id	sid	tid	token	lemma	pos
bibechana-58684	1	1	bibechana	bibechana	PROPN
bibechana-58684	1	2	vol	vol	NOUN
bibechana-58684	1	3	.	.	PROPN
bibechana-58684	2	1	21	21	NUM
bibechana-58684	2	2	,	,	PUNCT
bibechana-58684	2	3	no	no	INTJ
bibechana-58684	2	4	.	.	NOUN
bibechana-58684	2	5	1	1	NUM
bibechana-58684	2	6	,	,	PUNCT
bibechana-58684	2	7	april	april	PROPN
bibechana-58684	2	8	2024	2024	NUM
bibechana-58684	2	9	,	,	PUNCT
bibechana-58684	2	10	23–36	23–36	NUM
bibechana-58684	2	11	issn	issn	PROPN
bibechana-58684	2	12	2091	2091	NUM
bibechana-58684	2	13	-	-	SYM
bibechana-58684	2	14	0762	0762	NUM
bibechana-58684	2	15	(	(	PUNCT
bibechana-58684	2	16	print	print	NOUN
bibechana-58684	2	17	)	)	PUNCT
bibechana-58684	2	18	,	,	PUNCT
bibechana-58684	2	19	2382	2382	NUM
bibechana-58684	2	20	-	-	SYM
bibechana-58684	2	21	5340	5340	NUM
bibechana-58684	2	22	(	(	PUNCT
bibechana-58684	2	23	online	online	ADJ
bibechana-58684	2	24	)	)	PUNCT
bibechana-58684	2	25	journal	journal	NOUN
bibechana-58684	2	26	homepage	homepage	NOUN
bibechana-58684	2	27	:	:	PUNCT
bibechana-58684	2	28	http://nepjol.info/index.php/bibechana	http://nepjol.info/index.php/bibechana	PROPN
bibechana-58684	2	29	publisher	publisher	NOUN
bibechana-58684	2	30	:	:	PUNCT
bibechana-58684	2	31	dept	dept	NOUN
bibechana-58684	2	32	.	.	PROPN
bibechana-58684	2	33	of	of	ADP
bibechana-58684	2	34	phys	phy	NOUN
bibechana-58684	2	35	.	.	PUNCT
bibechana-58684	2	36	,	,	PUNCT
bibechana-58684	2	37	mahendra	mahendra	PROPN
bibechana-58684	2	38	morang	morang	PROPN
bibechana-58684	2	39	a.	a.	PROPN
bibechana-58684	2	40	m.	m.	PROPN
bibechana-58684	2	41	campus	campus	PROPN
bibechana-58684	2	42	(	(	PUNCT
bibechana-58684	2	43	tribhuvan	tribhuvan	NOUN
bibechana-58684	2	44	university)biratnagar	university)biratnagar	PRON
bibechana-58684	3	1	an	an	DET
bibechana-58684	3	2	investigation	investigation	NOUN
bibechana-58684	3	3	of	of	ADP
bibechana-58684	3	4	vibrational	vibrational	ADJ
bibechana-58684	3	5	analysis	analysis	NOUN
bibechana-58684	3	6	,	,	PUNCT
bibechana-58684	3	7	thermodynamics	thermodynamic	NOUN
bibechana-58684	3	8	properties	property	NOUN
bibechana-58684	3	9	and	and	CCONJ
bibechana-58684	3	10	electronic	electronic	ADJ
bibechana-58684	3	11	properties	property	NOUN
bibechana-58684	3	12	of	of	ADP
bibechana-58684	3	13	formaldehyde	formaldehyde	NOUN
bibechana-58684	3	14	and	and	CCONJ
bibechana-58684	3	15	its	its	PRON
bibechana-58684	3	16	stretch	stretch	NOUN
bibechana-58684	3	17	by	by	ADP
bibechana-58684	3	18	substituent	substituent	NOUN
bibechana-58684	3	19	acetone	acetone	NOUN
bibechana-58684	3	20	,	,	PUNCT
bibechana-58684	3	21	acetyl	acetyl	NOUN
bibechana-58684	3	22	chloride	chloride	NOUN
bibechana-58684	3	23	and	and	CCONJ
bibechana-58684	3	24	methyl	methyl	NOUN
bibechana-58684	3	25	acetate	acetate	NOUN
bibechana-58684	3	26	using	use	VERB
bibechana-58684	3	27	first	first	ADJ
bibechana-58684	3	28	principles	principle	NOUN
bibechana-58684	3	29	analysis	analysis	NOUN
bibechana-58684	3	30	susmita	susmita	PROPN
bibechana-58684	3	31	limbu	limbu	PROPN
bibechana-58684	3	32	,	,	PUNCT
bibechana-58684	3	33	tulsi	tulsi	NOUN
bibechana-58684	3	34	ojha	ojha	PROPN
bibechana-58684	3	35	,	,	PUNCT
bibechana-58684	3	36	rishi	rishi	PROPN
bibechana-58684	3	37	ram	ram	PROPN
bibechana-58684	3	38	ghimire	ghimire	NOUN
bibechana-58684	3	39	,	,	PUNCT
bibechana-58684	3	40	krishna	krishna	PROPN
bibechana-58684	3	41	bahadur	bahadur	PROPN
bibechana-58684	3	42	rai∗	rai∗	ADP
bibechana-58684	3	43	department	department	PROPN
bibechana-58684	3	44	of	of	ADP
bibechana-58684	3	45	physics	physics	PROPN
bibechana-58684	3	46	,	,	PUNCT
bibechana-58684	3	47	patan	patan	ADJ
bibechana-58684	3	48	multiple	multiple	ADJ
bibechana-58684	3	49	campus	campus	PROPN
bibechana-58684	3	50	,	,	PUNCT
bibechana-58684	3	51	tribhuvan	tribhuvan	PROPN
bibechana-58684	3	52	university	university	PROPN
bibechana-58684	3	53	,	,	PUNCT
bibechana-58684	3	54	nepal	nepal	ADJ
bibechana-58684	3	55	∗corresponding	∗corresponde	VERB
bibechana-58684	3	56	author	author	NOUN
bibechana-58684	3	57	.	.	PUNCT
bibechana-58684	4	1	email	email	NOUN
bibechana-58684	4	2	:	:	PUNCT
bibechana-58684	5	1	krishna.rai@pmc.tu.edu.np	krishna.rai@pmc.tu.edu.np	PROPN
bibechana-58684	5	2	abstract	abstract	ADV
bibechana-58684	5	3	this	this	DET
bibechana-58684	5	4	study	study	NOUN
bibechana-58684	5	5	finds	find	VERB
bibechana-58684	5	6	the	the	DET
bibechana-58684	5	7	equilibrium	equilibrium	NOUN
bibechana-58684	5	8	configuration	configuration	NOUN
bibechana-58684	5	9	,	,	PUNCT
bibechana-58684	5	10	vibrational	vibrational	ADJ
bibechana-58684	5	11	analysis	analysis	NOUN
bibechana-58684	5	12	,	,	PUNCT
bibechana-58684	5	13	thermodynamic	thermodynamic	ADJ
bibechana-58684	5	14	properties	property	NOUN
bibechana-58684	5	15	,	,	PUNCT
bibechana-58684	5	16	and	and	CCONJ
bibechana-58684	5	17	electronic	electronic	ADJ
bibechana-58684	5	18	properties	property	NOUN
bibechana-58684	5	19	of	of	ADP
bibechana-58684	5	20	formaldehyde	formaldehyde	NOUN
bibechana-58684	5	21	and	and	CCONJ
bibechana-58684	5	22	its	its	PRON
bibechana-58684	5	23	derivatives	derivative	NOUN
bibechana-58684	5	24	,	,	PUNCT
bibechana-58684	5	25	namely	namely	ADV
bibechana-58684	5	26	acetone	acetone	NOUN
bibechana-58684	5	27	,	,	PUNCT
bibechana-58684	5	28	acetyl	acetyl	NOUN
bibechana-58684	5	29	chloride	chloride	NOUN
bibechana-58684	5	30	,	,	PUNCT
bibechana-58684	5	31	and	and	CCONJ
bibechana-58684	5	32	methyl	methyl	NOUN
bibechana-58684	5	33	acetate	acetate	NOUN
bibechana-58684	5	34	,	,	PUNCT
bibechana-58684	5	35	using	use	VERB
bibechana-58684	5	36	first	first	ADJ
bibechana-58684	5	37	principles	principle	NOUN
bibechana-58684	5	38	analysis	analysis	NOUN
bibechana-58684	5	39	.	.	PUNCT
bibechana-58684	6	1	it	it	PRON
bibechana-58684	6	2	emphasizes	emphasize	VERB
bibechana-58684	6	3	the	the	DET
bibechana-58684	6	4	impact	impact	NOUN
bibechana-58684	6	5	of	of	ADP
bibechana-58684	6	6	substituents	substituent	NOUN
bibechana-58684	6	7	on	on	ADP
bibechana-58684	6	8	the	the	DET
bibechana-58684	6	9	carbonyl	carbonyl	NOUN
bibechana-58684	6	10	group	group	NOUN
bibechana-58684	6	11	and	and	CCONJ
bibechana-58684	6	12	the	the	DET
bibechana-58684	6	13	need	need	NOUN
bibechana-58684	6	14	for	for	ADP
bibechana-58684	6	15	this	this	DET
bibechana-58684	6	16	comprehensive	comprehensive	ADJ
bibechana-58684	6	17	analysis	analysis	NOUN
bibechana-58684	6	18	.	.	PUNCT
bibechana-58684	7	1	the	the	DET
bibechana-58684	7	2	computational	computational	ADJ
bibechana-58684	7	3	methods	method	NOUN
bibechana-58684	7	4	employed	employ	VERB
bibechana-58684	7	5	in	in	ADP
bibechana-58684	7	6	this	this	DET
bibechana-58684	7	7	work	work	NOUN
bibechana-58684	7	8	are	be	AUX
bibechana-58684	7	9	gaussian	gaussian	PROPN
bibechana-58684	7	10	dft	dft	PROPN
bibechana-58684	7	11	,	,	PUNCT
bibechana-58684	7	12	gausssum	gausssum	NOUN
bibechana-58684	7	13	and	and	CCONJ
bibechana-58684	7	14	moltran	moltran	NOUN
bibechana-58684	7	15	calculations	calculation	NOUN
bibechana-58684	7	16	.	.	PUNCT
bibechana-58684	8	1	for	for	ADP
bibechana-58684	8	2	formaldehyde	formaldehyde	NOUN
bibechana-58684	8	3	,	,	PUNCT
bibechana-58684	8	4	the	the	DET
bibechana-58684	8	5	optimization	optimization	NOUN
bibechana-58684	8	6	step	step	NOUN
bibechana-58684	8	7	starts	start	VERB
bibechana-58684	8	8	from	from	ADP
bibechana-58684	8	9	the	the	DET
bibechana-58684	8	10	energy	energy	NOUN
bibechana-58684	8	11	of	of	ADP
bibechana-58684	8	12	-114.51282	-114.51282	NOUN
bibechana-58684	8	13	hartree	hartree	NOUN
bibechana-58684	8	14	and	and	CCONJ
bibechana-58684	8	15	gets	get	AUX
bibechana-58684	8	16	optimized	optimize	VERB
bibechana-58684	8	17	in	in	ADP
bibechana-58684	8	18	the	the	DET
bibechana-58684	8	19	energy	energy	NOUN
bibechana-58684	8	20	-114.5129634	-114.5129634	PROPN
bibechana-58684	8	21	hartree	hartree	NOUN
bibechana-58684	8	22	.	.	PUNCT
bibechana-58684	9	1	similarly	similarly	ADV
bibechana-58684	9	2	for	for	ADP
bibechana-58684	9	3	acetone	acetone	NOUN
bibechana-58684	9	4	,	,	PUNCT
bibechana-58684	9	5	acetyl	acetyl	NOUN
bibechana-58684	9	6	chloride	chloride	NOUN
bibechana-58684	9	7	and	and	CCONJ
bibechana-58684	9	8	methyl	methyl	NOUN
bibechana-58684	9	9	acetate	acetate	NOUN
bibechana-58684	9	10	,	,	PUNCT
bibechana-58684	9	11	optimization	optimization	NOUN
bibechana-58684	9	12	step	step	NOUN
bibechana-58684	9	13	start	start	VERB
bibechana-58684	9	14	from	from	ADP
bibechana-58684	9	15	-193.74375	-193.74375	ADJ
bibechana-58684	9	16	hartree	hartree	NOUN
bibechana-58684	9	17	,	,	PUNCT
bibechana-58684	9	18	-613.26	-613.26	PROPN
bibechana-58684	9	19	hartree	hartree	NOUN
bibechana-58684	9	20	,	,	PUNCT
bibechana-58684	9	21	-266.805	-266.805	PROPN
bibechana-58684	9	22	hartree	hartree	VERB
bibechana-58684	9	23	and	and	CCONJ
bibechana-58684	9	24	gets	get	AUX
bibechana-58684	9	25	optimized	optimize	VERB
bibechana-58684	9	26	in	in	ADP
bibechana-58684	9	27	the	the	DET
