN
eurjchem-1844	310	81	1.75559	1.75559	NUM
eurjchem-1844	310	82	49.06	49.06	NUM
eurjchem-1844	310	83	50.94	50.94	NUM
eurjchem-1844	310	84	0.7004	0.7004	NUM
eurjchem-1844	310	85	(	(	PUNCT
eurjchem-1844	310	86	sp1.00)c+	sp1.00)c+	NOUN
eurjchem-1844	310	87	0.00	0.00	NUM
eurjchem-1844	310	88	100.00	100.00	NUM
eurjchem-1844	310	89	σc38	σc38	PROPN
eurjchem-1844	310	90	-	-	PUNCT
eurjchem-1844	310	91	c40	c40	NOUN
eurjchem-1844	310	92	1.97611	1.97611	NUM
eurjchem-1844	310	93	49.51	49.51	NUM
eurjchem-1844	310	94	50.49	50.49	NUM
eurjchem-1844	310	95	0.7036	0.7036	NUM
eurjchem-1844	310	96	(	(	PUNCT
eurjchem-1844	310	97	sp1.81)c+	sp1.81)c+	VERB
eurjchem-1844	310	98	35.59	35.59	NUM
eurjchem-1844	310	99	64.29	64.29	NUM
eurjchem-1844	310	100	πc38	πc38	PROPN
eurjchem-1844	310	101	-	-	PUNCT
eurjchem-1844	310	102	c40	c40	NOUN
eurjchem-1844	310	103	1.67977	1.67977	NUM
eurjchem-1844	310	104	49.25	49.25	NUM
eurjchem-1844	310	105	50.75	50.75	NUM
eurjchem-1844	310	106	0.7018	0.7018	NUM
eurjchem-1844	310	107	(	(	PUNCT
eurjchem-1844	310	108	sp1.00)c+	sp1.00)c+	NOUN
eurjchem-1844	310	109	0.00	0.00	NUM
eurjchem-1844	310	110	100.0	100.0	NUM
eurjchem-1844	310	111	n1cl1	n1cl1	NOUN
eurjchem-1844	310	112	1.99365	1.99365	NUM
eurjchem-1844	310	113	sp0.20	sp0.20	ADP
eurjchem-1844	310	114	83.16	83.16	NUM
eurjchem-1844	310	115	16.83	16.83	NUM
eurjchem-1844	310	116	n2cl1	n2cl1	PROPN
eurjchem-1844	310	117	1.96696	1.96696	NUM
eurjchem-1844	310	118	sp1.00	sp1.00	NOUN
eurjchem-1844	310	119	0.52	0.52	NUM
eurjchem-1844	310	120	99.47	99.47	NUM
eurjchem-1844	310	121	n3cl1	n3cl1	NOUN
eurjchem-1844	310	122	1.92327	1.92327	NUM
eurjchem-1844	310	123	sp1.00	sp1.00	NOUN
eurjchem-1844	310	124	0.00	0.00	NUM
eurjchem-1844	310	125	100.00	100.00	NUM
eurjchem-1844	310	126	n1o2	n1o2	ADP
eurjchem-1844	310	127	1.96453	1.96453	NUM
eurjchem-1844	310	128	sp1.65	sp1.65	NOUN
eurjchem-1844	310	129	37.66	37.66	NUM
eurjchem-1844	310	130	62.20	62.20	NUM
eurjchem-1844	310	131	n2o2	n2o2	SYM
eurjchem-1844	310	132	1.83506	1.83506	NUM
eurjchem-1844	310	133	sp1.00	sp1.00	NOUN
eurjchem-1844	310	134	0.00	0.00	NUM
eurjchem-1844	310	135	100.0	100.0	NUM
eurjchem-1844	310	136	n1n3	n1n3	NUM
eurjchem-1844	310	137	1.89208	1.89208	NUM
eurjchem-1844	310	138	sp2.77	sp2.77	NOUN
eurjchem-1844	310	139	26.40	26.40	NUM
eurjchem-1844	310	140	73.25	73.25	NUM
eurjchem-1844	310	141	n1o4	n1o4	NOUN
eurjchem-1844	310	142	1.97846	1.97846	NUM
eurjchem-1844	310	143	sp0.64	sp0.64	NOUN
eurjchem-1844	310	144	60.80	60.80	NUM
eurjchem-1844	310	145	39.11	39.11	NUM
eurjchem-1844	310	146	n2o4	n2o4	SYM
eurjchem-1844	310	147	1.83581	1.83581	NUM
eurjchem-1844	310	148	sp1.00	sp1.00	VERB
eurjchem-1844	310	149	0.00	0.00	NUM
eurjchem-1844	310	150	100.00	100.00	NUM
eurjchem-1844	310	151	n1n5	n1n5	NUM
eurjchem-1844	310	152	1.60231	1.60231	NUM
eurjchem-1844	310	153	sp1.00	sp1.00	NOUN
eurjchem-1844	310	154	0.00	0.00	NUM
eurjchem-1844	310	155	100.00	100.00	NUM
eurjchem-1844	310	156	n1n6	n1n6	ADP
eurjchem-1844	310	157	1.94352	1.94352	NUM
eurjchem-1844	310	158	sp1.45	sp1.45	ADJ
eurjchem-1844	310	159	40.70	40.70	NUM
eurjchem-1844	310	160	59.07	59.07	NUM
eurjchem-1844	310	161	n1n21	n1n21	PRON
eurjchem-1844	310	162	1.61253	1.61253	NUM
eurjchem-1844	310	163	sp1.00	sp1.00	VERB
eurjchem-1844	310	164	0.00	0.00	NUM
eurjchem-1844	310	165	100.00	100.00	NUM
eurjchem-1844	310	166	with	with	ADP
eurjchem-1844	310	167	considerable	considerable	ADJ
eurjchem-1844	310	168	p	p	NOUN
eurjchem-1844	310	169	-	-	PUNCT
eurjchem-1844	310	170	character	character	NOUN
eurjchem-1844	310	171	(	(	PUNCT
eurjchem-1844	310	172	100.0	100.0	NUM
eurjchem-1844	310	173	%	%	NOUN
eurjchem-1844	310	174	)	)	PUNCT
eurjchem-1844	310	175	and	and	CCONJ
eurjchem-1844	310	176	high	high	ADJ
eurjchem-1844	310	177	occupation	occupation	NOUN
eurjchem-1844	310	178	number	number	NOUN
eurjchem-1844	310	179	(	(	PUNCT
eurjchem-1844	310	180	1.61253	1.61253	NUM
eurjchem-1844	310	181	)	)	PUNCT
eurjchem-1844	310	182	.	.	PUNCT
eurjchem-1844	311	1	thus	thus	ADV
eurjchem-1844	311	2	,	,	PUNCT
eurjchem-1844	311	3	a	a	DET
eurjchem-1844	311	4	very	very	ADV
eurjchem-1844	311	5	close	close	ADJ
eurjchem-1844	311	6	to	to	AUX
eurjchem-1844	311	7	pure	pure	ADJ
eurjchem-1844	311	8	p	p	NOUN
eurjchem-1844	311	9	-	-	PUNCT
eurjchem-1844	311	10	type	type	NOUN
eurjchem-1844	311	11	lone	lone	ADJ
eurjchem-1844	311	12	pair	pair	NOUN
eurjchem-1844	311	13	orbital	orbital	ADJ
eurjchem-1844	311	14	participates	participate	VERB
eurjchem-1844	311	15	in	in	ADP
eurjchem-1844	311	16	the	the	DET
eurjchem-1844	311	17	electron	electron	NOUN
eurjchem-1844	311	18	donation	donation	NOUN
eurjchem-1844	311	19	to	to	ADP
eurjchem-1844	311	20	the	the	DET
eurjchem-1844	311	21	n(cl1	n(cl1	NOUN
eurjchem-1844	311	22	)	)	PUNCT
eurjchem-1844	311	23	→	→	SYM
eurjchem-1844	311	24	π*(n3	π*(n3	PROPN
eurjchem-1844	311	25	-	-	PUNCT
eurjchem-1844	311	26	c30	c30	PROPN
eurjchem-1844	311	27	)	)	PUNCT
eurjchem-1844	311	28	,	,	PUNCT
eurjchem-1844	311	29	π(o2	π(o2	NOUN
eurjchem-1844	311	30	)	)	PUNCT
eurjchem-1844	311	31	→	→	SYM
eurjchem-1844	311	32	π*(c11	π*(c11	PROPN
eurjchem-1844	311	33	-	-	PUNCT
eurjchem-1844	311	34	c12	c12	PROPN
eurjchem-1844	311	35	)	)	PUNCT
eurjchem-1844	311	36	,	,	PUNCT
eurjchem-1844	311	37	σ(n3	σ(n3	NOUN
eurjchem-1844	311	38	)	)	PUNCT
eurjchem-1844	311	39	→	→	SYM
eurjchem-1844	311	40	σ*(c17	σ*(c17	PROPN
eurjchem-1844	311	41	-	-	PUNCT
eurjchem-1844	311	42	c30	c30	NOUN
eurjchem-1844	311	43	)	)	PUNCT
eurjchem-1844	311	44	,	,	PUNCT
eurjchem-1844	311	45	π(o4	π(o4	NOUN
eurjchem-1844	311	46	)	)	PUNCT
eurjchem-1844	311	47	→	→	SYM
eurjchem-1844	311	48	σ*(n5	σ*(n5	NOUN
eurjchem-1844	311	49	-	-	PUNCT
eurjchem-1844	311	50	c22	c22	NOUN
eurjchem-1844	311	51	)	)	PUNCT
eurjchem-1844	311	52	,	,	PUNCT
eurjchem-1844	311	53	σ	σ	PROPN
eurjchem-1844	311	54	(	(	PUNCT
eurjchem-1844	311	55	n5	n5	PROPN
eurjchem-1844	311	56	)	)	PUNCT
eurjchem-1844	311	57	→	→	SYM
eurjchem-1844	311	58	σ*(o4	σ*(o4	PROPN
eurjchem-1844	311	59	-	-	PUNCT
eurjchem-1844	311	60	c22	c22	NOUN
eurjchem-1844	311	61	)	)	PUNCT
eurjchem-1844	311	62	,	,	PUNCT
eurjchem-1844	311	63	σ(n6	σ(n6	NUM
eurjchem-1844	311	64	)	)	PUNCT
eurjchem-1844	311	65	→	→	SYM
eurjchem-1844	311	66	σ*(n5c22	σ*(n5c22	NOUN
eurjchem-1844	311	67	)	)	PUNCT
eurjchem-1844	311	68	,	,	PUNCT
eurjchem-1844	311	69	σ(n21	σ(n21	NUM
eurjchem-1844	311	70	)	)	PUNCT
eurjchem-1844	311	71	→	→	PUNCT
eurjchem-1844	311	72	σ*(o4	σ*(o4	PROPN
eurjchem-1844	311	73	-	-	PUNCT
eurjchem-1844	311	74	c22	c22	NOUN
eurjchem-1844	311	75	)	)	PUNCT
eurjchem-1844	311	76	interactions	interaction	NOUN
eurjchem-1844	311	77	in	in	ADP
eurjchem-1844	311	78	the	the	DET
eurjchem-1844	311	79	compound	compound	NOUN
eurjchem-1844	311	80	.	.	PUNCT
eurjchem-1844	312	1	the	the	DET
eurjchem-1844	312	2	results	result	NOUN
eurjchem-1844	312	3	are	be	AUX
eurjchem-1844	312	4	displayed	display	VERB
eurjchem-1844	312	5	in	in	ADP
eurjchem-1844	312	6	table	table	NOUN
eurjchem-1844	312	7	11	11	NUM
eurjchem-1844	312	8	.	.	PUNCT
eurjchem-1844	313	1	4	4	NUM
eurjchem-1844	313	2	.	.	X
eurjchem-1844	313	3	conclusions	conclusion	NOUN
eurjchem-1844	313	4	in	in	ADP
eurjchem-1844	313	5	the	the	DET
eurjchem-1844	313	6	present	present	ADJ
eurjchem-1844	313	7	study	study	NOUN
eurjchem-1844	313	8	,	,	PUNCT
eurjchem-1844	313	9	the	the	DET
eurjchem-1844	313	10	single	single	ADJ
eurjchem-1844	313	11	crystal	crystal	NOUN
eurjchem-1844	313	12	x	x	PROPN
eurjchem-1844	313	13	-	-	NOUN
eurjchem-1844	313	14	ray	ray	NOUN
eurjchem-1844	313	15	and	and	CCONJ
eurjchem-1844	313	16	dft	dft	VERB
eurjchem-1844	313	17	analysis	analysis	NOUN
eurjchem-1844	313	18	of	of	ADP
eurjchem-1844	313	19	tmq	tmq	NOUN
eurjchem-1844	313	20	is	be	AUX
eurjchem-1844	313	21	reported	report	VERB
eurjchem-1844	313	22	.	.	PUNCT
eurjchem-1844	314	1	it	it	PRON
eurjchem-1844	314	2	is	be	AUX
eurjchem-1844	314	3	interesting	interesting	ADJ
eurjchem-1844	314	4	to	to	PART
eurjchem-1844	314	5	note	note	VERB
eurjchem-1844	314	6	that	that	SCONJ
eurjchem-1844	314	7	the	the	DET
eurjchem-1844	314	8	optimized	optimize	VERB
eurjchem-1844	314	9	geometrical	geometrical	ADJ
eurjchem-1844	314	10	(	(	PUNCT
eurjchem-1844	314	11	dft	dft	NOUN
eurjchem-1844	314	12	)	)	PUNCT
eurjchem-1844	314	13	results	result	NOUN
eurjchem-1844	314	14	are	be	AUX
eurjchem-1844	314	15	found	find	VERB
eurjchem-1844	314	16	in	in	ADP
eurjchem-1844	314	17	good	good	ADJ
eurjchem-1844	314	18	conformity	conformity	NOUN
eurjchem-1844	314	19	with	with	ADP
eurjchem-1844	314	20	the	the	DET
eurjchem-1844	314	21	obtained	obtain	VERB
eurjchem-1844	314	22	single	single	ADJ
eurjchem-1844	314	23	x	x	ADJ
eurjchem-1844	314	24	-	-	NOUN
eurjchem-1844	314	25	ray	ray	NOUN
eurjchem-1844	314	26	diffraction	diffraction	NOUN
eurjchem-1844	314	27	results	result	NOUN
eurjchem-1844	314	28	(	(	PUNCT
eurjchem-1844	314	29	xrd	xrd	NOUN
eurjchem-1844	314	30	)	)	PUNCT
eurjchem-1844	314	31	.	.	PUNCT
eurjchem-1844	315	1	mep	mep	PROPN
eurjchem-1844	315	2	predicts	predict	VERB
eurjchem-1844	315	3	the	the	DET
eurjchem-1844	315	4	most	most	ADV
eurjchem-1844	315	5	reactive	reactive	ADJ
eurjchem-1844	315	6	component	component	NOUN
eurjchem-1844	315	7	in	in	ADP
eurjchem-1844	315	8	the	the	DET
eurjchem-1844	315	9	molecule	molecule	NOUN
eurjchem-1844	315	10	.	.	PUNCT
eurjchem-1844	316	1	the	the	DET
eurjchem-1844	316	2	hirshfeld	hirshfeld	PROPN
eurjchem-1844	316	3	surfaces	surface	NOUN
eurjchem-1844	316	4	and	and	CCONJ
eurjchem-1844	316	5	fingerprint	fingerprint	NOUN