bibechana-58684	9	28	energy	energy	NOUN
bibechana-58684	9	29	-193.1744033	-193.1744033	PROPN
bibechana-58684	9	30	hartree	hartree	NOUN
bibechana-58684	9	31	,	,	PUNCT
bibechana-58684	9	32	-613.2941798	-613.2941798	NOUN
bibechana-58684	9	33	hartree	hartree	NOUN
bibechana-58684	9	34	,	,	PUNCT
bibechana-58684	9	35	266.8358066	266.8358066	NUM
bibechana-58684	9	36	hartree	hartree	NOUN
bibechana-58684	9	37	respectively	respectively	ADV
bibechana-58684	9	38	.	.	PUNCT
bibechana-58684	10	1	infrared	infrared	PROPN
bibechana-58684	10	2	(	(	PUNCT
bibechana-58684	10	3	ir	ir	NOUN
bibechana-58684	10	4	)	)	PUNCT
bibechana-58684	10	5	spectroscopy	spectroscopy	NOUN
bibechana-58684	10	6	is	be	AUX
bibechana-58684	10	7	used	use	VERB
bibechana-58684	10	8	to	to	PART
bibechana-58684	10	9	analyze	analyze	VERB
bibechana-58684	10	10	vibrational	vibrational	ADJ
bibechana-58684	10	11	frequencies	frequency	NOUN
bibechana-58684	10	12	.	.	PUNCT
bibechana-58684	11	1	the	the	DET
bibechana-58684	11	2	c	c	NOUN
bibechana-58684	11	3	-	-	PUNCT
bibechana-58684	11	4	h	h	NOUN
bibechana-58684	11	5	and	and	CCONJ
bibechana-58684	11	6	c	c	NOUN
bibechana-58684	11	7	=	=	NOUN
bibechana-58684	11	8	o	o	NOUN
bibechana-58684	11	9	vibrations	vibration	NOUN
bibechana-58684	11	10	are	be	AUX
bibechana-58684	11	11	highlighted	highlight	VERB
bibechana-58684	11	12	,	,	PUNCT
bibechana-58684	11	13	showing	show	VERB
bibechana-58684	11	14	characteristic	characteristic	ADJ
bibechana-58684	11	15	peaks	peak	NOUN
bibechana-58684	11	16	for	for	ADP
bibechana-58684	11	17	each	each	DET
bibechana-58684	11	18	compound	compound	NOUN
bibechana-58684	11	19	.	.	PUNCT
bibechana-58684	12	1	heat	heat	NOUN
bibechana-58684	12	2	capacity	capacity	NOUN
bibechana-58684	12	3	at	at	ADP
bibechana-58684	12	4	constant	constant	ADJ
bibechana-58684	12	5	volume	volume	NOUN
bibechana-58684	12	6	,	,	PUNCT
bibechana-58684	12	7	heat	heat	NOUN
bibechana-58684	12	8	capacity	capacity	NOUN
bibechana-58684	12	9	at	at	ADP
bibechana-58684	12	10	constant	constant	ADJ
bibechana-58684	12	11	pressure	pressure	NOUN
bibechana-58684	12	12	,	,	PUNCT
bibechana-58684	12	13	internal	internal	ADJ
bibechana-58684	12	14	energy	energy	NOUN
bibechana-58684	12	15	,	,	PUNCT
bibechana-58684	12	16	enthalpy	enthalpy	NOUN
bibechana-58684	12	17	,	,	PUNCT
bibechana-58684	12	18	entropy	entropy	PROPN
bibechana-58684	12	19	and	and	CCONJ
bibechana-58684	12	20	gibb	gibb	PROPN
bibechana-58684	12	21	’s	’s	PART
bibechana-58684	12	22	free	free	ADJ
bibechana-58684	12	23	energy	energy	NOUN
bibechana-58684	12	24	change	change	NOUN
bibechana-58684	12	25	with	with	ADP
bibechana-58684	12	26	change	change	NOUN
bibechana-58684	12	27	in	in	ADP
bibechana-58684	12	28	temperature	temperature	NOUN
bibechana-58684	12	29	.	.	PUNCT
bibechana-58684	13	1	among	among	ADP
bibechana-58684	13	2	the	the	DET
bibechana-58684	13	3	derivative	derivative	NOUN
bibechana-58684	13	4	of	of	ADP
bibechana-58684	13	5	formaldehyde	formaldehyde	NOUN
bibechana-58684	13	6	,	,	PUNCT
bibechana-58684	13	7	methyl	methyl	NOUN
bibechana-58684	13	8	acetate	acetate	NOUN
bibechana-58684	13	9	has	have	VERB
bibechana-58684	13	10	the	the	DET
bibechana-58684	13	11	highest	high	ADJ
bibechana-58684	13	12	energy	energy	NOUN
bibechana-58684	13	13	gap	gap	NOUN
bibechana-58684	13	14	(	(	PUNCT
bibechana-58684	13	15	i.e.	i.e.	X
bibechana-58684	13	16	7.4222	7.4222	NUM
bibechana-58684	13	17	ev	ev	VERB
bibechana-58684	13	18	)	)	PUNCT
bibechana-58684	13	19	and	and	CCONJ
bibechana-58684	13	20	acetyl	acetyl	NOUN
bibechana-58684	13	21	chloride	chloride	NOUN
bibechana-58684	13	22	has	have	VERB
bibechana-58684	13	23	the	the	DET
bibechana-58684	13	24	small	small	ADJ
bibechana-58684	13	25	energy	energy	NOUN
bibechana-58684	13	26	gap	gap	NOUN
bibechana-58684	13	27	(	(	PUNCT
bibechana-58684	13	28	i.e.	i.e.	X
bibechana-58684	13	29	5.6137	5.6137	NUM
bibechana-58684	13	30	ev	ev	NOUN
bibechana-58684	13	31	)	)	PUNCT
bibechana-58684	13	32	.	.	PUNCT
bibechana-58684	14	1	the	the	DET
bibechana-58684	14	2	chemical	chemical	ADJ
bibechana-58684	14	3	parameters	parameter	NOUN
bibechana-58684	14	4	like	like	ADP
bibechana-58684	14	5	ionization	ionization	NOUN
bibechana-58684	14	6	potential	potential	NOUN
bibechana-58684	14	7	,	,	PUNCT
bibechana-58684	14	8	electron	electron	NOUN
bibechana-58684	14	9	affinity	affinity	NOUN
bibechana-58684	14	10	,	,	PUNCT
bibechana-58684	14	11	chemical	chemical	NOUN
bibechana-58684	14	12	hardness	hardness	NOUN
bibechana-58684	14	13	,	,	PUNCT
bibechana-58684	14	14	chemical	chemical	NOUN
bibechana-58684	14	15	potential	potential	NOUN
bibechana-58684	14	16	,	,	PUNCT
bibechana-58684	14	17	electronegativity	electronegativity	NOUN
bibechana-58684	14	18	,	,	PUNCT
bibechana-58684	14	19	electrophilicity	electrophilicity	NOUN
bibechana-58684	14	20	index	index	NOUN
bibechana-58684	14	21	,	,	PUNCT
bibechana-58684	14	22	and	and	CCONJ
bibechana-58684	14	23	chemical	chemical	NOUN
bibechana-58684	14	24	softness	softness	NOUN
bibechana-58684	14	25	have	have	AUX
bibechana-58684	14	26	been	be	AUX
bibechana-58684	14	27	also	also	ADV
bibechana-58684	14	28	calculated	calculate	VERB
bibechana-58684	14	29	.	.	PUNCT
bibechana-58684	15	1	electrostatic	electrostatic	ADJ
bibechana-58684	15	2	potential	potential	ADJ
bibechana-58684	15	3	surfaces	surface	NOUN
bibechana-58684	15	4	,	,	PUNCT
bibechana-58684	15	5	molecular	molecular	ADJ
bibechana-58684	15	6	electrostatic	electrostatic	ADJ
bibechana-58684	15	7	potential	potential	NOUN
bibechana-58684	15	8	,	,	PUNCT
bibechana-58684	15	9	and	and	CCONJ
bibechana-58684	15	10	electron	electron	NOUN
bibechana-58684	15	11	density	density	NOUN
bibechana-58684	15	12	are	be	AUX
bibechana-58684	15	13	visualized	visualize	VERB
bibechana-58684	15	14	to	to	PART
bibechana-58684	15	15	understand	understand	VERB
bibechana-58684	15	16	charge	charge	NOUN
bibechana-58684	15	17	distribution	distribution	NOUN
bibechana-58684	15	18	and	and	CCONJ
bibechana-58684	15	19	reactivity	reactivity	NOUN
bibechana-58684	15	20	regions	region	NOUN
bibechana-58684	15	21	.	.	PUNCT
bibechana-58684	16	1	density	density	NOUN
bibechana-58684	16	2	of	of	ADP
bibechana-58684	16	3	state	state	NOUN
bibechana-58684	16	4	spectra	spectra	PROPN
bibechana-58684	16	5	illustrate	illustrate	VERB
bibechana-58684	16	6	the	the	DET
bibechana-58684	16	7	density	density	NOUN
bibechana-58684	16	8	of	of	ADP
bibechana-58684	16	9	electron	electron	NOUN
bibechana-58684	16	10	states	state	NOUN
bibechana-58684	16	11	per	per	ADP
bibechana-58684	16	12	unit	unit	NOUN
bibechana-58684	16	13	energy	energy	NOUN
bibechana-58684	16	14	.	.	PUNCT
bibechana-58684	17	1	keywords	keyword	VERB
bibechana-58684	17	2	density	density	NOUN
bibechana-58684	17	3	functional	functional	ADJ
bibechana-58684	17	4	theory	theory	NOUN
bibechana-58684	17	5	,	,	PUNCT
bibechana-58684	17	6	electrostatic	electrostatic	ADJ
bibechana-58684	17	7	potential	potential	NOUN
bibechana-58684	17	8	,	,	PUNCT
bibechana-58684	17	9	homo	homo	NOUN
bibechana-58684	17	10	-	-	PUNCT
bibechana-58684	17	11	lumo	lumo	NOUN
bibechana-58684	17	12	,	,	PUNCT
bibechana-58684	17	13	ir	ir	PROPN
bibechana-58684	17	14	spectroscopy	spectroscopy	NOUN
bibechana-58684	17	15	,	,	PUNCT
bibechana-58684	17	16	thermodynamic	thermodynamic	ADJ
bibechana-58684	17	17	properties	property	NOUN
bibechana-58684	17	18	,	,	PUNCT
bibechana-58684	17	19	density	density	NOUN
bibechana-58684	17	20	of	of	ADP
bibechana-58684	17	21	state	state	NOUN
bibechana-58684	17	22	.	.	PUNCT
bibechana-58684	18	1	article	article	NOUN
bibechana-58684	18	2	information	information	PROPN
bibechana-58684	18	3	manuscript	manuscript	PROPN
bibechana-58684	18	4	received	receive	VERB
bibechana-58684	18	5	:	:	PUNCT
bibechana-58684	18	6	september	september	PROPN
bibechana-58684	18	7	20	20	NUM
bibechana-58684	18	8	,	,	PUNCT
bibechana-58684	18	9	2023	2023	NUM
bibechana-58684	18	10	;	;	PUNCT
bibechana-58684	18	11	revised	revise	VERB
bibechana-58684	18	12	:	:	PUNCT
bibechana-58684	18	13	december	december	PROPN
bibechana-58684	18	14	10	10	NUM
bibechana-58684	18	15	,	,	PUNCT
bibechana-58684	18	16	2023	2023	NUM
bibechana-58684	18	17	;	;	PUNCT
bibechana-58684	18	18	accepted	accept	VERB
bibechana-58684	18	19	:	:	PUNCT
bibechana-58684	18	20	december	december	PROPN
bibechana-58684	18	21	16	16	NUM
bibechana-58684	18	22	,	,	PUNCT
bibechana-58684	18	23	2023	2023	NUM
bibechana-58684	18	24	doi	doi	X
bibechana-58684	18	25	https://doi.org/10.3126/bibechana.v21i1.58684	https://doi.org/10.3126/bibechana.v21i1.58684	NOUN
bibechana-58684	18	26	this	this	DET
bibechana-58684	18	27	work	work	NOUN
bibechana-58684	18	28	is	be	AUX
bibechana-58684	18	29	licensed	license	VERB
bibechana-58684	18	30	under	under	ADP
bibechana-58684	18	31	the	the	DET
bibechana-58684	18	32	creative	creative	ADJ
bibechana-58684	18	33	commons	common	NOUN
bibechana-58684	18	34	cc	cc	ADP
bibechana-58684	18	35	by	by	ADP
bibechana-58684	18	36	-	-	PUNCT
bibechana-58684	18	37	nc	nc	NOUN
bibechana-58684	18	38	license	license	NOUN
bibechana-58684	18	39	.	.	PUNCT
bibechana-58684	19	1	https://creativecommons	https://creativecommon	NOUN
bibechana-58684	19	2	.	.	PUNCT
bibechana-58684	19	3	org	org	ADJ
bibechana-58684	19	4	/	/	SYM
bibechana-58684	19	5	licenses	license	NOUN
bibechana-58684	19	6	/	/	SYM
bibechana-58684	19	7	by	by	ADP
bibechana-58684	19	8	-	-	PUNCT
bibechana-58684	19	9	nc/4.0/	nc/4.0/	NOUN
bibechana-58684	19	10	23	23	NUM
bibechana-58684	19	11	http://nepjol.info/index.php/bibechana	http://nepjol.info/index.php/bibechana	PROPN
bibechana-58684	19	12	krishna.rai@pmc.tu.edu.np	krishna.rai@pmc.tu.edu.np	PROPN
bibechana-58684	19	13	https://doi.org/10.3126/bibechana.v21i1.58684	https://doi.org/10.3126/bibechana.v21i1.58684	NOUN
bibechana-58684	19	14	https://creativecommons.org/licenses/by-nc/4.0/	https://creativecommons.org/licenses/by-nc/4.0/	PROPN
bibechana-58684	19	15	https://creativecommons.org/licenses/by-nc/4.0/	https://creativecommons.org/licenses/by-nc/4.0/	PROPN
bibechana-58684	19	16	susmita	susmita	PROPN
bibechana-58684	19	17	limbu	limbu	PROPN
bibechana-58684	19	18	et	et	PROPN
bibechana-58684	20	1	al./	al./	ADV
bibechana-58684	20	2	bibechana	bibechana	PROPN
bibechana-58684	20	3	21	21	NUM
bibechana-58684	20	4	(	(	PUNCT
bibechana-58684	20	5	2024	2024	NUM
bibechana-58684	20	6	)	)	PUNCT
bibechana-58684	20	7	23	23	NUM
bibechana-58684	20	8	-	-	SYM
bibechana-58684	20	9	36	36	NUM
bibechana-58684	20	10	24	24	NUM
bibechana-58684	20	11	1	1	NUM
bibechana-58684	20	12	introduction	introduction	NOUN
bibechana-58684	20	13	formaldehyde	formaldehyde	NOUN
bibechana-58684	20	14	is	be	AUX
bibechana-58684	20	15	the	the	DET
bibechana-58684	20	16	first	first	ADJ
bibechana-58684	20	17	of	of	ADP
bibechana-58684	20	18	the	the	DET
bibechana-58684	20	19	series	series	NOUN
bibechana-58684	20	20	of	of	ADP
bibechana-58684	20	21	aliphatic	aliphatic	ADJ
bibechana-58684	20	22	aldehyde	aldehyde	NOUN
bibechana-58684	20	23	.	.	PUNCT
bibechana-58684	21	1	it	it	PRON
bibechana-58684	21	2	was	be	AUX
bibechana-58684	21	3	discovered	discover	VERB
bibechana-58684	21	4	by	by	ADP
bibechana-58684	21	5	butlerov	butlerov	NOUN
bibechana-58684	21	6	in	in	ADP
bibechana-58684	21	7	1859	1859	NUM
bibechana-58684	21	8	and	and	CCONJ
bibechana-58684	21	9	has	have	AUX
bibechana-58684	21	10	been	be	AUX
bibechana-58684	21	11	manufactured	manufacture	VERB
bibechana-58684	21	12	since	since	SCONJ
bibechana-58684	21	13	the	the	DET
bibechana-58684	21	14	beginning	beginning	NOUN
bibechana-58684	21	15	of	of	ADP
bibechana-58684	21	16	the	the	DET
bibechana-58684	21	17	twentieth	twentieth	ADJ
bibechana-58684	21	18	century	century	NOUN
bibechana-58684	21	19	.	.	PUNCT
bibechana-58684	22	1	at	at	ADP
bibechana-58684	22	2	ordinary	ordinary	ADJ
bibechana-58684	22	3	temperature	temperature	NOUN
bibechana-58684	22	4	formaldehyde	formaldehyde	NOUN
bibechana-58684	22	5	is	be	AUX
bibechana-58684	22	6	colorless	colorless	ADJ
bibechana-58684	22	7	gas	gas	NOUN
bibechana-58684	22	8	with	with	ADP
bibechana-58684	22	9	pungent	pungent	ADJ
bibechana-58684	22	10	odor	odor	NOUN
bibechana-58684	22	11	.	.	PUNCT
bibechana-58684	23	1	because	because	SCONJ
bibechana-58684	23	2	of	of	ADP
bibechana-58684	23	3	its	its	PRON
bibechana-58684	23	4	relatively	relatively	ADV
bibechana-58684	23	5	low	low	ADJ
bibechana-58684	23	6	cost	cost	NOUN
bibechana-58684	23	7	,	,	PUNCT
bibechana-58684	23	8	high	high	ADJ
bibechana-58684	23	9	purity	purity	NOUN
bibechana-58684	23	10	and	and	CCONJ
bibechana-58684	23	11	variety	variety	NOUN
bibechana-58684	23	12	of	of	ADP
bibechana-58684	23	13	chemical	chemical	NOUN
bibechana-58684	23	14	reactions	reaction	NOUN
bibechana-58684	23	15	,	,	PUNCT
bibechana-58684	23	16	formaldehyde	formaldehyde	NOUN
bibechana-58684	23	17	has	have	AUX
bibechana-58684	23	18	become	become	VERB
bibechana-58684	23	19	one	one	NUM
bibechana-58684	23	20	of	of	ADP
bibechana-58684	23	21	the	the	DET
bibechana-58684	23	22	world	world	NOUN
bibechana-58684	23	23	’s	’s	PART
bibechana-58684	23	24	most	most	ADV
bibechana-58684	23	25	important	important	ADJ
bibechana-58684	23	26	industrial	industrial	ADJ
bibechana-58684	23	27	and	and	CCONJ
bibechana-58684	23	28	research	research	NOUN
bibechana-58684	23	29	chemical	chemical	NOUN
bibechana-58684	23	30	.	.	PUNCT
bibechana-58684	24	1	its	its	PRON
bibechana-58684	24	2	biggest	big	ADJ
bibechana-58684	24	3	use	use	NOUN
bibechana-58684	24	4	is	be	AUX
bibechana-58684	24	5	in	in	ADP
bibechana-58684	24	6	the	the	DET
bibechana-58684	24	7	production	production	NOUN
bibechana-58684	24	8	of	of	ADP
bibechana-58684	24	9	industrial	industrial	ADJ
bibechana-58684	24	10	resins	resin	NOUN
bibechana-58684	24	11	,	,	PUNCT
bibechana-58684	24	12	urea	urea	NOUN
bibechana-58684	24	13	-	-	PUNCT
bibechana-58684	24	14	formaldehyde	formaldehyde	NOUN
bibechana-58684	24	15	,	,	PUNCT
bibechana-58684	24	16	phenol	phenol	ADJ
bibechana-58684	24	17	formaldehyde	formaldehyde	NOUN
bibechana-58684	24	18	and	and	CCONJ
bibechana-58684	24	19	melamine	melamine	ADJ
bibechana-58684	24	20	form	form	NOUN
bibechana-58684	24	21	aldehyde	aldehyde	NOUN
bibechana-58684	24	22	[	[	X
bibechana-58684	24	23	1–3	1–3	NOUN
bibechana-58684	24	24	]	]	X
bibechana-58684	24	25	.	.	PUNCT
bibechana-58684	25	1	formaldehyde	formaldehyde	NOUN
bibechana-58684	25	2	(	(	PUNCT
bibechana-58684	25	3	hcho	hcho	NOUN
bibechana-58684	25	4	)	)	PUNCT
bibechana-58684	25	5	is	be	AUX
bibechana-58684	25	6	a	a	DET
bibechana-58684	25	7	simple	simple	ADJ
bibechana-58684	25	8	organic	organic	ADJ
bibechana-58684	25	9	compound	compound	NOUN
bibechana-58684	25	10	consisting	consisting	NOUN
bibechana-58684	25	11	of	of	ADP
bibechana-58684	25	12	a	a	DET
bibechana-58684	25	13	carbon	carbon	NOUN
bibechana-58684	25	14	atom	atom	NOUN
bibechana-58684	25	15	bonded	bond	VERB
bibechana-58684	25	16	to	to	ADP
bibechana-58684	25	17	two	two	NUM
bibechana-58684	25	18	hydrogen	hydrogen	NOUN
bibechana-58684	25	19	atoms	atom	NOUN
bibechana-58684	25	20	with	with	ADP
bibechana-58684	25	21	single	single	ADJ
bibechana-58684	25	22	bond	bond	NOUN
bibechana-58684	25	23	and	and	CCONJ
bibechana-58684	25	24	an	an	DET
bibechana-58684	25	25	oxygen	oxygen	NOUN
bibechana-58684	25	26	atom	atom	NOUN
bibechana-58684	25	27	with	with	ADP
bibechana-58684	25	28	the	the	DET
bibechana-58684	25	29	carbon	carbon	NOUN
bibechana-58684	25	30	atom	atom	NOUN
bibechana-58684	25	31	in	in	ADP
bibechana-58684	25	32	the	the	DET
bibechana-58684	25	33	center	center	NOUN
bibechana-58684	25	34	,	,	PUNCT
bibechana-58684	25	35	forming	form	VERB
bibechana-58684	25	36	a	a	DET
bibechana-58684	25	37	carbonyl	carbonyl	NOUN
bibechana-58684	25	38	group	group	NOUN
bibechana-58684	25	39	(	(	PUNCT
bibechana-58684	25	40	c	c	NOUN
bibechana-58684	25	41	=	=	NOUN
bibechana-58684	25	42	o	o	NOUN
bibechana-58684	25	43	)	)	PUNCT
bibechana-58684	25	44	.	.	PUNCT
bibechana-58684	26	1	when	when	SCONJ
bibechana-58684	26	2	the	the	DET
bibechana-58684	26	3	formaldehyde	formaldehyde	NOUN
bibechana-58684	26	4	has	have	VERB
bibechana-58684	26	5	its	its	PRON
bibechana-58684	26	6	stretch	stretch	NOUN
bibechana-58684	26	7	by	by	ADP
bibechana-58684	26	8	substituent	substituent	NOUN
bibechana-58684	26	9	acetone	acetone	NOUN
bibechana-58684	26	10	,	,	PUNCT
bibechana-58684	26	11	acetyl	acetyl	NOUN
bibechana-58684	26	12	chloride	chloride	NOUN
bibechana-58684	26	13	,	,	PUNCT
bibechana-58684	26	14	and	and	CCONJ
bibechana-58684	26	15	methyl	methyl	NOUN
bibechana-58684	26	16	acetate	acetate	NOUN
bibechana-58684	26	17	,	,	PUNCT
bibechana-58684	26	18	the	the	DET
bibechana-58684	26	19	number	number	NOUN
bibechana-58684	26	20	of	of	ADP
bibechana-58684	26	21	effects	effect	NOUN
bibechana-58684	26	22	on	on	ADP
bibechana-58684	26	23	the	the	DET
bibechana-58684	26	24	vibrations	vibration	NOUN
bibechana-58684	26	25	,	,	PUNCT
bibechana-58684	26	26	electronic	electronic	ADJ
bibechana-58684	26	27	and	and	CCONJ
bibechana-58684	26	28	thermodynamic	thermodynamic	ADJ
bibechana-58684	26	29	properties	property	NOUN
bibechana-58684	26	30	appear	appear	VERB
bibechana-58684	26	31	on	on	ADP
bibechana-58684	26	32	the	the	DET
bibechana-58684	26	33	carbonyl	carbonyl	NOUN
bibechana-58684	26	34	group	group	NOUN
bibechana-58684	26	35	(	(	PUNCT
bibechana-58684	26	36	c	c	NOUN
bibechana-58684	26	37	=	=	NOUN
bibechana-58684	26	38	o	o	NOUN
bibechana-58684	26	39	)	)	PUNCT
bibechana-58684	26	40	.	.	PUNCT
bibechana-58684	27	1	acetone	acetone	NOUN
bibechana-58684	27	2	(	(	PUNCT
bibechana-58684	27	3	ch3coch3	ch3coch3	X
bibechana-58684	27	4	)	)	PUNCT
bibechana-58684	27	5	is	be	AUX
bibechana-58684	27	6	colorless	colorless	ADV
bibechana-58684	27	7	highly	highly	ADV
bibechana-58684	27	8	volatile	volatile	ADJ
bibechana-58684	27	9	and	and	CCONJ
bibechana-58684	27	10	flammable	flammable	ADJ
bibechana-58684	27	11	liquid	liquid	NOUN
bibechana-58684	27	12	with	with	ADP
bibechana-58684	27	13	pungent	pungent	ADJ
bibechana-58684	27	14	ordor	ordor	NOUN