eurjchem-1844	316	6	plots	plot	NOUN
eurjchem-1844	316	7	predictted	predictte	VERB
eurjchem-1844	316	8	that	that	SCONJ
eurjchem-1844	316	9	tmq	tmq	NOUN
eurjchem-1844	316	10	molecule	molecule	NOUN
eurjchem-1844	316	11	is	be	AUX
eurjchem-1844	316	12	stabilized	stabilize	VERB
eurjchem-1844	316	13	by	by	ADP
eurjchem-1844	316	14	various	various	ADJ
eurjchem-1844	316	15	intermolecular	intermolecular	ADJ
eurjchem-1844	316	16	contacts	contact	NOUN
eurjchem-1844	316	17	such	such	ADJ
eurjchem-1844	316	18	as	as	ADP
eurjchem-1844	316	19	h···h	h···h	PROPN
eurjchem-1844	316	20	,	,	PUNCT
eurjchem-1844	316	21	c···c	c···c	PROPN
eurjchem-1844	316	22	,	,	PUNCT
eurjchem-1844	316	23	c···h/	c···h/	PROPN
eurjchem-1844	316	24	h···c	h···c	PROPN
eurjchem-1844	316	25	,	,	PUNCT
eurjchem-1844	316	26	n···h	n···h	PROPN
eurjchem-1844	316	27	/	/	SYM
eurjchem-1844	316	28	h···n	h···n	PROPN
eurjchem-1844	316	29	,	,	PUNCT
eurjchem-1844	316	30	o···h	o···h	PROPN
eurjchem-1844	316	31	/	/	SYM
eurjchem-1844	316	32	h···o	h···o	PROPN
eurjchem-1844	316	33	,	,	PUNCT
eurjchem-1844	316	34	cl···h	cl···h	PROPN
eurjchem-1844	316	35	/	/	SYM
eurjchem-1844	316	36	h···cl	h···cl	PROPN
eurjchem-1844	316	37	,	,	PUNCT
eurjchem-1844	316	38	c···cl	c···cl	PROPN
eurjchem-1844	316	39	/	/	SYM
eurjchem-1844	316	40	cl···c	cl···c	PROPN
eurjchem-1844	316	41	,	,	PUNCT
eurjchem-1844	316	42	c···n	c···n	PROPN
eurjchem-1844	316	43	/	/	SYM
eurjchem-1844	316	44	n···c	n···c	PROPN
eurjchem-1844	316	45	,	,	PUNCT
eurjchem-1844	316	46	c···o	c···o	PROPN
eurjchem-1844	316	47	/	/	SYM
eurjchem-1844	316	48	o···c	o···c	PROPN
eurjchem-1844	316	49	,	,	PUNCT
eurjchem-1844	316	50	and	and	CCONJ
eurjchem-1844	316	51	cl···o	cl···o	NOUN
eurjchem-1844	316	52	/	/	SYM
eurjchem-1844	316	53	o···cl	o···cl	NOUN
eurjchem-1844	316	54	interactions	interaction	NOUN
eurjchem-1844	316	55	.	.	PUNCT
eurjchem-1844	317	1	a	a	DET
eurjchem-1844	317	2	complete	complete	ADJ
eurjchem-1844	317	3	molecular	molecular	ADJ
eurjchem-1844	317	4	picture	picture	NOUN
eurjchem-1844	317	5	,	,	PUNCT
eurjchem-1844	317	6	stability	stability	NOUN
eurjchem-1844	317	7	of	of	ADP
eurjchem-1844	317	8	the	the	DET
eurjchem-1844	317	9	molecule	molecule	NOUN
eurjchem-1844	317	10	arising	arise	VERB
eurjchem-1844	317	11	from	from	ADP
eurjchem-1844	317	12	hyper	hyper	ADJ
eurjchem-1844	317	13	-	-	ADJ
eurjchem-1844	317	14	conjugative	conjugative	ADJ
eurjchem-1844	317	15	interaction	interaction	NOUN
eurjchem-1844	317	16	,	,	PUNCT
eurjchem-1844	317	17	charge	charge	NOUN
eurjchem-1844	317	18	delocalization	delocalization	NOUN
eurjchem-1844	317	19	and	and	CCONJ
eurjchem-1844	317	20	bond	bond	NOUN
eurjchem-1844	317	21	length	length	NOUN
eurjchem-1844	317	22	have	have	AUX
eurjchem-1844	317	23	been	be	AUX
eurjchem-1844	317	24	investigated	investigate	VERB
eurjchem-1844	317	25	by	by	ADP
eurjchem-1844	317	26	using	use	VERB
eurjchem-1844	317	27	natural	natural	ADJ
eurjchem-1844	317	28	bond	bond	NOUN
eurjchem-1844	317	29	orbital	orbital	NOUN
eurjchem-1844	317	30	(	(	PUNCT
eurjchem-1844	317	31	nbo	nbo	NOUN
eurjchem-1844	317	32	)	)	PUNCT
eurjchem-1844	317	33	analysis	analysis	NOUN
eurjchem-1844	317	34	.	.	PUNCT
eurjchem-1844	318	1	both	both	CCONJ
eurjchem-1844	318	2	experimental	experimental	ADJ
eurjchem-1844	318	3	and	and	CCONJ
eurjchem-1844	318	4	theoretical	theoretical	ADJ
eurjchem-1844	318	5	homo	homo	NOUN
eurjchem-1844	318	6	and	and	CCONJ
eurjchem-1844	318	7	lumo	lumo	NOUN
eurjchem-1844	318	8	energies	energy	NOUN
eurjchem-1844	318	9	2019	2019	NUM
eurjchem-1844	318	10	–	–	PUNCT
eurjchem-1844	318	11	european	european	ADJ
eurjchem-1844	318	12	journal	journal	NOUN
eurjchem-1844	318	13	of	of	ADP
eurjchem-1844	318	14	chemistry	chemistry	NOUN
eurjchem-1844	318	15	–	–	PUNCT
eurjchem-1844	318	16	cc	cc	NOUN
eurjchem-1844	318	17	by	by	ADP
eurjchem-1844	318	18	nc	nc	PROPN
eurjchem-1844	318	19	–	–	PUNCT
eurjchem-1844	318	20	doi	doi	NOUN
eurjchem-1844	318	21	:	:	PUNCT
eurjchem-1844	318	22	10.5155	10.5155	NUM
eurjchem-1844	318	23	/	/	SYM
eurjchem-1844	318	24	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	318	25	-	-	SYM
eurjchem-1844	318	26	294.1844	294.1844	NUM
eurjchem-1844	318	27	somagond	somagond	NOUN
eurjchem-1844	318	28	et	et	PROPN
eurjchem-1844	318	29	al	al	PROPN
eurjchem-1844	318	30	.	.	PUNCT
eurjchem-1844	318	31	/	/	SYM
eurjchem-1844	318	32	european	european	PROPN
eurjchem-1844	318	33	journal	journal	PROPN
eurjchem-1844	318	34	of	of	ADP
eurjchem-1844	318	35	chemistry	chemistry	NOUN
eurjchem-1844	318	36	10	10	NUM
eurjchem-1844	318	37	(	(	PUNCT
eurjchem-1844	318	38	4	4	NUM
eurjchem-1844	318	39	)	)	PUNCT
eurjchem-1844	318	40	(	(	PUNCT
eurjchem-1844	318	41	2019	2019	NUM
eurjchem-1844	318	42	)	)	PUNCT
eurjchem-1844	318	43	281	281	NUM
eurjchem-1844	318	44	-	-	SYM
eurjchem-1844	318	45	294	294	NUM
eurjchem-1844	318	46	293	293	NUM
eurjchem-1844	318	47	determine	determine	VERB
eurjchem-1844	318	48	the	the	DET
eurjchem-1844	318	49	charge	charge	NOUN
eurjchem-1844	318	50	transfer	transfer	NOUN
eurjchem-1844	318	51	within	within	ADP
eurjchem-1844	318	52	the	the	DET
eurjchem-1844	318	53	molecule	molecule	NOUN
eurjchem-1844	318	54	and	and	CCONJ
eurjchem-1844	318	55	the	the	DET
eurjchem-1844	318	56	difference	difference	NOUN
eurjchem-1844	318	57	between	between	ADP
eurjchem-1844	318	58	homo	homo	NOUN
eurjchem-1844	318	59	and	and	CCONJ
eurjchem-1844	318	60	lumo	lumo	NOUN
eurjchem-1844	318	61	energy	energy	NOUN
eurjchem-1844	318	62	has	have	AUX
eurjchem-1844	318	63	supported	support	VERB
eurjchem-1844	318	64	the	the	DET
eurjchem-1844	318	65	chemical	chemical	NOUN
eurjchem-1844	318	66	and	and	CCONJ
eurjchem-1844	318	67	bioactivity	bioactivity	NOUN
eurjchem-1844	318	68	properties	property	NOUN
eurjchem-1844	318	69	of	of	ADP
eurjchem-1844	318	70	tmq	tmq	PROPN
eurjchem-1844	318	71	.	.	PUNCT
eurjchem-1844	319	1	mulliken	mulliken	PROPN
eurjchem-1844	319	2	atomic	atomic	ADJ
eurjchem-1844	319	3	charge	charge	NOUN
eurjchem-1844	319	4	of	of	ADP
eurjchem-1844	319	5	the	the	DET
eurjchem-1844	319	6	carbon	carbon	NOUN
eurjchem-1844	319	7	atoms	atom	NOUN
eurjchem-1844	319	8	in	in	ADP
eurjchem-1844	319	9	the	the	DET
eurjchem-1844	319	10	neighborhood	neighborhood	NOUN
eurjchem-1844	319	11	of	of	ADP
eurjchem-1844	319	12	c22	c22	NOUN
eurjchem-1844	319	13	,	,	PUNCT
eurjchem-1844	319	14	c23	c23	PROPN
eurjchem-1844	319	15	and	and	CCONJ
eurjchem-1844	319	16	c36	c36	PROPN
eurjchem-1844	319	17	become	become	VERB
eurjchem-1844	319	18	more	more	ADV
eurjchem-1844	319	19	positive	positive	ADJ
eurjchem-1844	319	20	indicating	indicate	VERB
eurjchem-1844	319	21	the	the	DET
eurjchem-1844	319	22	direction	direction	NOUN
eurjchem-1844	319	23	of	of	ADP
eurjchem-1844	319	24	delocalization	delocalization	NOUN
eurjchem-1844	319	25	and	and	CCONJ
eurjchem-1844	319	26	also	also	ADV
eurjchem-1844	319	27	showed	show	VERB
eurjchem-1844	319	28	that	that	SCONJ
eurjchem-1844	319	29	the	the	DET
eurjchem-1844	319	30	natural	natural	ADJ
eurjchem-1844	319	31	atomic	atomic	ADJ
eurjchem-1844	319	32	charges	charge	NOUN
eurjchem-1844	319	33	are	be	AUX
eurjchem-1844	319	34	more	more	ADV
eurjchem-1844	319	35	sensitive	sensitive	ADJ
eurjchem-1844	319	36	to	to	ADP
eurjchem-1844	319	37	the	the	DET
eurjchem-1844	319	38	changes	change	NOUN
eurjchem-1844	319	39	in	in	ADP
eurjchem-1844	319	40	the	the	DET
eurjchem-1844	319	41	molecular	molecular	ADJ
eurjchem-1844	319	42	structure	structure	NOUN
eurjchem-1844	319	43	than	than	ADP
eurjchem-1844	319	44	mulliken	mulliken	PROPN
eurjchem-1844	319	45	’s	’s	PART
eurjchem-1844	319	46	net	net	ADJ
eurjchem-1844	319	47	charges	charge	NOUN
eurjchem-1844	319	48	.	.	PUNCT
eurjchem-1844	320	1	acknowledgements	acknowledgement	NOUN
eurjchem-1844	320	2	authors	author	NOUN
eurjchem-1844	320	3	wish	wish	VERB
eurjchem-1844	320	4	to	to	PART
eurjchem-1844	320	5	thank	thank	VERB
eurjchem-1844	320	6	the	the	DET
eurjchem-1844	320	7	university	university	NOUN
eurjchem-1844	320	8	grants	grant	NOUN
eurjchem-1844	320	9	commission	commission	PROPN
eurjchem-1844	320	10	,	,	PUNCT
eurjchem-1844	320	11	new	new	ADJ
eurjchem-1844	320	12	delhi	delhi	PROPN
eurjchem-1844	320	13	for	for	ADP
eurjchem-1844	320	14	providing	provide	VERB
eurjchem-1844	320	15	financial	financial	ADJ
eurjchem-1844	320	16	assistants	assistant	NOUN
eurjchem-1844	320	17	under	under	ADP
eurjchem-1844	320	18	ugc	ugc	PROPN
eurjchem-1844	320	19	upe	upe	NOUN
eurjchem-1844	320	20	far	far	ADV
eurjchem-1844	320	21	-	-	PUNCT
eurjchem-1844	320	22	i	i	PRON
eurjchem-1844	320	23	“	"	PUNCT
eurjchem-1844	320	24	antitumor	antitumor	PROPN
eurjchem-1844	320	25	activity	activity	NOUN
eurjchem-1844	320	26	:	:	PUNCT
eurjchem-1844	320	27	an	an	DET
eurjchem-1844	320	28	integrated	integrated	ADJ
eurjchem-1844	320	29	approach	approach	NOUN
eurjchem-1844	320	30	”	"	PUNCT
eurjchem-1844	320	31	vide	vide	PROPN
eurjchem-1844	321	1	f.	f.	PROPN
eurjchem-1844	321	2	no	no	INTJ
eurjchem-1844	321	3	.	.	PUNCT
eurjchem-1844	322	1	14	14	NUM
eurjchem-1844	322	2	-	-	SYM
eurjchem-1844	322	3	3/2012	3/2012	PROPN
eurjchem-1844	322	4	(	(	PUNCT
eurjchem-1844	322	5	ns	ns	PROPN
eurjchem-1844	322	6	/	/	SYM
eurjchem-1844	322	7	pe	pe	NOUN
eurjchem-1844	322	8	)	)	PUNCT
eurjchem-1844	322	9	.	.	PUNCT
eurjchem-1844	323	1	the	the	DET
eurjchem-1844	323	2	authors	author	NOUN
eurjchem-1844	323	3	are	be	AUX
eurjchem-1844	323	4	grateful	grateful	ADJ
eurjchem-1844	323	5	to	to	ADP
eurjchem-1844	323	6	university	university	NOUN