bibechana-58684	27	15	.	.	PUNCT
bibechana-58684	28	1	acetyl	acetyl	NOUN
bibechana-58684	28	2	chloride	chloride	NOUN
bibechana-58684	28	3	(	(	PUNCT
bibechana-58684	28	4	ch3cocl	ch3cocl	NOUN
bibechana-58684	28	5	)	)	PUNCT
bibechana-58684	28	6	is	be	AUX
bibechana-58684	28	7	a	a	DET
bibechana-58684	28	8	reactive	reactive	ADJ
bibechana-58684	28	9	and	and	CCONJ
bibechana-58684	28	10	corrosive	corrosive	NOUN
bibechana-58684	28	11	.	.	PUNCT
bibechana-58684	29	1	methyl	methyl	PROPN
bibechana-58684	29	2	acetate	acetate	PROPN
bibechana-58684	29	3	(	(	PUNCT
bibechana-58684	29	4	ch3cooch3	ch3cooch3	ADJ
bibechana-58684	29	5	)	)	PUNCT
bibechana-58684	29	6	also	also	ADV
bibechana-58684	29	7	known	know	VERB
bibechana-58684	29	8	as	as	ADP
bibechana-58684	29	9	acetic	acetic	ADJ
bibechana-58684	29	10	acid	acid	NOUN
bibechana-58684	29	11	methyl	methyl	NOUN
bibechana-58684	29	12	ester	ester	NOUN
bibechana-58684	29	13	or	or	CCONJ
bibechana-58684	29	14	methyl	methyl	NOUN
bibechana-58684	29	15	ethanoate	ethanoate	NOUN
bibechana-58684	29	16	.	.	PUNCT
bibechana-58684	30	1	it	it	PRON
bibechana-58684	30	2	is	be	AUX
bibechana-58684	30	3	colorless	colorless	ADJ
bibechana-58684	30	4	,	,	PUNCT
bibechana-58684	30	5	flammable	flammable	ADJ
bibechana-58684	30	6	liquid	liquid	NOUN
bibechana-58684	30	7	with	with	ADP
bibechana-58684	30	8	a	a	DET
bibechana-58684	30	9	fruity	fruity	NOUN
bibechana-58684	30	10	ordor	ordor	NOUN
bibechana-58684	30	11	.	.	PUNCT
bibechana-58684	31	1	it	it	PRON
bibechana-58684	31	2	is	be	AUX
bibechana-58684	31	3	used	use	VERB
bibechana-58684	31	4	in	in	ADP
bibechana-58684	31	5	manufacture	manufacture	NOUN
bibechana-58684	31	6	of	of	ADP
bibechana-58684	31	7	flavors	flavor	NOUN
bibechana-58684	31	8	,	,	PUNCT
bibechana-58684	31	9	fragrances	fragrance	NOUN
bibechana-58684	31	10	and	and	CCONJ
bibechana-58684	31	11	pharmaceuticals	pharmaceutical	NOUN
bibechana-58684	31	12	[	[	X
bibechana-58684	31	13	4–6	4–6	X
bibechana-58684	31	14	]	]	X
bibechana-58684	31	15	.	.	PUNCT
bibechana-58684	32	1	the	the	DET
bibechana-58684	32	2	presence	presence	NOUN
bibechana-58684	32	3	of	of	ADP
bibechana-58684	32	4	the	the	DET
bibechana-58684	32	5	methyl	methyl	NOUN
bibechana-58684	32	6	(	(	PUNCT
bibechana-58684	32	7	ch3	ch3	PROPN
bibechana-58684	32	8	)	)	PUNCT
bibechana-58684	32	9	groups	group	NOUN
bibechana-58684	32	10	on	on	ADP
bibechana-58684	32	11	both	both	DET
bibechana-58684	32	12	sides	side	NOUN
bibechana-58684	32	13	of	of	ADP
bibechana-58684	32	14	the	the	DET
bibechana-58684	32	15	carbonyl	carbonyl	NOUN
bibechana-58684	32	16	group	group	NOUN
bibechana-58684	32	17	forms	form	VERB
bibechana-58684	32	18	the	the	DET
bibechana-58684	32	19	acetone	acetone	NOUN
bibechana-58684	32	20	.	.	PUNCT
bibechana-58684	33	1	acetyl	acetyl	NOUN
bibechana-58684	33	2	chloride	chloride	NOUN
bibechana-58684	33	3	is	be	AUX
bibechana-58684	33	4	an	an	DET
bibechana-58684	33	5	acyl	acyl	ADJ
bibechana-58684	33	6	chloride	chloride	NOUN
bibechana-58684	33	7	,	,	PUNCT
bibechana-58684	33	8	which	which	PRON
bibechana-58684	33	9	contains	contain	VERB
bibechana-58684	33	10	a	a	DET
bibechana-58684	33	11	carbonyl	carbonyl	NOUN
bibechana-58684	33	12	group	group	NOUN
bibechana-58684	33	13	attached	attach	VERB
bibechana-58684	33	14	to	to	ADP
bibechana-58684	33	15	a	a	DET
bibechana-58684	33	16	chlorine	chlorine	NOUN
bibechana-58684	33	17	atom	atom	NOUN
bibechana-58684	33	18	.	.	PUNCT
bibechana-58684	34	1	methyl	methyl	PROPN
bibechana-58684	34	2	acetate	acetate	PROPN
bibechana-58684	34	3	is	be	AUX
bibechana-58684	34	4	an	an	DET
bibechana-58684	34	5	ester	ester	NOUN
bibechana-58684	34	6	,	,	PUNCT
bibechana-58684	34	7	which	which	PRON
bibechana-58684	34	8	contains	contain	VERB
bibechana-58684	34	9	a	a	DET
bibechana-58684	34	10	carbonyl	carbonyl	NOUN
bibechana-58684	34	11	group	group	NOUN
bibechana-58684	34	12	bonded	bond	VERB
bibechana-58684	34	13	to	to	ADP
bibechana-58684	34	14	an	an	DET
bibechana-58684	34	15	oxygen	oxygen	NOUN
bibechana-58684	34	16	atom	atom	NOUN
bibechana-58684	34	17	.	.	PUNCT
bibechana-58684	35	1	gustav	gustav	PROPN
bibechana-58684	35	2	e.	e.	PROPN
bibechana-58684	35	3	lienhard	lienhard	PROPN
bibechana-58684	35	4	and	and	CCONJ
bibechana-58684	35	5	william	william	PROPN
bibechana-58684	35	6	p.	p.	PROPN
bibechana-58684	35	7	jencks	jenck	NOUN
bibechana-58684	35	8	investigate	investigate	VERB
bibechana-58684	35	9	the	the	DET
bibechana-58684	35	10	kinetics	kinetic	NOUN
bibechana-58684	35	11	and	and	CCONJ
bibechana-58684	35	12	mechanisms	mechanism	NOUN
bibechana-58684	35	13	of	of	ADP
bibechana-58684	35	14	thiol	thiol	ADJ
bibechana-58684	35	15	addition	addition	NOUN
bibechana-58684	35	16	to	to	ADP
bibechana-58684	35	17	carbonyl	carbonyl	NOUN
bibechana-58684	35	18	compounds	compound	NOUN
bibechana-58684	35	19	,	,	PUNCT
bibechana-58684	35	20	forming	form	VERB
bibechana-58684	35	21	hemithioacetals	hemithioacetal	NOUN
bibechana-58684	35	22	and	and	CCONJ
bibechana-58684	35	23	hemithioketals	hemithioketal	NOUN
bibechana-58684	35	24	[	[	X
bibechana-58684	35	25	7	7	NUM
bibechana-58684	35	26	]	]	PUNCT
bibechana-58684	35	27	.	.	PUNCT
bibechana-58684	36	1	carbonyl	carbonyl	NOUN
bibechana-58684	36	2	compounds	compound	NOUN
bibechana-58684	36	3	are	be	AUX
bibechana-58684	36	4	commonly	commonly	ADV
bibechana-58684	36	5	found	find	VERB
bibechana-58684	36	6	both	both	PRON
bibechana-58684	36	7	outdoors	outdoor	NOUN
bibechana-58684	36	8	and	and	CCONJ
bibechana-58684	36	9	indoors	indoor	NOUN
bibechana-58684	36	10	.	.	PUNCT
bibechana-58684	37	1	their	their	PRON
bibechana-58684	37	2	polar	polar	ADJ
bibechana-58684	37	3	nature	nature	NOUN
bibechana-58684	37	4	,	,	PUNCT
bibechana-58684	37	5	stemming	stem	VERB
bibechana-58684	37	6	from	from	ADP
bibechana-58684	37	7	the	the	DET
bibechana-58684	37	8	oxygen	oxygen	NOUN
bibechana-58684	37	9	atom	atom	NOUN
bibechana-58684	37	10	’s	’s	PART
bibechana-58684	37	11	high	high	ADJ
bibechana-58684	37	12	electronegativity	electronegativity	NOUN
bibechana-58684	37	13	,	,	PUNCT
bibechana-58684	37	14	enables	enable	VERB
bibechana-58684	37	15	a	a	DET
bibechana-58684	37	16	wide	wide	ADJ
bibechana-58684	37	17	range	range	NOUN
bibechana-58684	37	18	of	of	ADP
bibechana-58684	37	19	chemical	chemical	NOUN
bibechana-58684	37	20	reactions	reaction	NOUN
bibechana-58684	37	21	.	.	PUNCT
bibechana-58684	38	1	moreover	moreover	ADV
bibechana-58684	38	2	,	,	PUNCT
bibechana-58684	38	3	the	the	DET
bibechana-58684	38	4	presence	presence	NOUN
bibechana-58684	38	5	of	of	ADP
bibechana-58684	38	6	substituents	substituent	NOUN
bibechana-58684	38	7	and	and	CCONJ
bibechana-58684	38	8	conjugated	conjugate	VERB
bibechana-58684	38	9	double	double	ADJ
bibechana-58684	38	10	bonds	bond	NOUN
bibechana-58684	38	11	further	far	ADV
bibechana-58684	38	12	shapes	shape	VERB
bibechana-58684	38	13	their	their	PRON
bibechana-58684	38	14	physical	physical	ADJ
bibechana-58684	38	15	and	and	CCONJ
bibechana-58684	38	16	chemical	chemical	NOUN
bibechana-58684	38	17	characteristics	characteristic	NOUN
bibechana-58684	38	18	[	[	X
bibechana-58684	38	19	8	8	NUM
bibechana-58684	38	20	]	]	PUNCT
bibechana-58684	38	21	.	.	PUNCT
bibechana-58684	39	1	the	the	DET
bibechana-58684	39	2	substituent	substituent	NOUN
bibechana-58684	39	3	additivity	additivity	NOUN
bibechana-58684	39	4	effects	effect	NOUN
bibechana-58684	39	5	in	in	ADP
bibechana-58684	39	6	adiabatic	adiabatic	ADJ
bibechana-58684	39	7	ionization	ionization	NOUN
bibechana-58684	39	8	energies	energy	NOUN
bibechana-58684	39	9	imply	imply	VERB
bibechana-58684	39	10	that	that	SCONJ
bibechana-58684	39	11	cation	cation	NOUN
bibechana-58684	39	12	molecular	molecular	ADJ
bibechana-58684	39	13	orbitals	orbital	NOUN
bibechana-58684	39	14	are	be	AUX
bibechana-58684	39	15	not	not	PART
bibechana-58684	39	16	directly	directly	ADV
bibechana-58684	39	17	related	relate	VERB
bibechana-58684	39	18	to	to	ADP
bibechana-58684	39	19	those	those	PRON
bibechana-58684	39	20	of	of	ADP
bibechana-58684	39	21	the	the	DET
bibechana-58684	39	22	neutral	neutral	ADJ
bibechana-58684	39	23	molecule	molecule	NOUN
bibechana-58684	40	1	[	[	X
bibechana-58684	40	2	9	9	NUM
bibechana-58684	40	3	]	]	PUNCT
bibechana-58684	40	4	.	.	PUNCT
bibechana-58684	41	1	laurence	laurence	PROPN
bibechana-58684	41	2	et	et	PROPN
bibechana-58684	41	3	al	al	PROPN
bibechana-58684	41	4	.	.	PROPN
bibechana-58684	41	5	,	,	PUNCT
bibechana-58684	41	6	investigated	investigate	VERB
bibechana-58684	41	7	the	the	DET
bibechana-58684	41	8	impact	impact	NOUN
bibechana-58684	41	9	of	of	ADP
bibechana-58684	41	10	substituents	substituent	NOUN
bibechana-58684	41	11	on	on	ADP
bibechana-58684	41	12	the	the	DET
bibechana-58684	41	13	basicity	basicity	NOUN
bibechana-58684	41	14	of	of	ADP
bibechana-58684	41	15	carbonyl	carbonyl	NOUN
bibechana-58684	41	16	compounds	compound	NOUN
bibechana-58684	41	17	through	through	ADP
bibechana-58684	41	18	various	various	ADJ