eurjchem-1844	323	7	scientific	scientific	ADJ
eurjchem-1844	323	8	instrumentation	instrumentation	NOUN
eurjchem-1844	323	9	centre	centre	NOUN
eurjchem-1844	323	10	(	(	PUNCT
eurjchem-1844	323	11	usic	usic	ADJ
eurjchem-1844	323	12	)	)	PUNCT
eurjchem-1844	323	13	,	,	PUNCT
eurjchem-1844	323	14	karnataka	karnataka	PROPN
eurjchem-1844	323	15	university	university	PROPN
eurjchem-1844	323	16	,	,	PUNCT
eurjchem-1844	323	17	dharwad	dharwad	NOUN
eurjchem-1844	323	18	,	,	PUNCT
eurjchem-1844	323	19	for	for	ADP
eurjchem-1844	323	20	single	single	ADJ
eurjchem-1844	323	21	x	x	ADJ
eurjchem-1844	323	22	-	-	NOUN
eurjchem-1844	323	23	ray	ray	NOUN
eurjchem-1844	323	24	diffractometer	diffractometer	NOUN
eurjchem-1844	323	25	.	.	PUNCT
eurjchem-1844	324	1	authors	author	NOUN
eurjchem-1844	324	2	thank	thank	VERB
eurjchem-1844	324	3	dst	dst	NOUN
eurjchem-1844	324	4	-	-	PUNCT
eurjchem-1844	324	5	purse	purse	NOUN
eurjchem-1844	324	6	lab	lab	NOUN
eurjchem-1844	324	7	for	for	ADP
eurjchem-1844	324	8	single	single	ADJ
eurjchem-1844	324	9	crystal	crystal	NOUN
eurjchem-1844	324	10	x	x	PROPN
eurjchem-1844	324	11	-	-	NOUN
eurjchem-1844	324	12	ray	ray	NOUN
eurjchem-1844	324	13	diffractometer	diffractometer	NOUN
eurjchem-1844	324	14	and	and	CCONJ
eurjchem-1844	324	15	other	other	ADJ
eurjchem-1844	324	16	facilities	facility	NOUN
eurjchem-1844	324	17	,	,	PUNCT
eurjchem-1844	324	18	karnatak	karnatak	NOUN
eurjchem-1844	324	19	univeristy	univeristy	PROPN
eurjchem-1844	324	20	dharwad	dharwad	PROPN
eurjchem-1844	324	21	and	and	CCONJ
eurjchem-1844	324	22	mangalore	mangalore	PROPN
eurjchem-1844	324	23	university	university	PROPN
eurjchem-1844	324	24	,	,	PUNCT
eurjchem-1844	324	25	mangalore	mangalore	PROPN
eurjchem-1844	324	26	.	.	PUNCT
eurjchem-1844	325	1	dr	dr	PROPN
eurjchem-1844	325	2	.	.	PROPN
eurjchem-1844	325	3	shilpa	shilpa	PROPN
eurjchem-1844	325	4	m.	m.	PROPN
eurjchem-1844	325	5	somagond	somagond	PROPN
eurjchem-1844	325	6	acknowledges	acknowledge	VERB
eurjchem-1844	325	7	the	the	DET
eurjchem-1844	325	8	ugc	ugc	PROPN
eurjchem-1844	325	9	,	,	PUNCT
eurjchem-1844	325	10	new	new	ADJ
eurjchem-1844	325	11	delhi	delhi	PROPN
eurjchem-1844	325	12	for	for	ADP
eurjchem-1844	325	13	providing	provide	VERB
eurjchem-1844	325	14	fellowship	fellowship	NOUN
eurjchem-1844	325	15	under	under	ADP
eurjchem-1844	325	16	project	project	NOUN
eurjchem-1844	325	17	upe	upe	ADJ
eurjchem-1844	325	18	far	far	ADV
eurjchem-1844	325	19	-	-	PUNCT
eurjchem-1844	325	20	i	i	PRON
eurjchem-1844	325	21	program	program	NOUN
eurjchem-1844	325	22	.	.	PUNCT
eurjchem-1844	326	1	supporting	support	VERB
eurjchem-1844	326	2	information	information	NOUN
eurjchem-1844	326	3	ccdc-1828103	ccdc-1828103	NOUN
eurjchem-1844	326	4	contains	contain	VERB
eurjchem-1844	326	5	the	the	DET
eurjchem-1844	326	6	supplementary	supplementary	ADJ
eurjchem-1844	326	7	crystallographic	crystallographic	ADJ
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eurjchem-1844	327	7	of	of	ADP
eurjchem-1844	327	8	charge	charge	NOUN
eurjchem-1844	327	9	via	via	ADP
eurjchem-1844	327	10	https://www.ccdc.cam.ac.uk/structures/	https://www.ccdc.cam.ac.uk/structures/	PROPN
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eurjchem-1844	327	14	emailing	email	VERB
eurjchem-1844	327	15	data_request@ccdc.cam.ac.uk	data_request@ccdc.cam.ac.uk	PROPN
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eurjchem-1844	327	17	or	or	CCONJ
eurjchem-1844	327	18	by	by	ADP
eurjchem-1844	327	19	contacting	contact	VERB
eurjchem-1844	327	20	the	the	DET
eurjchem-1844	327	21	cambridge	cambridge	PROPN
eurjchem-1844	327	22	crystallographic	crystallographic	PROPN
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eurjchem-1844	327	30	cambridge	cambridge	PROPN
eurjchem-1844	327	31	cb2	cb2	PROPN
eurjchem-1844	327	32	1ez	1ez	PROPN
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eurjchem-1844	327	37	:	:	PUNCT
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eurjchem-1844	327	40	336033	336033	NUM
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eurjchem-1844	328	17	.	.	PUNCT
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eurjchem-1844	329	3	:	:	PUNCT
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eurjchem-1844	329	9	this	this	DET
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eurjchem-1844	329	11	.	.	PUNCT
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eurjchem-1844	330	3	:	:	PUNCT
eurjchem-1844	331	1	all	all	DET
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eurjchem-1844	332	3	:	:	PUNCT
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eurjchem-1844	332	5	of	of	ADP
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eurjchem-1844	332	9	available	available	ADJ
eurjchem-1844	332	10	from	from	ADP
eurjchem-1844	332	11	the	the	DET
eurjchem-1844	332	12	author	author	NOUN
eurjchem-1844	332	13	.	.	PUNCT
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eurjchem-1844	333	2	ugc	ugc	PROPN
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eurjchem-1844	333	10	:	:	PUNCT
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eurjchem-1844	335	2	-	-	SYM
eurjchem-1844	335	3	3/2012	3/2012	PROPN
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eurjchem-1844	335	7	pe	pe	NOUN
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eurjchem-1844	335	9	,	,	PUNCT
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eurjchem-1844	336	4	(	(	PUNCT
eurjchem-1844	336	5	ugc	ugc	PROPN
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eurjchem-1844	337	11	jaweed	jaweed	PROPN
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eurjchem-1844	342	3	]	]	PUNCT
eurjchem-1844	342	4	.	.	PUNCT
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eurjchem-1844	343	5	;	;	PUNCT
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eurjchem-1844	402	1	[	[	X
eurjchem-1844	402	2	16	16	NUM
eurjchem-1844	402	3	]	]	PUNCT
eurjchem-1844	402	4	.	.	PUNCT
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eurjchem-1844	404	3	s.	s.	PROPN
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eurjchem-1844	404	10	;	;	PUNCT
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eurjchem-1844	404	13	s.	s.	PROPN
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eurjchem-1844	404	16	devarajegowda	devarajegowda	PROPN
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eurjchem-1844	405	3	]	]	SYM
eurjchem-1844	405	4	.	.	PUNCT
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eurjchem-1844	405	8	;	;	PUNCT
eurjchem-1844	405	9	zhang	zhang	PROPN
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eurjchem-1844	405	11	x.	x.	PROPN
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eurjchem-1844	405	13	;	;	PUNCT
eurjchem-1844	405	14	sun	sun	PROPN
eurjchem-1844	405	15	,	,	PUNCT
eurjchem-1844	405	16	k.	k.	PROPN
eurjchem-1844	405	17	;	;	PUNCT
eurjchem-1844	405	18	xiong	xiong	PROPN
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eurjchem-1844	405	20	m.	m.	PROPN
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eurjchem-1844	405	22	;	;	PUNCT
eurjchem-1844	405	23	xia	xia	PROPN
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eurjchem-1844	405	25	p.	p.	PROPN
eurjchem-1844	405	26	f.	f.	PROPN
eurjchem-1844	405	27	;	;	PUNCT
eurjchem-1844	405	28	cao	cao	PROPN
eurjchem-1844	405	29	,	,	PUNCT
eurjchem-1844	405	30	z.	z.	PROPN
eurjchem-1844	405	31	j.	j.	PROPN
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eurjchem-1844	405	33	.	.	PUNCT
eurjchem-1844	405	34	met	meet	VERB
eurjchem-1844	405	35	.	.	PUNCT
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eurjchem-1844	406	2	,	,	PUNCT
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eurjchem-1844	406	4	,	,	PUNCT
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eurjchem-1844	406	6	-	-	SYM
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eurjchem-1844	406	8	.	.	PUNCT
eurjchem-1844	407	1	[	[	X
eurjchem-1844	407	2	18	18	NUM
eurjchem-1844	407	3	]	]	PUNCT
eurjchem-1844	407	4	.	.	PUNCT
eurjchem-1844	407	5	maiti	maiti	PROPN
eurjchem-1844	407	6	,	,	PUNCT
eurjchem-1844	407	7	a.	a.	NOUN
eurjchem-1844	407	8	;	;	PUNCT
eurjchem-1844	407	9	svizhenko	svizhenko	PROPN
eurjchem-1844	407	10	,	,	PUNCT
eurjchem-1844	407	11	a.	a.	NOUN
eurjchem-1844	407	12	;	;	PUNCT
eurjchem-1844	407	13	anantram	anantram	NOUN
eurjchem-1844	407	14	,	,	PUNCT
eurjchem-1844	407	15	m.	m.	NOUN
eurjchem-1844	407	16	p.	p.	NOUN
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eurjchem-1844	407	18	.	.	PUNCT
eurjchem-1844	408	1	rev	rev	PROPN
eurjchem-1844	408	2	.	.	PROPN
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eurjchem-1844	408	4	.	.	PUNCT
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eurjchem-1844	408	6	,	,	PUNCT
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eurjchem-1844	408	8	,	,	PUNCT
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eurjchem-1844	408	10	-	-	SYM
eurjchem-1844	408	11	1268054	1268054	NUM
eurjchem-1844	408	12	.	.	PUNCT
eurjchem-1844	409	1	[	[	X
eurjchem-1844	409	2	19	19	NUM
eurjchem-1844	409	3	]	]	PUNCT
eurjchem-1844	409	4	.	.	PUNCT
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eurjchem-1844	410	2	,	,	PUNCT
eurjchem-1844	410	3	d.	d.	PROPN
eurjchem-1844	410	4	;	;	PUNCT
eurjchem-1844	410	5	ma	ma	PROPN
eurjchem-1844	410	6	,	,	PUNCT
eurjchem-1844	410	7	d.	d.	PROPN
eurjchem-1844	410	8	;	;	PUNCT
eurjchem-1844	410	9	wang	wang	PROPN
eurjchem-1844	410	10	,	,	PUNCT
eurjchem-1844	410	11	y.	y.	PROPN
eurjchem-1844	410	12	;	;	PUNCT