bibechana-58684	41	19	measurements	measurement	NOUN
bibechana-58684	41	20	including	include	VERB
bibechana-58684	41	21	enthalpy	enthalpy	NOUN
bibechana-58684	41	22	changes	change	NOUN
bibechana-58684	41	23	in	in	ADP
bibechana-58684	41	24	iodine	iodine	NOUN
bibechana-58684	41	25	complex	complex	ADJ
bibechana-58684	41	26	formation	formation	NOUN
bibechana-58684	41	27	,	,	PUNCT
bibechana-58684	41	28	solvent	solvent	NOUN
bibechana-58684	41	29	sensitivity	sensitivity	NOUN
bibechana-58684	41	30	and	and	CCONJ
bibechana-58684	41	31	carbonyl	carbonyl	NOUN
bibechana-58684	41	32	stretching	stretch	VERB
bibechana-58684	41	33	vibrations	vibration	NOUN
bibechana-58684	41	34	.	.	PUNCT
bibechana-58684	42	1	the	the	DET
bibechana-58684	42	2	enthalpic	enthalpic	ADJ
bibechana-58684	42	3	basicity	basicity	NOUN
bibechana-58684	42	4	exhibited	exhibit	VERB
bibechana-58684	42	5	a	a	DET
bibechana-58684	42	6	strong	strong	ADJ
bibechana-58684	42	7	correlation	correlation	NOUN
bibechana-58684	42	8	with	with	ADP
bibechana-58684	42	9	protonation	protonation	NOUN
bibechana-58684	42	10	scales	scale	NOUN
bibechana-58684	42	11	.	.	PUNCT
bibechana-58684	43	1	the	the	DET
bibechana-58684	43	2	cumulative	cumulative	ADJ
bibechana-58684	43	3	impact	impact	NOUN
bibechana-58684	43	4	of	of	ADP
bibechana-58684	43	5	substituents	substituent	NOUN
bibechana-58684	43	6	showed	show	VERB
bibechana-58684	43	7	additive	additive	ADJ
bibechana-58684	43	8	effects	effect	NOUN
bibechana-58684	43	9	for	for	ADP
bibechana-58684	43	10	enthalpy	enthalpy	NOUN
bibechana-58684	43	11	.	.	PUNCT
bibechana-58684	44	1	the	the	DET
bibechana-58684	44	2	study	study	NOUN
bibechana-58684	44	3	concluded	conclude	VERB
bibechana-58684	44	4	that	that	SCONJ
bibechana-58684	44	5	inductive	inductive	ADJ
bibechana-58684	44	6	effects	effect	NOUN
bibechana-58684	44	7	predominantly	predominantly	ADV
bibechana-58684	44	8	influence	influence	VERB
bibechana-58684	44	9	the	the	DET
bibechana-58684	44	10	basicity	basicity	NOUN
bibechana-58684	44	11	of	of	ADP
bibechana-58684	44	12	carbonyl	carbonyl	NOUN
bibechana-58684	44	13	groups	group	NOUN
bibechana-58684	44	14	towards	towards	ADP
bibechana-58684	44	15	iodine	iodine	NOUN
bibechana-58684	44	16	[	[	X
bibechana-58684	44	17	10	10	NUM
bibechana-58684	44	18	]	]	PUNCT
bibechana-58684	44	19	.	.	PUNCT
bibechana-58684	45	1	an	an	DET
bibechana-58684	45	2	investigation	investigation	NOUN
bibechana-58684	45	3	that	that	PRON
bibechana-58684	45	4	has	have	AUX
bibechana-58684	45	5	not	not	PART
bibechana-58684	45	6	been	be	AUX
bibechana-58684	45	7	performed	perform	VERB
bibechana-58684	45	8	previously	previously	ADV
bibechana-58684	45	9	regarding	regard	VERB
bibechana-58684	45	10	the	the	DET
bibechana-58684	45	11	equilibrium	equilibrium	NOUN
bibechana-58684	45	12	configuration	configuration	NOUN
bibechana-58684	45	13	,	,	PUNCT
bibechana-58684	45	14	vibrational	vibrational	ADJ
bibechana-58684	45	15	analysis	analysis	NOUN
bibechana-58684	45	16	,	,	PUNCT
bibechana-58684	45	17	thermodynamics	thermodynamic	NOUN
bibechana-58684	45	18	properties	property	NOUN
bibechana-58684	45	19	,	,	PUNCT
bibechana-58684	45	20	and	and	CCONJ
bibechana-58684	45	21	electronic	electronic	ADJ
bibechana-58684	45	22	properties	property	NOUN
bibechana-58684	45	23	of	of	ADP
bibechana-58684	45	24	formaldehyde	formaldehyde	NOUN
bibechana-58684	45	25	and	and	CCONJ
bibechana-58684	45	26	its	its	PRON
bibechana-58684	45	27	stretch	stretch	NOUN
bibechana-58684	45	28	by	by	ADP
bibechana-58684	45	29	substituents	substituent	NOUN
bibechana-58684	45	30	acetone	acetone	NOUN
bibechana-58684	45	31	,	,	PUNCT
bibechana-58684	45	32	acetyl	acetyl	NOUN
bibechana-58684	45	33	chloride	chloride	NOUN
bibechana-58684	45	34	,	,	PUNCT
bibechana-58684	45	35	and	and	CCONJ
bibechana-58684	45	36	methyl	methyl	NOUN
bibechana-58684	45	37	acetate	acetate	NOUN
bibechana-58684	45	38	using	use	VERB
bibechana-58684	45	39	first	first	ADJ
bibechana-58684	45	40	principles	principle	NOUN
bibechana-58684	45	41	analysis	analysis	NOUN
bibechana-58684	45	42	is	be	AUX
bibechana-58684	45	43	now	now	ADV
bibechana-58684	45	44	essential	essential	ADJ
bibechana-58684	45	45	and	and	CCONJ
bibechana-58684	45	46	important	important	ADJ
bibechana-58684	45	47	for	for	ADP
bibechana-58684	45	48	further	further	ADJ
bibechana-58684	45	49	study	study	NOUN
bibechana-58684	45	50	.	.	PUNCT
bibechana-58684	46	1	therefore	therefore	ADV
bibechana-58684	46	2	,	,	PUNCT
bibechana-58684	46	3	this	this	DET
bibechana-58684	46	4	study	study	NOUN
bibechana-58684	46	5	aims	aim	VERB
bibechana-58684	46	6	to	to	PART
bibechana-58684	46	7	gain	gain	VERB
bibechana-58684	46	8	a	a	DET
bibechana-58684	46	9	deep	deep	ADJ
bibechana-58684	46	10	understanding	understanding	NOUN
bibechana-58684	46	11	of	of	ADP
bibechana-58684	46	12	the	the	DET
bibechana-58684	46	13	molecular	molecular	ADJ
bibechana-58684	46	14	behavior	behavior	NOUN
bibechana-58684	46	15	and	and	CCONJ
bibechana-58684	46	16	the	the	DET
bibechana-58684	46	17	effects	effect	NOUN
bibechana-58684	46	18	of	of	ADP
bibechana-58684	46	19	substituents	substituent	NOUN
bibechana-58684	46	20	on	on	ADP
bibechana-58684	46	21	the	the	DET
bibechana-58684	46	22	geometry	geometry	NOUN
bibechana-58684	46	23	optimization	optimization	NOUN
bibechana-58684	46	24	,	,	PUNCT
bibechana-58684	46	25	vibrational	vibrational	ADJ
bibechana-58684	46	26	analysis	analysis	NOUN
bibechana-58684	46	27	,	,	PUNCT
bibechana-58684	46	28	thermodynamic	thermodynamic	ADJ
bibechana-58684	46	29	properties	property	NOUN
bibechana-58684	46	30	[	[	X
bibechana-58684	46	31	specific	specific	ADJ
bibechana-58684	46	32	heat	heat	NOUN
bibechana-58684	46	33	capacity	capacity	NOUN
bibechana-58684	46	34	at	at	ADP
bibechana-58684	46	35	constant	constant	ADJ
bibechana-58684	46	36	volume	volume	NOUN
bibechana-58684	46	37	(	(	PUNCT
bibechana-58684	46	38	cv	cv	PROPN
bibechana-58684	46	39	)	)	PUNCT
bibechana-58684	46	40	,	,	PUNCT
bibechana-58684	46	41	specific	specific	ADJ
bibechana-58684	46	42	heat	heat	NOUN
bibechana-58684	46	43	capacity	capacity	NOUN
bibechana-58684	46	44	at	at	ADP
bibechana-58684	46	45	constant	constant	ADJ
bibechana-58684	46	46	pressure	pressure	NOUN
bibechana-58684	46	47	(	(	PUNCT
bibechana-58684	46	48	cp	cp	NOUN
bibechana-58684	46	49	)	)	PUNCT
bibechana-58684	46	50	,	,	PUNCT
bibechana-58684	46	51	internal	internal	ADJ
bibechana-58684	46	52	energy	energy	NOUN
bibechana-58684	46	53	(	(	PUNCT
bibechana-58684	46	54	u	u	NOUN
bibechana-58684	46	55	)	)	PUNCT
bibechana-58684	46	56	,	,	PUNCT
bibechana-58684	46	57	enthalpy	enthalpy	NOUN
bibechana-58684	46	58	(	(	PUNCT
bibechana-58684	46	59	h	h	NOUN
bibechana-58684	46	60	)	)	PUNCT
bibechana-58684	46	61	,	,	PUNCT
bibechana-58684	46	62	entropy	entropy	NOUN
bibechana-58684	46	63	(	(	PUNCT
bibechana-58684	46	64	s	s	NOUN
bibechana-58684	46	65	)	)	PUNCT
bibechana-58684	46	66	and	and	CCONJ
bibechana-58684	46	67	gibb	gibb	PROPN
bibechana-58684	46	68	’s	’s	PART
bibechana-58684	46	69	free	free	ADJ
bibechana-58684	46	70	energy	energy	NOUN
bibechana-58684	46	71	(	(	PUNCT
bibechana-58684	46	72	g	g	NOUN
bibechana-58684	46	73	)	)	PUNCT
bibechana-58684	46	74	with	with	ADP
bibechana-58684	46	75	change	change	NOUN
bibechana-58684	46	76	in	in	ADP
bibechana-58684	46	77	temperature	temperature	NOUN
bibechana-58684	46	78	]	]	PUNCT
bibechana-58684	46	79	,	,	PUNCT
bibechana-58684	46	80	highest	high	ADJ
bibechana-58684	46	81	occupied	occupy	VERB
bibechana-58684	46	82	molecular	molecular	ADJ
bibechana-58684	46	83	orbitals	orbital	NOUN
bibechana-58684	46	84	(	(	PUNCT
bibechana-58684	46	85	homo	homo	NOUN
bibechana-58684	46	86	)	)	PUNCT
bibechana-58684	46	87	and	and	CCONJ
bibechana-58684	46	88	lowest	low	ADJ
bibechana-58684	46	89	unoccupied	unoccupied	ADJ
bibechana-58684	46	90	molecular	molecular	ADJ
bibechana-58684	46	91	orbitals	orbital	NOUN
bibechana-58684	46	92	(	(	PUNCT
bibechana-58684	46	93	lumo	lumo	NOUN
bibechana-58684	46	94	)	)	PUNCT
bibechana-58684	46	95	analysis	analysis	NOUN
bibechana-58684	46	96	,	,	PUNCT
bibechana-58684	46	97	global	global	ADJ
bibechana-58684	46	98	reactivity	reactivity	NOUN
bibechana-58684	46	99	descriptor	descriptor	NOUN
bibechana-58684	46	100	,	,	PUNCT
bibechana-58684	46	101	electrostatic	electrostatic	ADJ
bibechana-58684	46	102	potential	potential	NOUN
bibechana-58684	46	103	(	(	PUNCT
bibechana-58684	46	104	esp	esp	ADJ
bibechana-58684	46	105	)	)	PUNCT
bibechana-58684	46	106	surfaces	surface	NOUN
bibechana-58684	46	107	,	,	PUNCT
bibechana-58684	46	108	molecular	molecular	ADJ
bibechana-58684	46	109	electrostatic	electrostatic	ADJ
bibechana-58684	46	110	potential	potential	NOUN
bibechana-58684	46	111	(	(	PUNCT
bibechana-58684	46	112	mep	mep	PROPN
bibechana-58684	46	113	)	)	PUNCT
bibechana-58684	46	114	,	,	PUNCT
bibechana-58684	46	115	electron	electron	NOUN
bibechana-58684	46	116	density	density	NOUN
bibechana-58684	46	117	(	(	PUNCT
bibechana-58684	46	118	ed	ed	NOUN