eurjchem-1844	410	13	xianchun	xianchun	PROPN
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eurjchem-1844	410	15	;	;	PUNCT
eurjchem-1844	410	16	xinhe	xinhe	PROPN
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eurjchem-1844	410	18	;	;	PUNCT
eurjchem-1844	410	19	chem	chem	NOUN
eurjchem-1844	410	20	.	.	PUNCT
eurjchem-1844	411	1	phys	phy	NOUN
eurjchem-1844	411	2	.	.	PUNCT
eurjchem-1844	412	1	lett	lett	PROPN
eurjchem-1844	412	2	.	.	PROPN
eurjchem-1844	413	1	2003	2003	NUM
eurjchem-1844	413	2	,	,	PUNCT
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eurjchem-1844	413	4	,	,	PUNCT
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eurjchem-1844	413	6	-	-	SYM
eurjchem-1844	413	7	51	51	NUM
eurjchem-1844	413	8	.	.	PUNCT
eurjchem-1844	414	1	[	[	X
eurjchem-1844	414	2	20	20	NUM
eurjchem-1844	414	3	]	]	PUNCT
eurjchem-1844	414	4	.	.	PUNCT
eurjchem-1844	415	1	leconte	leconte	PROPN
eurjchem-1844	415	2	,	,	PUNCT
eurjchem-1844	415	3	j.	j.	PROPN
eurjchem-1844	415	4	;	;	PUNCT
eurjchem-1844	415	5	markovits	markovits	PROPN
eurjchem-1844	415	6	,	,	PUNCT
eurjchem-1844	415	7	a.	a.	NOUN
eurjchem-1844	415	8	;	;	PUNCT
eurjchem-1844	415	9	skalli	skalli	PROPN
eurjchem-1844	415	10	,	,	PUNCT
eurjchem-1844	415	11	m.	m.	PROPN
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eurjchem-1844	415	13	;	;	PUNCT
eurjchem-1844	415	14	minot	minot	PROPN
eurjchem-1844	415	15	,	,	PUNCT
eurjchem-1844	415	16	c.	c.	PROPN
eurjchem-1844	415	17	;	;	PUNCT
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eurjchem-1844	415	20	a.	a.	NOUN
eurjchem-1844	415	21	surf	surf	PROPN
eurjchem-1844	415	22	.	.	PUNCT
eurjchem-1844	416	1	sci	sci	PROPN
eurjchem-1844	416	2	.	.	PROPN
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eurjchem-1844	416	4	,	,	PUNCT
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eurjchem-1844	416	6	,	,	PUNCT
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eurjchem-1844	416	8	-	-	SYM
eurjchem-1844	416	9	204	204	NUM
eurjchem-1844	416	10	.	.	PUNCT
eurjchem-1844	417	1	[	[	X
eurjchem-1844	417	2	21	21	NUM
eurjchem-1844	417	3	]	]	PUNCT
eurjchem-1844	417	4	.	.	PUNCT
eurjchem-1844	418	1	wang	wang	PROPN
eurjchem-1844	418	2	,	,	PUNCT
eurjchem-1844	418	3	j.	j.	PROPN
eurjchem-1844	418	4	;	;	PUNCT
eurjchem-1844	418	5	liu	liu	PROPN
eurjchem-1844	418	6	,	,	PUNCT
eurjchem-1844	418	7	c.	c.	PROPN
eurjchem-1844	418	8	;	;	PUNCT
eurjchem-1844	418	9	fang	fang	X
eurjchem-1844	418	10	,	,	PUNCT
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eurjchem-1844	418	12	;	;	PUNCT
eurjchem-1844	418	13	liu	liu	PROPN
eurjchem-1844	418	14	,	,	PUNCT
eurjchem-1844	418	15	y.	y.	PROPN
eurjchem-1844	418	16	;	;	PUNCT
eurjchem-1844	418	17	han	han	PROPN
eurjchem-1844	418	18	,	,	PUNCT
eurjchem-1844	418	19	z.	z.	PROPN
eurjchem-1844	418	20	;	;	PUNCT
eurjchem-1844	418	21	j.	j.	PROPN
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eurjchem-1844	418	23	.	.	PUNCT
eurjchem-1844	419	1	chem	chem	PROPN
eurjchem-1844	419	2	.	.	PUNCT
eurjchem-1844	420	1	b	b	NOUN
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eurjchem-1844	420	3	,	,	PUNCT
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eurjchem-1844	420	5	,	,	PUNCT
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eurjchem-1844	420	7	-	-	SYM
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eurjchem-1844	420	9	.	.	PUNCT
eurjchem-1844	421	1	[	[	X
eurjchem-1844	421	2	22	22	NUM
eurjchem-1844	421	3	]	]	PUNCT
eurjchem-1844	421	4	.	.	PUNCT
eurjchem-1844	422	1	koch	koch	PROPN
eurjchem-1844	422	2	,	,	PUNCT
eurjchem-1844	422	3	w.	w.	PROPN
eurjchem-1844	422	4	;	;	PUNCT
eurjchem-1844	422	5	holthausen	holthausen	PROPN
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eurjchem-1844	422	10	;	;	PUNCT
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eurjchem-1844	423	1	[	[	X
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eurjchem-1844	423	3	]	]	PUNCT
eurjchem-1844	423	4	.	.	PUNCT
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eurjchem-1844	423	9	;	;	PUNCT
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eurjchem-1844	423	14	;	;	PUNCT
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eurjchem-1844	424	3	]	]	PUNCT
eurjchem-1844	424	4	.	.	PUNCT
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eurjchem-1844	425	8	;	;	PUNCT
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eurjchem-1844	425	17	.	.	PUNCT
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eurjchem-1844	426	2	.	.	PUNCT
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eurjchem-1844	427	2	,	,	PUNCT
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eurjchem-1844	427	4	,	,	PUNCT
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eurjchem-1844	427	6	-	-	SYM
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eurjchem-1844	427	8	.	.	PUNCT
eurjchem-1844	428	1	[	[	X
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eurjchem-1844	428	3	]	]	PUNCT
eurjchem-1844	428	4	.	.	PUNCT
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eurjchem-1844	431	1	rigaku	rigaku	NOUN
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eurjchem-1844	431	3	,	,	PUNCT
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eurjchem-1844	432	2	.	.	PUNCT
eurjchem-1844	433	1	[	[	X
eurjchem-1844	433	2	26	26	NUM
eurjchem-1844	433	3	]	]	PUNCT
eurjchem-1844	433	4	.	.	PUNCT
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eurjchem-1844	434	1	cryst	cryst	PROPN
eurjchem-1844	434	2	.	.	PUNCT
eurjchem-1844	435	1	a	a	DET
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eurjchem-1844	435	5	,	,	PUNCT
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eurjchem-1844	435	7	-	-	SYM
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eurjchem-1844	436	1	[	[	X
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eurjchem-1844	436	3	]	]	PUNCT
eurjchem-1844	436	4	.	.	PUNCT
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eurjchem-1844	437	6	.	.	PUNCT
eurjchem-1844	438	1	cryst	cryst	PROPN
eurjchem-1844	438	2	.	.	PUNCT
eurjchem-1844	439	1	a	a	DET
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eurjchem-1844	439	7	.	.	PUNCT
eurjchem-1844	440	1	[	[	X
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eurjchem-1844	440	3	]	]	PUNCT
eurjchem-1844	440	4	.	.	PUNCT
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eurjchem-1844	447	1	[	[	X
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eurjchem-1844	447	3	]	]	PUNCT
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eurjchem-1844	457	208	j.	j.	PROPN
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eurjchem-1844	457	219	;	;	PUNCT
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eurjchem-1844	457	222	j.	j.	PROPN
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eurjchem-1844	457	228	;	;	PUNCT
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eurjchem-1844	457	245	;	;	PUNCT
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eurjchem-1844	457	249	;	;	PUNCT
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eurjchem-1844	457	252	a.	a.	PROPN
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eurjchem-1844	457	254	;	;	PUNCT
eurjchem-1844	457	255	cammi	cammi	PROPN
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eurjchem-1844	457	258	;	;	PUNCT
eurjchem-1844	457	259	pomelli	pomelli	PROPN
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eurjchem-1844	457	272	;	;	PUNCT
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eurjchem-1844	457	275	k.	k.	PROPN
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eurjchem-1844	457	279	v.	v.	ADP
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eurjchem-1844	457	281	;	;	PUNCT
eurjchem-1844	457	282	voth	voth	PROPN
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eurjchem-1844	457	284	g.	g.	PROPN
eurjchem-1844	457	285	a.	a.	PROPN
eurjchem-1844	457	286	;	;	PUNCT
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eurjchem-1844	457	290	;	;	PUNCT
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eurjchem-1844	457	292	,	,	PUNCT
eurjchem-1844	457	293	j.	j.	PROPN
eurjchem-1844	457	294	j.	j.	PROPN
eurjchem-1844	457	295	;	;	PUNCT
eurjchem-1844	457	296	dapprich	dapprich	PROPN
eurjchem-1844	457	297	,	,	PUNCT
eurjchem-1844	457	298	s.	s.	PROPN
eurjchem-1844	457	299	;	;	PUNCT
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eurjchem-1844	457	301	,	,	PUNCT
eurjchem-1844	457	302	a.	a.	PROPN
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eurjchem-1844	457	304	;	;	PUNCT
eurjchem-1844	457	305	farkas	farkas	PROPN
eurjchem-1844	457	306	,	,	PUNCT
eurjchem-1844	457	307	o.	o.	PROPN
eurjchem-1844	457	308	;	;	PUNCT
eurjchem-1844	457	309	foresman	foresman	PROPN
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eurjchem-1844	457	311	j.	j.	PROPN
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eurjchem-1844	457	313	;	;	PUNCT
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eurjchem-1844	457	316	j.	j.	PROPN
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eurjchem-1844	457	318	;	;	PUNCT
eurjchem-1844	457	319	cioslowski	cioslowski	PROPN
eurjchem-1844	457	320	,	,	PUNCT
eurjchem-1844	457	321	j.	j.	PROPN
eurjchem-1844	457	322	;	;	PUNCT
eurjchem-1844	457	323	fox	fox	PROPN
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eurjchem-1844	457	325	d.	d.	PROPN
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eurjchem-1844	457	331	,	,	PUNCT
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eurjchem-1844	457	334	,	,	PUNCT
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eurjchem-1844	457	336	b.	b.	PROPN
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eurjchem-1844	458	1	[	[	X
eurjchem-1844	458	2	34	34	NUM
eurjchem-1844	458	3	]	]	PUNCT
eurjchem-1844	458	4	.	.	PUNCT
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eurjchem-1844	459	2	,	,	PUNCT
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eurjchem-1844	459	4	;	;	PUNCT
eurjchem-1844	459	5	kidd	kidd	PROPN
eurjchem-1844	459	6	,	,	PUNCT
eurjchem-1844	459	7	h.	h.	PROPN
eurjchem-1844	459	8	(	(	PUNCT
eurjchem-1844	459	9	eds	eds	PROPN
eurjchem-1844	459	10	.	.	PUNCT
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eurjchem-1844	459	12	,	,	PUNCT
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eurjchem-1844	460	2	35	35	NUM
eurjchem-1844	460	3	]	]	SYM
eurjchem-1844	460	4	.	.	PUNCT
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eurjchem-1844	461	2	,	,	PUNCT
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eurjchem-1844	461	4	;	;	PUNCT
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eurjchem-1844	462	1	[	[	X
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eurjchem-1844	462	3	]	]	PUNCT
eurjchem-1844	462	4	.	.	PUNCT
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eurjchem-1844	463	2	,	,	PUNCT
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eurjchem-1844	463	5	;	;	PUNCT
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eurjchem-1844	463	10	;	;	PUNCT
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eurjchem-1844	463	20	nbo	nbo	PROPN
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eurjchem-1844	464	1	[	[	X
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eurjchem-1844	464	3	]	]	PUNCT
eurjchem-1844	464	4	.	.	PUNCT
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eurjchem-1844	465	7	;	;	PUNCT
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eurjchem-1844	465	10	;	;	PUNCT
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eurjchem-1844	465	25	.	.	PUNCT
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eurjchem-1844	466	2	–	–	PUNCT
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eurjchem-1844	466	7	–	–	PUNCT
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eurjchem-1844	466	17	-	-	PUNCT
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eurjchem-1844	467	17	(	(	PUNCT
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eurjchem-1844	467	20	(	(	PUNCT
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eurjchem-1844	467	24	-	-	SYM
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eurjchem-1844	468	1	[	[	X
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eurjchem-1844	468	3	]	]	PUNCT
eurjchem-1844	468	4	.	.	PUNCT
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eurjchem-1844	469	5	;	;	PUNCT
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eurjchem-1844	469	7	,	,	PUNCT
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eurjchem-1844	471	7	-	-	SYM
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eurjchem-1844	472	1	[	[	X
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eurjchem-1844	472	3	]	]	PUNCT
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eurjchem-1844	472	9	;	;	PUNCT
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eurjchem-1844	475	1	[	[	X
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eurjchem-1844	476	6	.	.	PUNCT
eurjchem-1844	477	1	chim	chim	PROPN
eurjchem-1844	477	2	.	.	PUNCT
eurjchem-1844	478	1	acta	acta	PROPN
eurjchem-1844	478	2	.	.	PUNCT
eurjchem-1844	479	1	1977	1977	NUM
eurjchem-1844	479	2	,	,	PUNCT
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eurjchem-1844	479	4	,	,	PUNCT
eurjchem-1844	479	5	129	129	NUM
eurjchem-1844	479	6	-	-	SYM
eurjchem-1844	479	7	138	138	NUM
eurjchem-1844	479	8	.	.	PUNCT
eurjchem-1844	480	1	[	[	X
eurjchem-1844	480	2	41	41	NUM
eurjchem-1844	480	3	]	]	PUNCT
eurjchem-1844	480	4	.	.	PUNCT
eurjchem-1844	481	1	spackman	spackman	PROPN
eurjchem-1844	481	2	,	,	PUNCT
eurjchem-1844	481	3	m.	m.	NOUN
eurjchem-1844	481	4	a.	a.	PROPN
eurjchem-1844	481	5	;	;	PUNCT
eurjchem-1844	481	6	byrom	byrom	PROPN
eurjchem-1844	481	7	p.	p.	NOUN
eurjchem-1844	481	8	g.	g.	PROPN
eurjchem-1844	481	9	chem	chem	PROPN
eurjchem-1844	481	10	.	.	PUNCT
eurjchem-1844	482	1	phys	phy	NOUN
eurjchem-1844	482	2	.	.	PUNCT
eurjchem-1844	483	1	lett	lett	PROPN
eurjchem-1844	483	2	.	.	PUNCT
eurjchem-1844	484	1	1997	1997	NUM
eurjchem-1844	484	2	,	,	PUNCT
eurjchem-1844	484	3	267	267	NUM
eurjchem-1844	484	4	,	,	PUNCT
eurjchem-1844	484	5	215	215	NUM
eurjchem-1844	484	6	-	-	SYM
eurjchem-1844	484	7	220	220	NUM
eurjchem-1844	484	8	.	.	PUNCT
eurjchem-1844	485	1	[	[	X
eurjchem-1844	485	2	42	42	NUM
eurjchem-1844	485	3	]	]	PUNCT
eurjchem-1844	485	4	.	.	PUNCT
eurjchem-1844	485	5	rohl	rohl	PROPN
eurjchem-1844	485	6	,	,	PUNCT
eurjchem-1844	485	7	a.	a.	PROPN
eurjchem-1844	485	8	l.	l.	PROPN
eurjchem-1844	485	9	;	;	PUNCT
eurjchem-1844	485	10	moret	moret	PROPN
eurjchem-1844	485	11	,	,	PUNCT
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eurjchem-1844	485	13	;	;	PUNCT
eurjchem-1844	485	14	kaminsky	kaminsky	PROPN
eurjchem-1844	485	15	,	,	PUNCT
eurjchem-1844	485	16	w.	w.	PROPN
eurjchem-1844	485	17	;	;	PUNCT
eurjchem-1844	485	18	claborn	claborn	VERB
eurjchem-1844	485	19	,	,	PUNCT
eurjchem-1844	485	20	k.	k.	PROPN
eurjchem-1844	485	21	;	;	PUNCT
eurjchem-1844	485	22	mckinnon	mckinnon	PROPN
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eurjchem-1844	485	24	j.	j.	PROPN
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eurjchem-1844	485	26	;	;	PUNCT
eurjchem-1844	485	27	kahr	kahr	PROPN
eurjchem-1844	485	28	,	,	PUNCT
eurjchem-1844	485	29	b.	b.	PROPN
eurjchem-1844	485	30	cryst	cryst	PROPN
eurjchem-1844	485	31	.	.	PUNCT
eurjchem-1844	486	1	growth	growth	PROPN
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eurjchem-1844	486	3	.	.	PROPN
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eurjchem-1844	486	5	,	,	PUNCT
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eurjchem-1844	486	7	,	,	PUNCT
eurjchem-1844	486	8	4517	4517	NUM
eurjchem-1844	486	9	-	-	SYM
eurjchem-1844	486	10	4525	4525	NUM
eurjchem-1844	486	11	.	.	PUNCT
eurjchem-1844	487	1	[	[	X
eurjchem-1844	487	2	43	43	NUM
eurjchem-1844	487	3	]	]	PUNCT
eurjchem-1844	487	4	.	.	PUNCT
eurjchem-1844	488	1	wolff	wolff	PROPN
eurjchem-1844	488	2	s.	s.	PROPN
eurjchem-1844	488	3	k.	k.	PROPN
eurjchem-1844	488	4	;	;	PUNCT
eurjchem-1844	488	5	grimwood	grimwood	PROPN
eurjchem-1844	488	6	d.	d.	PROPN
eurjchem-1844	488	7	j.	j.	PROPN
eurjchem-1844	488	8	;	;	PUNCT
eurjchem-1844	488	9	mckinnon	mckinnon	PROPN
eurjchem-1844	488	10	j.	j.	PROPN
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eurjchem-1844	488	12	;	;	PUNCT
eurjchem-1844	488	13	turner	turner	PROPN
eurjchem-1844	488	14	m.	m.	PROPN
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eurjchem-1844	488	16	;	;	PUNCT
eurjchem-1844	488	17	jayatilaka	jayatilaka	PROPN
eurjchem-1844	488	18	d.	d.	PROPN
eurjchem-1844	488	19	;	;	PUNCT
eurjchem-1844	488	20	spackman	spackman	PROPN
eurjchem-1844	488	21	m.	m.	PROPN
eurjchem-1844	488	22	a.	a.	PROPN
eurjchem-1844	488	23	crystal	crystal	PROPN
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eurjchem-1844	488	25	,	,	PUNCT
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eurjchem-1844	488	29	western	western	PROPN
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eurjchem-1844	488	31	,	,	PUNCT
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eurjchem-1844	488	35	.	.	PUNCT
eurjchem-1844	489	1	[	[	X
eurjchem-1844	489	2	44	44	NUM
eurjchem-1844	489	3	]	]	PUNCT
eurjchem-1844	489	4	.	.	PUNCT
eurjchem-1844	489	5	skovsen	skovsen	PROPN
eurjchem-1844	489	6	,	,	PUNCT
eurjchem-1844	489	7	i.	i.	PROPN
eurjchem-1844	489	8	;	;	PUNCT
eurjchem-1844	489	9	christensen	christensen	PROPN
eurjchem-1844	489	10	,	,	PUNCT
eurjchem-1844	489	11	m.	m.	NOUN
eurjchem-1844	489	12	;	;	PUNCT
eurjchem-1844	489	13	clausen	clausen	PROPN
eurjchem-1844	489	14	,	,	PUNCT
eurjchem-1844	489	15	h.	h.	PROPN
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eurjchem-1844	489	17	;	;	PUNCT
eurjchem-1844	489	18	overgaard	overgaard	PROPN
eurjchem-1844	489	19	,	,	PUNCT
eurjchem-1844	489	20	j.	j.	PROPN
eurjchem-1844	489	21	;	;	PUNCT
eurjchem-1844	489	22	stiewe	stiewe	PROPN
eurjchem-1844	489	23	,	,	PUNCT
eurjchem-1844	489	24	c.	c.	NOUN
eurjchem-1844	489	25	;	;	PUNCT
eurjchem-1844	489	26	de	de	X
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eurjchem-1844	489	28	,	,	PUNCT
eurjchem-1844	489	29	t.	t.	PROPN
eurjchem-1844	489	30	;	;	PUNCT
eurjchem-1844	489	31	mueller	mueller	PROPN
eurjchem-1844	489	32	,	,	PUNCT
eurjchem-1844	489	33	e.	e.	PROPN
eurjchem-1844	489	34	;	;	PUNCT
eurjchem-1844	489	35	spackman	spackman	NOUN
eurjchem-1844	489	36	,	,	PUNCT
eurjchem-1844	489	37	m.	m.	NOUN
eurjchem-1844	489	38	a.	a.	PROPN
eurjchem-1844	489	39	;	;	PUNCT
eurjchem-1844	489	40	iversen	iversen	PROPN
eurjchem-1844	489	41	,	,	PUNCT
eurjchem-1844	489	42	b.	b.	PROPN
eurjchem-1844	489	43	b.	b.	PROPN
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eurjchem-1844	489	45	.	.	PUNCT
eurjchem-1844	490	1	chem	chem	PROPN
eurjchem-1844	490	2	.	.	PUNCT
eurjchem-1844	491	1	2010	2010	NUM
eurjchem-1844	491	2	,	,	PUNCT
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eurjchem-1844	491	4	,	,	PUNCT
eurjchem-1844	491	5	9343	9343	NUM
eurjchem-1844	491	6	-	-	SYM
eurjchem-1844	491	7	9349	9349	NUM
eurjchem-1844	491	8	.	.	PUNCT
eurjchem-1844	492	1	[	[	X