bibechana-58684	46	119	)	)	PUNCT
bibechana-58684	46	120	and	and	CCONJ
bibechana-58684	46	121	density	density	NOUN
bibechana-58684	46	122	of	of	ADP
bibechana-58684	46	123	states	state	NOUN
bibechana-58684	46	124	(	(	PUNCT
bibechana-58684	46	125	dos	do	NOUN
bibechana-58684	46	126	)	)	PUNCT
bibechana-58684	46	127	of	of	ADP
bibechana-58684	46	128	formaldehyde	formaldehyde	NOUN
bibechana-58684	46	129	and	and	CCONJ
bibechana-58684	46	130	its	its	PRON
bibechana-58684	46	131	derivatives	derivative	NOUN
bibechana-58684	46	132	,	,	PUNCT
bibechana-58684	46	133	namely	namely	ADV
bibechana-58684	46	134	acetone	acetone	NOUN
bibechana-58684	46	135	,	,	PUNCT
bibechana-58684	46	136	acetyl	acetyl	NOUN
bibechana-58684	46	137	chloride	chloride	NOUN
bibechana-58684	46	138	,	,	PUNCT
bibechana-58684	46	139	and	and	CCONJ
bibechana-58684	46	140	methyl	methyl	NOUN
bibechana-58684	46	141	acetate	acetate	NOUN
bibechana-58684	46	142	using	use	VERB
bibechana-58684	46	143	density	density	NOUN
bibechana-58684	46	144	functional	functional	ADJ
bibechana-58684	46	145	theory	theory	NOUN
bibechana-58684	46	146	(	(	PUNCT
bibechana-58684	46	147	dft	dft	PROPN
bibechana-58684	46	148	)	)	PUNCT
bibechana-58684	46	149	with	with	ADP
bibechana-58684	46	150	b3lyp/6311+g(d	b3lyp/6311+g(d	PROPN
bibechana-58684	46	151	′	′	NUM
bibechana-58684	46	152	,	,	PUNCT
bibechana-58684	46	153	p	p	NOUN
bibechana-58684	46	154	′	′	NOUN
bibechana-58684	46	155	)	)	PUNCT
bibechana-58684	46	156	basis	basis	NOUN
bibechana-58684	46	157	set	set	VERB
bibechana-58684	46	158	together	together	ADV
bibechana-58684	46	159	with	with	ADP
bibechana-58684	46	160	gausssum	gausssum	NOUN
bibechana-58684	46	161	3.0.2	3.0.2	NUM
bibechana-58684	46	162	and	and	CCONJ
bibechana-58684	46	163	moltran	moltran	NOUN
bibechana-58684	46	164	.	.	PUNCT
bibechana-58684	47	1	dft	dft	PROPN
bibechana-58684	47	2	method	method	NOUN
bibechana-58684	47	3	is	be	AUX
bibechana-58684	47	4	used	use	VERB
bibechana-58684	47	5	due	due	ADP
bibechana-58684	47	6	to	to	ADP
bibechana-58684	47	7	their	their	PRON
bibechana-58684	47	8	ability	ability	NOUN
bibechana-58684	47	9	to	to	PART
bibechana-58684	47	10	accurately	accurately	ADV
bibechana-58684	47	11	describe	describe	VERB
bibechana-58684	47	12	molecular	molecular	ADJ
bibechana-58684	47	13	structures	structure	NOUN
bibechana-58684	47	14	,	,	PUNCT
bibechana-58684	47	15	vibrational	vibrational	ADJ
bibechana-58684	47	16	spectra	spectra	NOUN
bibechana-58684	47	17	and	and	CCONJ
bibechana-58684	47	18	other	other	ADJ
bibechana-58684	47	19	different	different	ADJ
bibechana-58684	47	20	specific	specific	ADJ
bibechana-58684	47	21	characteristics	characteristic	NOUN
bibechana-58684	47	22	and	and	CCONJ
bibechana-58684	47	23	properties	property	NOUN
bibechana-58684	47	24	of	of	ADP
bibechana-58684	47	25	title	title	NOUN
bibechana-58684	47	26	molecules	molecule	NOUN
bibechana-58684	47	27	.	.	PUNCT
bibechana-58684	48	1	b3lyp	b3lyp	PROPN
bibechana-58684	48	2	is	be	AUX
bibechana-58684	48	3	hybrid	hybrid	ADJ
bibechana-58684	48	4	functional	functional	ADJ
bibechana-58684	48	5	mostly	mostly	ADV
bibechana-58684	48	6	used	use	VERB
bibechana-58684	48	7	in	in	ADP
bibechana-58684	48	8	dft	dft	PROPN
bibechana-58684	48	9	and	and	CCONJ
bibechana-58684	48	10	has	have	VERB
bibechana-58684	48	11	the	the	DET
bibechana-58684	48	12	exchange	exchange	NOUN
bibechana-58684	48	13	correlation	correlation	NOUN
bibechana-58684	48	14	energy	energy	NOUN
bibechana-58684	48	15	function	function	NOUN
bibechana-58684	48	16	in	in	ADP
bibechana-58684	48	17	dft	dft	PROPN
bibechana-58684	48	18	that	that	PRON
bibechana-58684	48	19	incorporate	incorporate	VERB
bibechana-58684	48	20	a	a	DET
bibechana-58684	48	21	portion	portion	NOUN
bibechana-58684	48	22	of	of	ADP
bibechana-58684	48	23	exact	exact	ADJ
bibechana-58684	48	24	exchange	exchange	NOUN
bibechana-58684	48	25	from	from	ADP
bibechana-58684	48	26	hartee	hartee	NOUN
bibechana-58684	48	27	-	-	PUNCT
bibechana-58684	48	28	fock	fock	ADJ
bibechana-58684	48	29	theory	theory	NOUN
bibechana-58684	48	30	with	with	ADP
bibechana-58684	48	31	the	the	DET
bibechana-58684	48	32	rest	rest	NOUN
bibechana-58684	48	33	of	of	ADP
bibechana-58684	48	34	the	the	DET
bibechana-58684	48	35	exchange	exchange	NOUN
bibechana-58684	48	36	correlation	correlation	NOUN
bibechana-58684	48	37	energy	energy	NOUN
bibechana-58684	48	38	from	from	ADP
bibechana-58684	48	39	other	other	ADJ
bibechana-58684	48	40	sources	source	NOUN
bibechana-58684	48	41	.	.	PUNCT
bibechana-58684	49	1	it	it	PRON
bibechana-58684	49	2	provides	provide	VERB
bibechana-58684	49	3	accuracy	accuracy	NOUN
bibechana-58684	49	4	for	for	ADP
bibechana-58684	49	5	a	a	DET
bibechana-58684	49	6	wide	wide	ADJ
bibechana-58684	49	7	range	range	NOUN
bibechana-58684	49	8	of	of	ADP
bibechana-58684	49	9	molecular	molecular	ADJ
bibechana-58684	49	10	system	system	NOUN
bibechana-58684	49	11	.	.	PUNCT
bibechana-58684	50	1	6	6	NUM
bibechana-58684	50	2	-	-	SYM
bibechana-58684	50	3	311+g(d	311+g(d	NUM
bibechana-58684	50	4	′	′	NOUN
bibechana-58684	50	5	,	,	PUNCT
bibechana-58684	50	6	p	p	NOUN
bibechana-58684	50	7	′	′	NOUN
bibechana-58684	50	8	)	)	PUNCT
bibechana-58684	50	9	is	be	AUX
bibechana-58684	50	10	a	a	DET
bibechana-58684	50	11	basis	basis	NOUN
bibechana-58684	50	12	set	set	VERB
bibechana-58684	50	13	relatively	relatively	ADV
bibechana-58684	50	14	large	large	ADJ
bibechana-58684	50	15	and	and	CCONJ
bibechana-58684	50	16	includes	include	VERB
bibechana-58684	50	17	polarization	polarization	NOUN
bibechana-58684	50	18	and	and	CCONJ
bibechana-58684	50	19	diffuse	diffuse	VERB
bibechana-58684	50	20	function	function	NOUN
bibechana-58684	50	21	.	.	PUNCT
bibechana-58684	51	1	it	it	PRON
bibechana-58684	51	2	allows	allow	VERB
bibechana-58684	51	3	more	more	ADV
bibechana-58684	51	4	accurate	accurate	ADJ
bibechana-58684	51	5	representation	representation	NOUN
bibechana-58684	51	6	of	of	ADP
bibechana-58684	51	7	electron	electron	NOUN
bibechana-58684	51	8	density	density	NOUN
bibechana-58684	51	9	around	around	ADP
bibechana-58684	51	10	atoms	atom	NOUN
bibechana-58684	51	11	specially	specially	ADV
bibechana-58684	51	12	for	for	ADP
bibechana-58684	51	13	the	the	DET
bibechana-58684	51	14	system	system	NOUN
bibechana-58684	51	15	with	with	ADP
bibechana-58684	51	16	heavy	heavy	ADJ
bibechana-58684	51	17	atoms	atom	NOUN
bibechana-58684	51	18	.	.	PUNCT
bibechana-58684	52	1	it	it	PRON
bibechana-58684	52	2	is	be	AUX
bibechana-58684	52	3	the	the	DET
bibechana-58684	52	4	standard	standard	NOUN
bibechana-58684	52	5	,	,	PUNCT
bibechana-58684	52	6	split	split	ADJ
bibechana-58684	52	7	valence	valence	NOUN
bibechana-58684	52	8	triple	triple	ADJ
bibechana-58684	52	9	zeta	zeta	NOUN
bibechana-58684	52	10	basis	basis	NOUN
bibechana-58684	52	11	set	set	NOUN
bibechana-58684	52	12	.	.	PUNCT
bibechana-58684	53	1	its	its	PRON
bibechana-58684	53	2	function	function	NOUN
bibechana-58684	53	3	describes	describe	VERB
bibechana-58684	53	4	the	the	DET
bibechana-58684	53	5	core	core	NOUN
bibechana-58684	53	6	and	and	CCONJ
bibechana-58684	53	7	valence	valence	NOUN
bibechana-58684	53	8	orbitals	orbital	NOUN
bibechana-58684	53	9	.	.	PUNCT
bibechana-58684	54	1	the	the	DET
bibechana-58684	54	2	core	core	NOUN
bibechana-58684	54	3	orbital	orbital	NOUN
bibechana-58684	54	4	is	be	AUX
bibechana-58684	54	5	a	a	DET
bibechana-58684	54	6	contracted	contract	VERB
bibechana-58684	54	7	gaussian	gaussian	ADJ
bibechana-58684	54	8	type	type	NOUN
bibechana-58684	54	9	orbital	orbital	ADJ
bibechana-58684	54	10	made	make	VERB
bibechana-58684	54	11	of	of	ADP
bibechana-58684	54	12	six	six	NUM
bibechana-58684	54	13	gaussians	gaussian	NOUN
bibechana-58684	54	14	and	and	CCONJ
bibechana-58684	54	15	the	the	DET
bibechana-58684	54	16	valence	valence	NOUN
bibechana-58684	54	17	orbital	orbital	NOUN
bibechana-58684	54	18	is	be	AUX
bibechana-58684	54	19	described	describe	VERB
bibechana-58684	54	20	by	by	ADP
bibechana-58684	54	21	two	two	NUM
bibechana-58684	54	22	orbitals	orbital	NOUN
bibechana-58684	54	23	,	,	PUNCT
bibechana-58684	54	24	one	one	NUM
bibechana-58684	54	25	contracted	contract	VERB
bibechana-58684	54	26	gaussian	gaussian	ADJ
bibechana-58684	54	27	type	type	NOUN
bibechana-58684	54	28	orbital	orbital	ADJ
bibechana-58684	54	29	made	make	VERB
bibechana-58684	54	30	of	of	ADP
bibechana-58684	54	31	three	three	NUM
bibechana-58684	54	32	gaussians	gaussian	NOUN
bibechana-58684	54	33	and	and	CCONJ
bibechana-58684	54	34	two	two	NUM
bibechana-58684	54	35	gaussian	gaussian	ADJ
bibechana-58684	54	36	type	type	NOUN
bibechana-58684	54	37	orbitals	orbital	NOUN
bibechana-58684	54	38	.	.	PUNCT
bibechana-58684	55	1	in	in	ADP
bibechana-58684	55	2	this	this	DET
bibechana-58684	55	3	study	study	NOUN
bibechana-58684	55	4	,	,	PUNCT
bibechana-58684	55	5	6	6	NUM
bibechana-58684	55	6	-	-	SYM
bibechana-58684	55	7	311g(d	311g(d	NUM
bibechana-58684	55	8	′	′	NOUN
bibechana-58684	55	9	,	,	PUNCT