eurjchem-1844	492	2	45	45	NUM
eurjchem-1844	492	3	]	]	PUNCT
eurjchem-1844	492	4	.	.	PUNCT
eurjchem-1844	493	1	xavier	xavier	PROPN
eurjchem-1844	493	2	,	,	PUNCT
eurjchem-1844	493	3	r.	r.	PROPN
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eurjchem-1844	493	5	;	;	PUNCT
eurjchem-1844	493	6	dinesh	dinesh	PROPN
eurjchem-1844	493	7	,	,	PUNCT
eurjchem-1844	493	8	p.	p.	PROPN
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eurjchem-1844	493	10	.	.	PUNCT
eurjchem-1844	494	1	acta	acta	PROPN
eurjchem-1844	494	2	a	a	DET
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eurjchem-1844	494	4	,	,	PUNCT
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eurjchem-1844	494	6	,	,	PUNCT
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eurjchem-1844	494	8	-	-	SYM
eurjchem-1844	494	9	1011	1011	NUM
eurjchem-1844	494	10	.	.	PUNCT
eurjchem-1844	495	1	[	[	X
eurjchem-1844	495	2	46	46	NUM
eurjchem-1844	495	3	]	]	PUNCT
eurjchem-1844	495	4	.	.	PUNCT
eurjchem-1844	496	1	scrocco	scrocco	PROPN
eurjchem-1844	496	2	,	,	PUNCT
eurjchem-1844	496	3	e.	e.	PROPN
eurjchem-1844	496	4	;	;	PUNCT
eurjchem-1844	496	5	tomasi	tomasi	PROPN
eurjchem-1844	496	6	,	,	PUNCT
eurjchem-1844	496	7	j.	j.	PROPN
eurjchem-1844	496	8	adv	adv	PROPN
eurjchem-1844	496	9	.	.	PUNCT
eurjchem-1844	497	1	quant	quant	PROPN
eurjchem-1844	497	2	.	.	PUNCT
eurjchem-1844	498	1	chem	chem	PROPN
eurjchem-1844	498	2	.	.	PUNCT
eurjchem-1844	499	1	1978	1978	NUM
eurjchem-1844	499	2	,	,	PUNCT
eurjchem-1844	499	3	103	103	NUM
eurjchem-1844	499	4	,	,	PUNCT
eurjchem-1844	499	5	115	115	NUM
eurjchem-1844	499	6	-	-	SYM
eurjchem-1844	499	7	193	193	NUM
eurjchem-1844	499	8	.	.	PUNCT
eurjchem-1844	500	1	[	[	X
eurjchem-1844	500	2	47	47	NUM
eurjchem-1844	500	3	]	]	PUNCT
eurjchem-1844	500	4	.	.	PUNCT
eurjchem-1844	501	1	luque	luque	PROPN
eurjchem-1844	501	2	,	,	PUNCT
eurjchem-1844	501	3	f.	f.	PROPN
eurjchem-1844	501	4	j.	j.	PROPN
eurjchem-1844	501	5	;	;	PUNCT
eurjchem-1844	501	6	lopez	lopez	PROPN
eurjchem-1844	501	7	,	,	PUNCT
eurjchem-1844	501	8	j.	j.	PROPN
eurjchem-1844	501	9	m.	m.	PROPN
eurjchem-1844	501	10	;	;	PUNCT
eurjchem-1844	501	11	orozco	orozco	PROPN
eurjchem-1844	501	12	,	,	PUNCT
eurjchem-1844	501	13	m.	m.	PROPN
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eurjchem-1844	501	15	.	.	PUNCT
eurjchem-1844	502	1	chem	chem	PROPN
eurjchem-1844	502	2	.	.	PUNCT
eurjchem-1844	503	1	acc	acc	PROPN
eurjchem-1844	503	2	.	.	PROPN
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eurjchem-1844	503	4	,	,	PUNCT
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eurjchem-1844	503	6	,	,	PUNCT
eurjchem-1844	503	7	343345	343345	NUM
eurjchem-1844	503	8	.	.	PUNCT
eurjchem-1844	504	1	[	[	X
eurjchem-1844	504	2	48	48	NUM
eurjchem-1844	504	3	]	]	PUNCT
eurjchem-1844	504	4	.	.	PUNCT
eurjchem-1844	505	1	politzer	politzer	NOUN
eurjchem-1844	505	2	,	,	PUNCT
eurjchem-1844	505	3	p.	p.	PROPN
eurjchem-1844	505	4	;	;	PUNCT
eurjchem-1844	505	5	murray	murray	PROPN
eurjchem-1844	505	6	,	,	PUNCT
eurjchem-1844	505	7	j.	j.	PROPN
eurjchem-1844	505	8	s.	s.	PROPN
eurjchem-1844	505	9	;	;	PUNCT
eurjchem-1844	505	10	in	in	ADP
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eurjchem-1844	505	13	l.	l.	PROPN
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eurjchem-1844	505	15	;	;	PUNCT
eurjchem-1844	505	16	r.	r.	PROPN
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eurjchem-1844	505	18	(	(	PUNCT
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eurjchem-1844	505	20	.	.	PUNCT
eurjchem-1844	505	21	)	)	PUNCT
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eurjchem-1844	505	32	,	,	PUNCT
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eurjchem-1844	505	37	,	,	PUNCT
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eurjchem-1844	505	39	,	,	PUNCT
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eurjchem-1844	505	42	,	,	PUNCT
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eurjchem-1844	505	44	,	,	PUNCT
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eurjchem-1844	505	46	.	.	PUNCT
eurjchem-1844	506	1	[	[	X
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eurjchem-1844	506	3	]	]	PUNCT
eurjchem-1844	506	4	.	.	PUNCT
eurjchem-1844	507	1	scrocco	scrocco	PROPN
eurjchem-1844	507	2	,	,	PUNCT
eurjchem-1844	507	3	e.	e.	PROPN
eurjchem-1844	507	4	;	;	PUNCT
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eurjchem-1844	507	6	,	,	PUNCT
eurjchem-1844	507	7	j.	j.	PROPN
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eurjchem-1844	507	9	.	.	PROPN
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eurjchem-1844	507	11	.	.	PUNCT
eurjchem-1844	508	1	1973	1973	NUM
eurjchem-1844	508	2	,	,	PUNCT
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eurjchem-1844	508	4	,	,	PUNCT
eurjchem-1844	508	5	95	95	NUM
eurjchem-1844	508	6	-	-	SYM
eurjchem-1844	508	7	170	170	NUM
eurjchem-1844	508	8	.	.	PUNCT
eurjchem-1844	509	1	[	[	X
eurjchem-1844	509	2	50	50	NUM
eurjchem-1844	509	3	]	]	PUNCT
eurjchem-1844	509	4	.	.	PUNCT
eurjchem-1844	510	1	prachumrak	prachumrak	PROPN
eurjchem-1844	510	2	,	,	PUNCT
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eurjchem-1844	510	4	;	;	PUNCT
eurjchem-1844	510	5	pansay	pansay	PROPN
eurjchem-1844	510	6	,	,	PUNCT
eurjchem-1844	510	7	s.	s.	PROPN
eurjchem-1844	510	8	;	;	PUNCT
eurjchem-1844	510	9	namuangruk	namuangruk	PROPN
eurjchem-1844	510	10	,	,	PUNCT
eurjchem-1844	510	11	s.	s.	PROPN
eurjchem-1844	510	12	;	;	PUNCT
eurjchem-1844	510	13	kaewin	kaewin	PROPN
eurjchem-1844	510	14	,	,	PUNCT
eurjchem-1844	510	15	t.	t.	PROPN
eurjchem-1844	510	16	;	;	PUNCT
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eurjchem-1844	510	19	;	;	PUNCT
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eurjchem-1844	510	21	;	;	PUNCT
eurjchem-1844	510	22	t.	t.	NOUN
eurjchem-1844	510	23	;	;	PUNCT
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eurjchem-1844	511	1	j.	j.	PROPN
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eurjchem-1844	511	3	.	.	PUNCT
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eurjchem-1844	511	5	.	.	PUNCT
eurjchem-1844	512	1	2013	2013	NUM
eurjchem-1844	512	2	,	,	PUNCT
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eurjchem-1844	512	4	,	,	PUNCT
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eurjchem-1844	512	6	-	-	SYM
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eurjchem-1844	512	8	.	.	PUNCT
eurjchem-1844	513	1	[	[	X
eurjchem-1844	513	2	51	51	NUM
eurjchem-1844	513	3	]	]	PUNCT
eurjchem-1844	513	4	.	.	PUNCT
eurjchem-1844	514	1	kotchapadist	kotchapadist	NOUN
eurjchem-1844	514	2	,	,	PUNCT
eurjchem-1844	514	3	p.	p.	NOUN
eurjchem-1844	514	4	;	;	PUNCT
eurjchem-1844	514	5	prachumrak	prachumrak	NOUN
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eurjchem-1844	514	7	n.	n.	NOUN
eurjchem-1844	514	8	;	;	PUNCT
eurjchem-1844	514	9	sunonnam	sunonnam	PROPN
eurjchem-1844	514	10	,	,	PUNCT
eurjchem-1844	514	11	t.	t.	PROPN
eurjchem-1844	514	12	;	;	PUNCT
eurjchem-1844	514	13	namuangruk	namuangruk	PROPN
eurjchem-1844	514	14	,	,	PUNCT
eurjchem-1844	514	15	s.	s.	PROPN
eurjchem-1844	514	16	;	;	PUNCT
eurjchem-1844	514	17	sudyoadsuk	sudyoadsuk	NOUN
eurjchem-1844	514	18	,	,	PUNCT
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eurjchem-1844	514	20	;	;	PUNCT
eurjchem-1844	514	21	keawin	keawin	PROPN
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eurjchem-1844	514	23	t.	t.	PROPN
eurjchem-1844	514	24	;	;	PUNCT
eurjchem-1844	514	25	jungsuttiwong	jungsuttiwong	PROPN
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eurjchem-1844	514	27	s.	s.	PROPN
eurjchem-1844	514	28	;	;	PUNCT
eurjchem-1844	514	29	promarak	promarak	ADJ
eurjchem-1844	514	30	,	,	PUNCT
eurjchem-1844	514	31	v.	v.	PROPN
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eurjchem-1844	514	33	.	.	PUNCT
eurjchem-1844	515	1	j.	j.	PROPN
eurjchem-1844	515	2	org	org	PROPN
eurjchem-1844	515	3	.	.	PUNCT
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eurjchem-1844	515	5	.	.	PUNCT
eurjchem-1844	516	1	2015	2015	NUM
eurjchem-1844	516	2	,	,	PUNCT
eurjchem-1844	516	3	3	3	NUM
eurjchem-1844	516	4	,	,	PUNCT
eurjchem-1844	516	5	496	496	NUM
eurjchem-1844	516	6	-	-	SYM
eurjchem-1844	516	7	505	505	NUM
eurjchem-1844	516	8	.	.	PUNCT
eurjchem-1844	517	1	[	[	X
eurjchem-1844	517	2	52	52	NUM
eurjchem-1844	517	3	]	]	PUNCT
eurjchem-1844	517	4	.	.	PUNCT
eurjchem-1844	517	5	deshapande	deshapande	PROPN
eurjchem-1844	517	6	,	,	PUNCT
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eurjchem-1844	517	8	;	;	PUNCT
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eurjchem-1844	517	10	n.	n.	PROPN
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eurjchem-1844	517	12	;	;	PUNCT
eurjchem-1844	517	13	sunagar	sunagar	PROPN
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eurjchem-1844	517	15	g.	g.	PROPN
eurjchem-1844	517	16	;	;	PUNCT
eurjchem-1844	517	17	gaonkar	gaonkar	PROPN
eurjchem-1844	517	18	s.	s.	PROPN
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eurjchem-1844	517	27	;	;	PUNCT
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eurjchem-1844	517	29	s.	s.	PROPN
eurjchem-1844	517	30	r.	r.	PROPN
eurjchem-1844	517	31	;	;	PUNCT
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eurjchem-1844	517	37	adv	adv	PROPN
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eurjchem-1844	517	40	,	,	PUNCT
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eurjchem-1844	517	42	,	,	PUNCT
eurjchem-1844	517	43	8668586696	8668586696	NUM
eurjchem-1844	517	44	.	.	PUNCT
eurjchem-1844	518	1	[	[	X
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eurjchem-1844	518	3	]	]	PUNCT
eurjchem-1844	518	4	.	.	PUNCT
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eurjchem-1844	519	2	,	,	PUNCT
eurjchem-1844	519	3	r.	r.	PROPN
eurjchem-1844	519	4	s.	s.	PROPN
eurjchem-1844	519	5	j.	j.	PROPN
eurjchem-1844	519	6	chem	chem	PROPN
eurjchem-1844	519	7	.	.	PUNCT
eurjchem-1844	520	1	phys	phy	NOUN
eurjchem-1844	520	2	.	.	PUNCT
eurjchem-1844	521	1	1955	1955	NUM
eurjchem-1844	521	2	,	,	PUNCT
eurjchem-1844	521	3	23	23	NUM
eurjchem-1844	521	4	,	,	PUNCT
eurjchem-1844	521	5	1833	1833	NUM
eurjchem-1844	521	6	-	-	SYM
eurjchem-1844	521	7	1840	1840	NUM
eurjchem-1844	521	8	.	.	PUNCT
eurjchem-1844	522	1	[	[	X
eurjchem-1844	522	2	54	54	NUM
eurjchem-1844	522	3	]	]	PUNCT
eurjchem-1844	522	4	.	.	PUNCT
eurjchem-1844	523	1	kose	kose	PROPN
eurjchem-1844	523	2	,	,	PUNCT
eurjchem-1844	523	3	e.	e.	PROPN
eurjchem-1844	523	4	;	;	PUNCT
eurjchem-1844	523	5	atac	atac	PROPN
eurjchem-1844	523	6	,	,	PUNCT
eurjchem-1844	523	7	a.	a.	NOUN
eurjchem-1844	523	8	;	;	PUNCT
eurjchem-1844	523	9	bardak	bardak	PROPN
eurjchem-1844	523	10	,	,	PUNCT
eurjchem-1844	523	11	f.	f.	PROPN
eurjchem-1844	523	12	j.	j.	PROPN
eurjchem-1844	523	13	mol	mol	PROPN
eurjchem-1844	523	14	.	.	PROPN
eurjchem-1844	523	15	struct	struct	NOUN
eurjchem-1844	523	16	.	.	PUNCT
eurjchem-1844	524	1	2018	2018	NUM
eurjchem-1844	524	2	,	,	PUNCT
eurjchem-1844	524	3	1163	1163	NUM
eurjchem-1844	524	4	,	,	PUNCT
eurjchem-1844	524	5	147	147	NUM
eurjchem-1844	524	6	-	-	SYM
eurjchem-1844	524	7	160	160	NUM
eurjchem-1844	524	8	.	.	PUNCT
eurjchem-1844	525	1	[	[	X
eurjchem-1844	525	2	55	55	NUM
eurjchem-1844	525	3	]	]	PUNCT
eurjchem-1844	525	4	.	.	PUNCT
eurjchem-1844	525	5	benzon	benzon	PROPN
eurjchem-1844	525	6	,	,	PUNCT
eurjchem-1844	525	7	k.	k.	PROPN
eurjchem-1844	525	8	b.	b.	PROPN
eurjchem-1844	525	9	;	;	PUNCT
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eurjchem-1844	525	11	,	,	PUNCT
eurjchem-1844	525	12	h.	h.	PROPN
eurjchem-1844	525	13	t.	t.	PROPN
eurjchem-1844	525	14	;	;	PUNCT
eurjchem-1844	525	15	yohannan	yohannan	NOUN
eurjchem-1844	525	16	-	-	PUNCT
eurjchem-1844	525	17	panicker	panicker	PROPN
eurjchem-1844	525	18	,	,	PUNCT
eurjchem-1844	525	19	c.	c.	PROPN
eurjchem-1844	525	20	;	;	PUNCT
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eurjchem-1844	525	22	,	,	PUNCT
eurjchem-1844	525	23	k.	k.	PROPN
eurjchem-1844	525	24	;	;	PUNCT
eurjchem-1844	525	25	bipransh	bipransh	ADJ
eurjchem-1844	525	26	,	,	PUNCT
eurjchem-1844	525	27	k.	k.	PROPN
eurjchem-1844	525	28	t.	t.	PROPN
eurjchem-1844	525	29	;	;	PUNCT
eurjchem-1844	525	30	ashis	ashis	PROPN
eurjchem-1844	525	31	,	,	PUNCT
eurjchem-1844	525	32	k.	k.	PROPN
eurjchem-1844	525	33	n.	n.	PROPN
eurjchem-1844	525	34	;	;	PUNCT
eurjchem-1844	525	35	van	van	PROPN
eurjchem-1844	525	36	-	-	PUNCT
eurjchem-1844	525	37	alsenoy	alsenoy	ADJ
eurjchem-1844	525	38	,	,	PUNCT
eurjchem-1844	525	39	c.	c.	PROPN
eurjchem-1844	525	40	spectrochim	spectrochim	PROPN
eurjchem-1844	525	41	.	.	PUNCT
eurjchem-1844	526	1	acta	acta	PROPN
eurjchem-1844	526	2	a	a	DET
eurjchem-1844	526	3	2015	2015	NUM
eurjchem-1844	526	4	,	,	PUNCT
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eurjchem-1844	526	6	,	,	PUNCT
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eurjchem-1844	526	8	-	-	SYM
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eurjchem-1844	526	10	.	.	PUNCT
eurjchem-1844	527	1	[	[	X
eurjchem-1844	527	2	56	56	NUM
eurjchem-1844	527	3	]	]	PUNCT
eurjchem-1844	527	4	.	.	PUNCT
eurjchem-1844	528	1	weinhold	weinhold	PROPN
eurjchem-1844	528	2	,	,	PUNCT
eurjchem-1844	528	3	f.	f.	PROPN
eurjchem-1844	528	4	;	;	PUNCT
eurjchem-1844	528	5	eric	eric	PROPN
eurjchem-1844	528	6	,	,	PUNCT
eurjchem-1844	528	7	d.	d.	PROPN
eurjchem-1844	528	8	glendening	glendening	PROPN
eurjchem-1844	528	9	,	,	PUNCT
eurjchem-1844	528	10	nbo	nbo	PROPN
eurjchem-1844	528	11	6	6	NUM
eurjchem-1844	528	12	.	.	NOUN
eurjchem-1844	528	13	0	0	NUM
eurjchem-1844	528	14	program	program	NOUN
eurjchem-1844	528	15	manual	manual	NOUN
eurjchem-1844	528	16	,	,	PUNCT
eurjchem-1844	528	17	university	university	PROPN
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eurjchem-1844	528	20	,	,	PUNCT
eurjchem-1844	528	21	madison	madison	PROPN
eurjchem-1844	528	22	,	,	PUNCT
eurjchem-1844	528	23	wisconsin	wisconsin	PROPN
eurjchem-1844	528	24	53706	53706	NUM
eurjchem-1844	528	25	,	,	PUNCT
eurjchem-1844	528	26	2013	2013	NUM
eurjchem-1844	528	27	.	.	PUNCT
eurjchem-1844	529	1	copyright	copyright	NOUN
eurjchem-1844	529	2	©	©	PROPN
eurjchem-1844	529	3	2019	2019	NUM
eurjchem-1844	529	4	by	by	ADP
eurjchem-1844	529	5	authors	author	NOUN
eurjchem-1844	529	6	.	.	PUNCT
eurjchem-1844	530	1	this	this	DET
eurjchem-1844	530	2	work	work	NOUN
eurjchem-1844	530	3	is	be	AUX
eurjchem-1844	530	4	published	publish	VERB
eurjchem-1844	530	5	and	and	CCONJ
eurjchem-1844	530	6	licensed	license	VERB
eurjchem-1844	530	7	by	by	ADP
eurjchem-1844	530	8	atlanta	atlanta	PROPN
eurjchem-1844	530	9	publishing	publishing	PROPN
eurjchem-1844	530	10	house	house	PROPN
eurjchem-1844	530	11	llc	llc	PROPN
eurjchem-1844	530	12	,	,	PUNCT
eurjchem-1844	530	13	atlanta	atlanta	PROPN
eurjchem-1844	530	14	,	,	PUNCT
eurjchem-1844	530	15	ga	ga	PROPN
eurjchem-1844	530	16	,	,	PUNCT
eurjchem-1844	530	17	usa	usa	PROPN
eurjchem-1844	530	18	.	.	PUNCT
eurjchem-1844	531	1	the	the	DET
eurjchem-1844	531	2	full	full	ADJ
eurjchem-1844	531	3	terms	term	NOUN
eurjchem-1844	531	4	of	of	ADP
eurjchem-1844	531	5	this	this	DET
eurjchem-1844	531	6	license	license	NOUN
eurjchem-1844	531	7	are	be	AUX
eurjchem-1844	531	8	available	available	ADJ
eurjchem-1844	531	9	at	at	ADP
eurjchem-1844	531	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-1844	531	11	and	and	CCONJ
eurjchem-1844	531	12	incorporate	incorporate	VERB
eurjchem-1844	531	13	the	the	DET
eurjchem-1844	531	14	creative	creative	ADJ
eurjchem-1844	531	15	commons	common	NOUN
eurjchem-1844	531	16	attribution	attribution	NOUN
eurjchem-1844	531	17	-	-	PUNCT
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eurjchem-1844	531	20	(	(	PUNCT
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eurjchem-1844	531	22	by	by	ADP
eurjchem-1844	531	23	nc	nc	PROPN
eurjchem-1844	531	24	)	)	PUNCT
eurjchem-1844	531	25	(	(	PUNCT
eurjchem-1844	531	26	international	international	ADJ
eurjchem-1844	531	27	,	,	PUNCT
eurjchem-1844	531	28	v4.0	v4.0	NOUN
eurjchem-1844	531	29	)	)	PUNCT
eurjchem-1844	531	30	license	license	NOUN
eurjchem-1844	531	31	(	(	PUNCT
eurjchem-1844	531	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-1844	531	33	)	)	PUNCT
eurjchem-1844	531	34	.	.	PUNCT
eurjchem-1844	532	1	by	by	ADP
eurjchem-1844	532	2	accessing	access	VERB
eurjchem-1844	532	3	the	the	DET
eurjchem-1844	532	4	work	work	NOUN
eurjchem-1844	532	5	,	,	PUNCT
eurjchem-1844	532	6	you	you	PRON
eurjchem-1844	532	7	hereby	hereby	ADV
eurjchem-1844	532	8	accept	accept	VERB
eurjchem-1844	532	9	the	the	DET
eurjchem-1844	532	10	terms	term	NOUN
eurjchem-1844	532	11	.	.	PUNCT
eurjchem-1844	533	1	this	this	PRON
eurjchem-1844	533	2	is	be	AUX
eurjchem-1844	533	3	an	an	DET
eurjchem-1844	533	4	open	open	ADJ
eurjchem-1844	533	5	access	access	NOUN
eurjchem-1844	533	6	article	article	NOUN
eurjchem-1844	533	7	distributed	distribute	VERB
eurjchem-1844	533	8	under	under	ADP
eurjchem-1844	533	9	the	the	DET
eurjchem-1844	533	10	terms	term	NOUN
eurjchem-1844	533	11	and	and	CCONJ
eurjchem-1844	533	12	conditions	condition	NOUN
eurjchem-1844	533	13	of	of	ADP
eurjchem-1844	533	14	the	the	DET
eurjchem-1844	533	15	cc	cc	PROPN
eurjchem-1844	533	16	by	by	ADP
eurjchem-1844	533	17	nc	nc	PROPN
eurjchem-1844	533	18	license	license	PROPN
eurjchem-1844	533	19	,	,	PUNCT
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eurjchem-1844	533	22	unrestricted	unrestricted	ADJ
eurjchem-1844	533	23	non	non	ADJ
eurjchem-1844	533	24	-	-	ADJ
eurjchem-1844	533	25	commercial	commercial	ADJ
eurjchem-1844	533	26	use	use	NOUN
eurjchem-1844	533	27	,	,	PUNCT
eurjchem-1844	533	28	distribution	distribution	NOUN
eurjchem-1844	533	29	,	,	PUNCT
eurjchem-1844	533	30	and	and	CCONJ
eurjchem-1844	533	31	reproduction	reproduction	NOUN
eurjchem-1844	533	32	in	in	ADP
eurjchem-1844	533	33	any	any	DET
eurjchem-1844	533	34	medium	medium	NOUN
eurjchem-1844	533	35	,	,	PUNCT
eurjchem-1844	533	36	provided	provide	VERB
eurjchem-1844	533	37	the	the	DET
eurjchem-1844	533	38	original	original	ADJ
eurjchem-1844	533	39	work	work	NOUN
eurjchem-1844	533	40	is	be	AUX
eurjchem-1844	533	41	properly	properly	ADV
eurjchem-1844	533	42	cited	cite	VERB
eurjchem-1844	533	43	without	without	ADP
eurjchem-1844	533	44	any	any	DET
eurjchem-1844	533	45	further	further	ADJ
eurjchem-1844	533	46	permission	permission	NOUN
eurjchem-1844	533	47	from	from	ADP
eurjchem-1844	533	48	atlanta	atlanta	PROPN
eurjchem-1844	533	49	publishing	publishing	PROPN
eurjchem-1844	533	50	house	house	PROPN
eurjchem-1844	533	51	llc	llc	PROPN
eurjchem-1844	533	52	(	(	PUNCT
eurjchem-1844	533	53	european	european	PROPN
eurjchem-1844	533	54	journal	journal	PROPN
eurjchem-1844	533	55	of	of	ADP
eurjchem-1844	533	56	chemistry	chemistry	NOUN
eurjchem-1844	533	57	)	)	PUNCT
eurjchem-1844	533	58	.	.	PUNCT
eurjchem-1844	534	1	no	no	DET
eurjchem-1844	534	2	use	use	NOUN
eurjchem-1844	534	3	,	,	PUNCT
eurjchem-1844	534	4	distribution	distribution	NOUN
eurjchem-1844	534	5	or	or	CCONJ