bibechana-58684	55	10	p	p	NOUN
bibechana-58684	55	11	′	′	NOUN
bibechana-58684	55	12	)	)	PUNCT
bibechana-58684	55	13	is	be	AUX
bibechana-58684	55	14	6	6	NUM
bibechana-58684	55	15	-	-	SYM
bibechana-58684	55	16	311	311	NUM
bibechana-58684	55	17	g	g	NOUN
bibechana-58684	55	18	basis	basis	NOUN
bibechana-58684	55	19	set	set	VERB
bibechana-58684	55	20	with	with	ADP
bibechana-58684	55	21	added	add	VERB
bibechana-58684	55	22	’d	’d	NOUN
bibechana-58684	55	23	’	'	PUNCT
bibechana-58684	55	24	polarization	polarization	NOUN
bibechana-58684	55	25	functions	function	NOUN
bibechana-58684	55	26	on	on	ADP
bibechana-58684	55	27	non	non	ADJ
bibechana-58684	55	28	-	-	ADJ
bibechana-58684	55	29	hydrogen	hydrogen	ADJ
bibechana-58684	55	30	atoms	atom	NOUN
bibechana-58684	55	31	and	and	CCONJ
bibechana-58684	55	32	’	'	PUNCT
bibechana-58684	55	33	p	p	NOUN
bibechana-58684	55	34	’	'	PUNCT
bibechana-58684	55	35	polrizations	polrization	NOUN
bibechana-58684	55	36	for	for	ADP
bibechana-58684	55	37	hydrogen	hydrogen	NOUN
bibechana-58684	55	38	.	.	PUNCT
bibechana-58684	56	1	thus	thus	ADV
bibechana-58684	56	2	,	,	PUNCT
bibechana-58684	56	3	it	it	PRON
bibechana-58684	56	4	also	also	ADV
bibechana-58684	56	5	describes	describe	VERB
bibechana-58684	56	6	a	a	DET
bibechana-58684	56	7	diffuse	diffuse	NOUN
bibechana-58684	56	8	s	s	NOUN
bibechana-58684	56	9	and	and	CCONJ
bibechana-58684	56	10	p	p	NOUN
bibechana-58684	56	11	functions	function	NOUN
bibechana-58684	56	12	for	for	ADP
bibechana-58684	56	13	nonhydrogen	nonhydrogen	NOUN
bibechana-58684	56	14	atoms	atom	NOUN
bibechana-58684	56	15	.	.	PUNCT
bibechana-58684	57	1	triple	triple	ADJ
bibechana-58684	57	2	zeta	zeta	PROPN
bibechana-58684	57	3	has	have	VERB
bibechana-58684	57	4	much	much	ADV
bibechana-58684	57	5	finer	fine	ADJ
bibechana-58684	57	6	result	result	NOUN
bibechana-58684	57	7	than	than	ADP
bibechana-58684	57	8	that	that	PRON
bibechana-58684	57	9	of	of	ADP
bibechana-58684	57	10	double	double	ADJ
bibechana-58684	57	11	zeta	zeta	NOUN
bibechana-58684	57	12	basis	basis	NOUN
bibechana-58684	57	13	sets	set	NOUN
bibechana-58684	57	14	and	and	CCONJ
bibechana-58684	57	15	is	be	AUX
bibechana-58684	57	16	more	more	ADV
bibechana-58684	57	17	accurate	accurate	ADJ
bibechana-58684	57	18	.	.	PUNCT
bibechana-58684	58	1	sometimes	sometimes	ADV
bibechana-58684	58	2	,	,	PUNCT
bibechana-58684	58	3	convergence	convergence	NOUN
bibechana-58684	58	4	of	of	ADP
bibechana-58684	58	5	ab	ab	PROPN
bibechana-58684	58	6	initio	initio	PROPN
bibechana-58684	58	7	results	result	NOUN
bibechana-58684	58	8	is	be	AUX
bibechana-58684	58	9	disappointingly	disappointingly	ADV
bibechana-58684	58	10	slow	slow	ADJ
bibechana-58684	58	11	with	with	ADP
bibechana-58684	58	12	respect	respect	NOUN
bibechana-58684	58	13	to	to	ADP
bibechana-58684	58	14	basis	basis	NOUN
bibechana-58684	58	15	set	set	NOUN
bibechana-58684	58	16	for	for	ADP
bibechana-58684	58	17	non	non	ADJ
bibechana-58684	58	18	-	-	ADJ
bibechana-58684	58	19	dft	dft	ADJ
bibechana-58684	58	20	methods	method	NOUN
bibechana-58684	58	21	.	.	PUNCT
bibechana-58684	59	1	dft	dft	PROPN
bibechana-58684	59	2	is	be	AUX
bibechana-58684	59	3	less	less	ADV
bibechana-58684	59	4	dependent	dependent	ADJ
bibechana-58684	59	5	on	on	ADP
bibechana-58684	59	6	basis	basis	NOUN
bibechana-58684	59	7	set	set	VERB
bibechana-58684	59	8	size	size	NOUN
bibechana-58684	59	9	than	than	ADP
bibechana-58684	59	10	wave	wave	NOUN
bibechana-58684	59	11	function	function	NOUN
bibechana-58684	59	12	based	base	VERB
bibechana-58684	59	13	method	method	NOUN
bibechana-58684	59	14	.	.	PUNCT
bibechana-58684	60	1	susmita	susmita	PROPN
bibechana-58684	60	2	limbu	limbu	PROPN
bibechana-58684	60	3	et	et	PROPN
bibechana-58684	60	4	al./	al./	ADV
bibechana-58684	60	5	bibechana	bibechana	PROPN
bibechana-58684	60	6	21	21	NUM
bibechana-58684	60	7	(	(	PUNCT
bibechana-58684	60	8	2024	2024	NUM
bibechana-58684	60	9	)	)	PUNCT
bibechana-58684	60	10	23	23	NUM
bibechana-58684	60	11	-	-	SYM
bibechana-58684	60	12	36	36	NUM
bibechana-58684	60	13	25	25	NUM
bibechana-58684	60	14	2	2	NUM
bibechana-58684	60	15	methodology	methodology	NOUN
bibechana-58684	60	16	–	–	PUNCT
bibechana-58684	60	17	computational	computational	ADJ
bibechana-58684	60	18	details	detail	NOUN
bibechana-58684	60	19	geometric	geometric	ADJ
bibechana-58684	60	20	optimization	optimization	NOUN
bibechana-58684	60	21	is	be	AUX
bibechana-58684	60	22	an	an	DET
bibechana-58684	60	23	important	important	ADJ
bibechana-58684	60	24	in	in	ADP
bibechana-58684	60	25	molecular	molecular	ADJ
bibechana-58684	60	26	mechanics	mechanic	NOUN
bibechana-58684	60	27	.	.	PUNCT
bibechana-58684	61	1	it	it	PRON
bibechana-58684	61	2	was	be	AUX
bibechana-58684	61	3	performed	perform	VERB
bibechana-58684	61	4	as	as	ADP
bibechana-58684	61	5	a	a	DET
bibechana-58684	61	6	first	first	ADJ
bibechana-58684	61	7	task	task	NOUN
bibechana-58684	61	8	of	of	ADP
bibechana-58684	61	9	the	the	DET
bibechana-58684	61	10	computational	computational	ADJ
bibechana-58684	61	11	work	work	NOUN
bibechana-58684	61	12	for	for	ADP
bibechana-58684	61	13	the	the	DET
bibechana-58684	61	14	formaldehyde	formaldehyde	NOUN
bibechana-58684	61	15	and	and	CCONJ
bibechana-58684	61	16	its	its	PRON
bibechana-58684	61	17	substitute	substitute	NOUN
bibechana-58684	61	18	(	(	PUNCT
bibechana-58684	61	19	acetone	acetone	NOUN
bibechana-58684	61	20	,	,	PUNCT
bibechana-58684	61	21	acetyle	acetyle	NOUN
bibechana-58684	61	22	chloride	chloride	PROPN
bibechana-58684	61	23	,	,	PUNCT
bibechana-58684	61	24	methyl	methyl	NOUN
bibechana-58684	61	25	acetate	acetate	NOUN
bibechana-58684	61	26	)	)	PUNCT
bibechana-58684	61	27	.	.	PUNCT
bibechana-58684	62	1	the	the	DET
bibechana-58684	62	2	optimized	optimize	VERB
bibechana-58684	62	3	geometry	geometry	NOUN
bibechana-58684	62	4	,	,	PUNCT
bibechana-58684	62	5	vibrational	vibrational	ADJ
bibechana-58684	62	6	frequency	frequency	NOUN
bibechana-58684	62	7	,	,	PUNCT
bibechana-58684	62	8	homo	homo	NOUN
bibechana-58684	62	9	-	-	PUNCT
bibechana-58684	62	10	lumo	lumo	NOUN
bibechana-58684	62	11	analysis	analysis	NOUN
bibechana-58684	62	12	and	and	CCONJ
bibechana-58684	62	13	global	global	ADJ
bibechana-58684	62	14	reactivity	reactivity	NOUN
bibechana-58684	62	15	descriptor	descriptor	NOUN
bibechana-58684	62	16	of	of	ADP
bibechana-58684	62	17	given	give	VERB
bibechana-58684	62	18	molecules	molecule	NOUN
bibechana-58684	62	19	were	be	AUX
bibechana-58684	62	20	computed	compute	VERB
bibechana-58684	62	21	employing	employ	VERB
bibechana-58684	62	22	the	the	DET
bibechana-58684	62	23	density	density	NOUN
bibechana-58684	62	24	functional	functional	ADJ
bibechana-58684	62	25	theory	theory	NOUN
bibechana-58684	62	26	(	(	PUNCT
bibechana-58684	62	27	dft	dft	NOUN
bibechana-58684	62	28	)	)	PUNCT
bibechana-58684	62	29	method	method	NOUN
bibechana-58684	62	30	using	use	VERB
bibechana-58684	62	31	gaussian	gaussian	ADJ
bibechana-58684	62	32	09w	09w	NOUN
bibechana-58684	62	33	software	software	NOUN
bibechana-58684	62	34	program	program	NOUN
bibechana-58684	63	1	[	[	X
bibechana-58684	63	2	11	11	NUM
bibechana-58684	63	3	]	]	PUNCT
bibechana-58684	63	4	employing	employ	VERB
bibechana-58684	63	5	6	6	NUM
bibechana-58684	63	6	-	-	SYM
bibechana-58684	63	7	311+g(d	311+g(d	NUM
bibechana-58684	63	8	′	′	NOUN
bibechana-58684	63	9	,	,	PUNCT
bibechana-58684	63	10	p	p	NOUN
bibechana-58684	63	11	′	′	NOUN
bibechana-58684	63	12	)	)	PUNCT
bibechana-58684	63	13	basis	basis	NOUN
bibechana-58684	63	14	set	set	NOUN
bibechana-58684	63	15	based	base	VERB
bibechana-58684	63	16	on	on	ADP
bibechana-58684	63	17	becke	becke	NOUN
bibechana-58684	63	18	’s	’s	PART
bibechana-58684	63	19	three	three	NUM
bibechana-58684	63	20	parameter	parameter	NOUN
bibechana-58684	63	21	(	(	PUNCT
bibechana-58684	63	22	local	local	ADJ
bibechana-58684	63	23	,	,	PUNCT
bibechana-58684	63	24	non	non	ADJ
bibechana-58684	63	25	-	-	ADJ
bibechana-58684	63	26	local	local	ADJ
bibechana-58684	63	27	,	,	PUNCT
bibechana-58684	63	28	hartreefock	hartreefock	NOUN
bibechana-58684	63	29	)	)	PUNCT
bibechana-58684	63	30	hybrid	hybrid	NOUN
bibechana-58684	63	31	exchange	exchange	NOUN
bibechana-58684	63	32	functional	functional	ADJ
bibechana-58684	63	33	with	with	ADP
bibechana-58684	63	34	leeyang	leeyang	NOUN
bibechana-58684	63	35	pair	pair	NOUN
bibechana-58684	63	36	correlation	correlation	NOUN
bibechana-58684	63	37	functional	functional	ADJ
bibechana-58684	63	38	b3lyp	b3lyp	PUNCT
bibechana-58684	64	1	[	[	X
bibechana-58684	64	2	12,13	12,13	NUM
bibechana-58684	64	3	]	]	PUNCT
bibechana-58684	64	4	at	at	ADP
bibechana-58684	64	5	charge	charge	NOUN
bibechana-58684	64	6	value	value	NOUN
bibechana-58684	64	7	zero	zero	NUM
bibechana-58684	64	8	.	.	PUNCT
bibechana-58684	65	1	gaussian	gaussian	ADJ
bibechana-58684	65	2	calculation	calculation	NOUN
bibechana-58684	65	3	is	be	AUX
bibechana-58684	65	4	the	the	DET
bibechana-58684	65	5	best	well	ADV
bibechana-58684	65	6	prepared	prepared	ADJ