eurjchem-1844	534	6	reproduction	reproduction	NOUN
eurjchem-1844	534	7	is	be	AUX
eurjchem-1844	534	8	permitted	permit	VERB
eurjchem-1844	534	9	which	which	PRON
eurjchem-1844	534	10	does	do	AUX
eurjchem-1844	534	11	not	not	PART
eurjchem-1844	534	12	comply	comply	VERB
eurjchem-1844	534	13	with	with	ADP
eurjchem-1844	534	14	these	these	DET
eurjchem-1844	534	15	terms	term	NOUN
eurjchem-1844	534	16	.	.	PUNCT
eurjchem-1844	535	1	permissions	permission	NOUN
eurjchem-1844	535	2	for	for	ADP
eurjchem-1844	535	3	commercial	commercial	ADJ
eurjchem-1844	535	4	use	use	NOUN
eurjchem-1844	535	5	of	of	ADP
eurjchem-1844	535	6	this	this	DET
eurjchem-1844	535	7	work	work	NOUN
eurjchem-1844	535	8	beyond	beyond	ADP
eurjchem-1844	535	9	the	the	DET
eurjchem-1844	535	10	scope	scope	NOUN
eurjchem-1844	535	11	of	of	ADP
eurjchem-1844	535	12	the	the	DET
eurjchem-1844	535	13	license	license	NOUN
eurjchem-1844	535	14	(	(	PUNCT
eurjchem-1844	535	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-1844	535	16	)	)	PUNCT
eurjchem-1844	535	17	are	be	AUX
eurjchem-1844	535	18	administered	administer	VERB
eurjchem-1844	535	19	by	by	ADP
eurjchem-1844	535	20	atlanta	atlanta	PROPN
eurjchem-1844	535	21	publishing	publishing	PROPN
eurjchem-1844	535	22	house	house	PROPN
eurjchem-1844	535	23	llc	llc	PROPN
eurjchem-1844	535	24	(	(	PUNCT
eurjchem-1844	535	25	european	european	PROPN
eurjchem-1844	535	26	journal	journal	PROPN
eurjchem-1844	535	27	of	of	ADP
eurjchem-1844	535	28	chemistry	chemistry	NOUN
eurjchem-1844	535	29	)	)	PUNCT
eurjchem-1844	535	30	.	.	PUNCT
eurjchem-1844	536	1	2019	2019	NUM
eurjchem-1844	536	2	–	–	PUNCT
eurjchem-1844	536	3	european	european	ADJ
eurjchem-1844	536	4	journal	journal	NOUN
eurjchem-1844	536	5	of	of	ADP
eurjchem-1844	536	6	chemistry	chemistry	NOUN
eurjchem-1844	536	7	–	–	PUNCT
eurjchem-1844	536	8	cc	cc	NOUN
eurjchem-1844	536	9	by	by	ADP
eurjchem-1844	536	10	nc	nc	PROPN
eurjchem-1844	536	11	–	–	PUNCT
eurjchem-1844	536	12	doi	doi	NOUN
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eurjchem-1844	536	16	eurjchem.10.4.281	eurjchem.10.4.281	NOUN
eurjchem-1844	536	17	-	-	SYM
eurjchem-1844	536	18	294.1844	294.1844	NUM
eurjchem-1844	536	19	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-1844	536	20	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-1844	536	21	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-1844	536	22	1	1	NUM
eurjchem-1844	536	23	.	.	PUNCT
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eurjchem-1844	536	26	.	.	PUNCT
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eurjchem-1844	536	28	2.1	2.1	NUM
eurjchem-1844	536	29	.	.	PUNCT
eurjchem-1844	537	1	synthesis	synthesis	NOUN
eurjchem-1844	537	2	2.2	2.2	NUM
eurjchem-1844	537	3	.	.	PUNCT
eurjchem-1844	538	1	x	x	X
eurjchem-1844	538	2	-	-	PUNCT
eurjchem-1844	538	3	ray	ray	NOUN
eurjchem-1844	538	4	crystallography	crystallography	NOUN
eurjchem-1844	538	5	2.3	2.3	NUM
eurjchem-1844	538	6	.	.	PUNCT
eurjchem-1844	539	1	hirshfeld	hirshfeld	PROPN
eurjchem-1844	539	2	surface	surface	PROPN
eurjchem-1844	539	3	calculations	calculation	NOUN
eurjchem-1844	539	4	2.4	2.4	NUM
eurjchem-1844	539	5	.	.	PUNCT
eurjchem-1844	540	1	uv	uv	NOUN
eurjchem-1844	540	2	absorption	absorption	NOUN
eurjchem-1844	540	3	spectroscopy	spectroscopy	VERB
eurjchem-1844	540	4	2.5	2.5	NUM
eurjchem-1844	540	5	.	.	PUNCT
eurjchem-1844	541	1	cyclic	cyclic	ADJ
eurjchem-1844	541	2	voltammetry	voltammetry	NOUN
eurjchem-1844	541	3	(	(	PUNCT
eurjchem-1844	541	4	cv	cv	PROPN
eurjchem-1844	541	5	)	)	PUNCT
eurjchem-1844	541	6	2.6	2.6	NUM
eurjchem-1844	541	7	.	.	PUNCT
eurjchem-1844	542	1	density	density	NOUN
eurjchem-1844	542	2	functional	functional	ADJ
eurjchem-1844	542	3	theory	theory	NOUN
eurjchem-1844	542	4	(	(	PUNCT
eurjchem-1844	542	5	dft	dft	NOUN
eurjchem-1844	542	6	)	)	PUNCT
eurjchem-1844	542	7	calculations	calculation	NOUN
eurjchem-1844	542	8	2.7	2.7	NUM
eurjchem-1844	542	9	.	.	PUNCT
eurjchem-1844	543	1	molecular	molecular	ADJ
eurjchem-1844	543	2	electrostatic	electrostatic	ADJ
eurjchem-1844	543	3	potential	potential	ADJ
eurjchem-1844	543	4	3	3	NUM
eurjchem-1844	543	5	.	.	NOUN
eurjchem-1844	543	6	results	result	NOUN
eurjchem-1844	543	7	and	and	CCONJ
eurjchem-1844	543	8	discussion	discussion	NOUN
eurjchem-1844	543	9	3.1	3.1	NUM
eurjchem-1844	543	10	.	.	PUNCT
eurjchem-1844	544	1	description	description	NOUN
eurjchem-1844	544	2	of	of	ADP
eurjchem-1844	544	3	the	the	DET
eurjchem-1844	544	4	crystal	crystal	NOUN
eurjchem-1844	544	5	structure	structure	NOUN
eurjchem-1844	544	6	3.2	3.2	NUM
eurjchem-1844	544	7	.	.	PUNCT
eurjchem-1844	545	1	hirshfeld	hirshfeld	PROPN
eurjchem-1844	545	2	surface	surface	PROPN
eurjchem-1844	545	3	calculations	calculation	NOUN
eurjchem-1844	545	4	3.3	3.3	NUM
eurjchem-1844	545	5	.	.	PUNCT
eurjchem-1844	546	1	dft	dft	PROPN
eurjchem-1844	546	2	calculations	calculation	NOUN
eurjchem-1844	546	3	3.4	3.4	NUM
eurjchem-1844	546	4	.	.	PUNCT
eurjchem-1844	547	1	molecular	molecular	ADJ
eurjchem-1844	547	2	electrostatic	electrostatic	ADJ
eurjchem-1844	547	3	potential	potential	NOUN
eurjchem-1844	547	4	(	(	PUNCT
eurjchem-1844	547	5	mep	mep	PROPN
eurjchem-1844	547	6	)	)	PUNCT
eurjchem-1844	547	7	3.5	3.5	NUM
eurjchem-1844	547	8	.	.	PUNCT
eurjchem-1844	548	1	frontier	frontier	NOUN
eurjchem-1844	548	2	molecular	molecular	ADJ
eurjchem-1844	548	3	orbitals	orbital	NOUN
eurjchem-1844	548	4	3.6	3.6	NUM
eurjchem-1844	548	5	.	.	PUNCT
eurjchem-1844	549	1	electronic	electronic	ADJ
eurjchem-1844	549	2	absorption	absorption	NOUN
eurjchem-1844	549	3	spectra	spectra	NOUN
eurjchem-1844	549	4	3.6.1	3.6.1	NUM
eurjchem-1844	549	5	.	.	PUNCT
eurjchem-1844	550	1	the	the	DET
eurjchem-1844	550	2	theoretical	theoretical	ADJ
eurjchem-1844	550	3	electronic	electronic	ADJ
eurjchem-1844	550	4	absorption	absorption	NOUN
eurjchem-1844	550	5	spectrum	spectrum	NOUN
eurjchem-1844	550	6	of	of	ADP
eurjchem-1844	550	7	tmq	tmq	PROPN
eurjchem-1844	550	8	3.7	3.7	NUM
eurjchem-1844	550	9	.	.	PUNCT
eurjchem-1844	551	1	cyclic	cyclic	ADJ
eurjchem-1844	551	2	voltammetry	voltammetry	NOUN
eurjchem-1844	551	3	(	(	PUNCT
eurjchem-1844	551	4	cv	cv	PROPN
eurjchem-1844	551	5	)	)	PUNCT
eurjchem-1844	551	6	3.8	3.8	NUM
eurjchem-1844	551	7	.	.	PUNCT
eurjchem-1844	552	1	mulliken	mulliken	ADJ
eurjchem-1844	552	2	atomic	atomic	ADJ
eurjchem-1844	552	3	charges	charge	NOUN
eurjchem-1844	552	4	and	and	CCONJ
eurjchem-1844	552	5	natural	natural	ADJ
eurjchem-1844	552	6	charges	charge	NOUN
eurjchem-1844	552	7	3.9	3.9	NUM
eurjchem-1844	552	8	.	.	PUNCT
eurjchem-1844	553	1	nbo	nbo	PROPN
eurjchem-1844	553	2	analysis	analysis	NOUN
eurjchem-1844	553	3	4	4	NUM
eurjchem-1844	553	4	.	.	PUNCT
eurjchem-1844	554	1	conclusions	conclusion	NOUN
eurjchem-1844	554	2	acknowledgements	acknowledgement	NOUN
eurjchem-1844	554	3	supporting	support	VERB
eurjchem-1844	554	4	information	information	NOUN
eurjchem-1844	554	5	disclosure	disclosure	NOUN
eurjchem-1844	554	6	statement	statement	NOUN
eurjchem-1844	554	7	funding	fund	VERB
eurjchem-1844	554	8	orcid	orcid	PROPN
eurjchem-1844	554	9	references	reference	NOUN
eurjchem-1844	554	10	printfield10	printfield10	NOUN
eurjchem-1844	554	11	:	:	PUNCT
eurjchem-1844	554	12	printfield11	printfield11	NOUN
eurjchem-1844	554	13	:	:	PUNCT
eurjchem-1844	554	14	printfield12	printfield12	PROPN
eurjchem-1844	554	15	:	:	PUNCT
eurjchem-1844	554	16	printfield13	printfield13	VERB
eurjchem-1844	554	17	:	:	PUNCT
eurjchem-1844	554	18	printfield14	printfield14	NOUN
eurjchem-1844	554	19	:	:	PUNCT
eurjchem-1844	554	20	printfield15	printfield15	NOUN
eurjchem-1844	554	21	:	:	PUNCT
eurjchem-1844	554	22	printfield16	printfield16	ADJ
eurjchem-1844	554	23	:	:	PUNCT
eurjchem-1844	554	24	printfield17	printfield17	NOUN
eurjchem-1844	554	25	:	:	PUNCT
eurjchem-1844	554	26	printfield18	printfield18	NOUN
eurjchem-1844	554	27	:	:	PUNCT
eurjchem-1844	554	28	printfield19	printfield19	NOUN
eurjchem-1844	554	29	:	:	PUNCT
eurjchem-1844	554	30	printfield110	printfield110	PROPN
eurjchem-1844	554	31	:	:	PUNCT
eurjchem-1844	554	32	printfield111	printfield111	PROPN
eurjchem-1844	554	33	:	:	PUNCT
eurjchem-1844	554	34	printfield112	printfield112	PROPN
eurjchem-1844	554	35	:	:	PUNCT
eurjchem-1844	554	36	printfield113	printfield113	ADJ
eurjchem-1844	554	37	:	:	PUNCT
eurjchem-1844	554	38	printfield20	printfield20	PROPN
eurjchem-1844	554	39	:	:	PUNCT
eurjchem-1844	554	40	printfield21	printfield21	ADJ
eurjchem-1844	554	41	:	:	PUNCT
eurjchem-1844	554	42	printfield22	printfield22	NOUN
eurjchem-1844	554	43	:	:	PUNCT
eurjchem-1844	554	44	printfield23	printfield23	NOUN
eurjchem-1844	554	45	:	:	PUNCT
eurjchem-1844	554	46	printfield24	printfield24	NOUN
eurjchem-1844	554	47	:	:	PUNCT
eurjchem-1844	554	48	printfield25	printfield25	NOUN
eurjchem-1844	554	49	:	:	PUNCT
eurjchem-1844	554	50	printfield26	printfield26	ADJ
eurjchem-1844	554	51	:	:	PUNCT
eurjchem-1844	554	52	printfield27	printfield27	NOUN
eurjchem-1844	554	53	:	:	PUNCT
eurjchem-1844	554	54	printfield28	printfield28	NOUN
eurjchem-1844	554	55	:	:	PUNCT
eurjchem-1844	554	56	printfield29	printfield29	ADV
eurjchem-1844	554	57	:	:	PUNCT
eurjchem-1844	554	58	printfield210	printfield210	PROPN
eurjchem-1844	554	59	:	:	PUNCT
eurjchem-1844	554	60	printfield211	printfield211	PROPN
eurjchem-1844	554	61	:	:	PUNCT
eurjchem-1844	554	62	printfield212	printfield212	PROPN
eurjchem-1844	554	63	:	:	PUNCT
eurjchem-1844	554	64	printfield213	printfield213	PROPN
eurjchem-1844	554	65	:	:	PUNCT