bibechana-58684	65	7	using	use	VERB
bibechana-58684	65	8	gauss	gauss	ADJ
bibechana-58684	65	9	view	view	NOUN
bibechana-58684	65	10	6.0	6.0	NUM
bibechana-58684	65	11	interface	interface	NOUN
bibechana-58684	65	12	.	.	PUNCT
bibechana-58684	66	1	gaussian	gaussian	NOUN
bibechana-58684	66	2	09w	09w	NOUN
bibechana-58684	66	3	is	be	AUX
bibechana-58684	66	4	a	a	DET
bibechana-58684	66	5	general	general	ADJ
bibechana-58684	66	6	-	-	PUNCT
bibechana-58684	66	7	purpose	purpose	NOUN
bibechana-58684	66	8	ab	ab	PROPN
bibechana-58684	66	9	initio	initio	PROPN
bibechana-58684	66	10	electronic	electronic	ADJ
bibechana-58684	66	11	structure	structure	NOUN
bibechana-58684	66	12	package	package	NOUN
bibechana-58684	66	13	which	which	PRON
bibechana-58684	66	14	can	can	AUX
bibechana-58684	66	15	predict	predict	VERB
bibechana-58684	66	16	many	many	ADJ
bibechana-58684	66	17	properties	property	NOUN
bibechana-58684	66	18	of	of	ADP
bibechana-58684	66	19	molecule	molecule	NOUN
bibechana-58684	66	20	and	and	CCONJ
bibechana-58684	66	21	reaction	reaction	NOUN
bibechana-58684	66	22	pathways	pathway	NOUN
bibechana-58684	66	23	based	base	VERB
bibechana-58684	66	24	on	on	ADP
bibechana-58684	66	25	various	various	ADJ
bibechana-58684	66	26	uncorrelated	uncorrelated	ADJ
bibechana-58684	66	27	and	and	CCONJ
bibechana-58684	66	28	correlated	correlate	VERB
bibechana-58684	66	29	wave	wave	NOUN
bibechana-58684	66	30	function	function	NOUN
bibechana-58684	66	31	.	.	PUNCT
bibechana-58684	67	1	after	after	ADP
bibechana-58684	67	2	processing	process	VERB
bibechana-58684	67	3	gaussian	gaussian	NOUN
bibechana-58684	67	4	,	,	PUNCT
bibechana-58684	67	5	the	the	DET
bibechana-58684	67	6	.log	.log	NOUN
bibechana-58684	67	7	file	file	NOUN
bibechana-58684	67	8	and	and	CCONJ
bibechana-58684	67	9	.chk	.chk	ADJ
bibechana-58684	67	10	file	file	NOUN
bibechana-58684	67	11	obtained	obtain	VERB
bibechana-58684	67	12	from	from	ADP
bibechana-58684	67	13	gaussian	gaussian	NOUN
bibechana-58684	67	14	used	use	VERB
bibechana-58684	67	15	to	to	PART
bibechana-58684	67	16	generate	generate	VERB
bibechana-58684	67	17	various	various	ADJ
bibechana-58684	67	18	surface	surface	NOUN
bibechana-58684	67	19	representation	representation	NOUN
bibechana-58684	67	20	and	and	CCONJ
bibechana-58684	67	21	to	to	PART
bibechana-58684	67	22	observe	observe	VERB
bibechana-58684	67	23	various	various	ADJ
bibechana-58684	67	24	result	result	NOUN
bibechana-58684	67	25	[	[	X
bibechana-58684	67	26	14	14	NUM
bibechana-58684	67	27	]	]	PUNCT
bibechana-58684	67	28	.	.	PUNCT
bibechana-58684	68	1	the	the	DET
bibechana-58684	68	2	basis	basis	NOUN
bibechana-58684	68	3	set	set	NOUN
bibechana-58684	68	4	used	use	VERB
bibechana-58684	68	5	here	here	ADV
bibechana-58684	68	6	is	be	AUX
bibechana-58684	68	7	the	the	DET
bibechana-58684	68	8	6	6	NUM
bibechana-58684	68	9	-	-	SYM
bibechana-58684	68	10	311+g(d	311+g(d	NUM
bibechana-58684	68	11	′	′	NOUN
bibechana-58684	68	12	,	,	PUNCT
bibechana-58684	68	13	p	p	NOUN
bibechana-58684	68	14	′	′	NOUN
bibechana-58684	68	15	)	)	PUNCT
bibechana-58684	68	16	augmented	augment	VERB
bibechana-58684	68	17	by	by	ADP
bibechana-58684	68	18	‘	'	PUNCT
bibechana-58684	68	19	d	d	NOUN
bibechana-58684	68	20	’	'	PUNCT
bibechana-58684	68	21	polarization	polarization	NOUN
bibechana-58684	68	22	functions	function	NOUN
bibechana-58684	68	23	on	on	ADP
bibechana-58684	68	24	heavy	heavy	ADJ
bibechana-58684	68	25	atom	atom	NOUN
bibechana-58684	68	26	and	and	CCONJ
bibechana-58684	68	27	‘	'	PUNCT
bibechana-58684	68	28	p	p	X
bibechana-58684	68	29	’	'	PUNCT
bibechana-58684	68	30	polarization	polarization	NOUN
bibechana-58684	68	31	functions	function	NOUN
bibechana-58684	68	32	on	on	ADP
bibechana-58684	68	33	hydrogen	hydrogen	NOUN
bibechana-58684	68	34	atom	atom	NOUN
bibechana-58684	68	35	as	as	ADV
bibechana-58684	68	36	well	well	ADV
bibechana-58684	68	37	as	as	ADP
bibechana-58684	68	38	diffuse	diffuse	ADJ
bibechana-58684	68	39	function	function	NOUN
bibechana-58684	68	40	for	for	ADP
bibechana-58684	68	41	both	both	PRON
bibechana-58684	68	42	hydrogen	hydrogen	NOUN
bibechana-58684	68	43	and	and	CCONJ
bibechana-58684	68	44	heavy	heavy	ADJ
bibechana-58684	68	45	atoms	atom	NOUN
bibechana-58684	68	46	[	[	X
bibechana-58684	68	47	15	15	NUM
bibechana-58684	68	48	]	]	PUNCT
bibechana-58684	68	49	.	.	PUNCT
bibechana-58684	69	1	thermodynamic	thermodynamic	ADJ
bibechana-58684	69	2	parameter	parameter	NOUN
bibechana-58684	69	3	such	such	ADJ
bibechana-58684	69	4	as	as	ADP
bibechana-58684	69	5	heat	heat	NOUN
bibechana-58684	69	6	capacity	capacity	NOUN
bibechana-58684	69	7	at	at	ADP
bibechana-58684	69	8	constant	constant	ADJ
bibechana-58684	69	9	volume	volume	NOUN
bibechana-58684	69	10	(	(	PUNCT
bibechana-58684	69	11	cv	cv	PROPN
bibechana-58684	69	12	)	)	PUNCT
bibechana-58684	69	13	,	,	PUNCT
bibechana-58684	69	14	heat	heat	NOUN
bibechana-58684	69	15	capacity	capacity	NOUN
bibechana-58684	69	16	at	at	ADP
bibechana-58684	69	17	constant	constant	ADJ
bibechana-58684	69	18	pressure	pressure	NOUN
bibechana-58684	69	19	(	(	PUNCT
bibechana-58684	69	20	cp	cp	NOUN
bibechana-58684	69	21	)	)	PUNCT
bibechana-58684	69	22	,	,	PUNCT
bibechana-58684	69	23	entropy	entropy	NOUN
bibechana-58684	69	24	(	(	PUNCT
bibechana-58684	69	25	s	s	NOUN
bibechana-58684	69	26	)	)	PUNCT
bibechana-58684	69	27	,	,	PUNCT
bibechana-58684	69	28	internal	internal	ADJ
bibechana-58684	69	29	energy	energy	NOUN
bibechana-58684	69	30	(	(	PUNCT
bibechana-58684	69	31	u	u	NOUN
bibechana-58684	69	32	)	)	PUNCT
bibechana-58684	69	33	,	,	PUNCT
bibechana-58684	69	34	enthalpy	enthalpy	NOUN
bibechana-58684	69	35	(	(	PUNCT
bibechana-58684	69	36	h	h	NOUN
bibechana-58684	69	37	)	)	PUNCT
bibechana-58684	69	38	,	,	PUNCT
bibechana-58684	69	39	entrophy	entrophy	NOUN
bibechana-58684	69	40	(	(	PUNCT
bibechana-58684	69	41	s	s	NOUN
bibechana-58684	69	42	)	)	PUNCT
bibechana-58684	69	43	and	and	CCONJ
bibechana-58684	69	44	gibb	gibb	PROPN
bibechana-58684	69	45	’s	’s	PART
bibechana-58684	69	46	free	free	ADJ
bibechana-58684	69	47	energy	energy	NOUN
bibechana-58684	69	48	(	(	PUNCT
bibechana-58684	69	49	g	g	NOUN
bibechana-58684	69	50	)	)	PUNCT
bibechana-58684	69	51	were	be	AUX
bibechana-58684	69	52	calculated	calculate	VERB
bibechana-58684	69	53	using	use	VERB
bibechana-58684	69	54	moltran	moltran	NOUN
bibechana-58684	69	55	software	software	NOUN
bibechana-58684	69	56	.	.	PUNCT
bibechana-58684	70	1	in	in	ADP
bibechana-58684	70	2	addition	addition	NOUN
bibechana-58684	70	3	to	to	ADP
bibechana-58684	70	4	this	this	PRON
bibechana-58684	70	5	,	,	PUNCT
bibechana-58684	70	6	gausssum	gausssum	NOUN
bibechana-58684	70	7	3.0.2	3.0.2	NUM
bibechana-58684	70	8	was	be	AUX
bibechana-58684	70	9	used	use	VERB
bibechana-58684	70	10	to	to	PART
bibechana-58684	70	11	calculate	calculate	VERB
bibechana-58684	70	12	the	the	DET
bibechana-58684	70	13	density	density	NOUN
bibechana-58684	70	14	of	of	ADP
bibechana-58684	70	15	states	state	NOUN
bibechana-58684	70	16	(	(	PUNCT
bibechana-58684	70	17	dos	dos	PROPN
bibechana-58684	70	18	)	)	PUNCT
bibechana-58684	70	19	.	.	PUNCT
bibechana-58684	71	1	3	3	NUM
bibechana-58684	71	2	results	result	NOUN
bibechana-58684	71	3	and	and	CCONJ
bibechana-58684	71	4	discussion	discussion	NOUN
bibechana-58684	71	5	3.1	3.1	NUM
bibechana-58684	71	6	geometry	geometry	NOUN
bibechana-58684	71	7	optimization	optimization	NOUN
bibechana-58684	71	8	geometry	geometry	NOUN
bibechana-58684	71	9	optimization	optimization	NOUN
bibechana-58684	71	10	is	be	AUX
bibechana-58684	71	11	a	a	DET
bibechana-58684	71	12	method	method	NOUN
bibechana-58684	71	13	to	to	PART
bibechana-58684	71	14	predict	predict	VERB
bibechana-58684	71	15	the	the	DET
bibechana-58684	71	16	three	three	NUM
bibechana-58684	71	17	-	-	PUNCT
bibechana-58684	71	18	dimensional	dimensional	ADJ
bibechana-58684	71	19	arrangement	arrangement	NOUN
bibechana-58684	71	20	of	of	ADP
bibechana-58684	71	21	the	the	DET
bibechana-58684	71	22	atoms	atom	NOUN
bibechana-58684	71	23	in	in	ADP
bibechana-58684	71	24	a	a	DET
bibechana-58684	71	25	molecules	molecule	NOUN
bibechana-58684	71	26	with	with	ADP
bibechana-58684	71	27	minimum	minimum	ADJ
bibechana-58684	71	28	energy	energy	NOUN
bibechana-58684	71	29	[	[	X
bibechana-58684	71	30	16	16	NUM
bibechana-58684	71	31	]	]	PUNCT
bibechana-58684	71	32	.	.	PUNCT
bibechana-58684	72	1	it	it	PRON
bibechana-58684	72	2	is	be	AUX
bibechana-58684	72	3	the	the	DET
bibechana-58684	72	4	first	first	ADJ
bibechana-58684	72	5	task	task	NOUN
bibechana-58684	72	6	to	to	PART
bibechana-58684	72	7	do	do	VERB
bibechana-58684	72	8	while	while	SCONJ
bibechana-58684	72	9	performing	perform	VERB
bibechana-58684	72	10	the	the	DET
bibechana-58684	72	11	computational	computational	ADJ
bibechana-58684	72	12	work	work	NOUN
bibechana-58684	72	13	for	for	ADP
bibechana-58684	72	14	the	the	DET
bibechana-58684	72	15	given	give	VERB
bibechana-58684	72	16	molecules	molecule	NOUN
bibechana-58684	72	17	.	.	PUNCT
bibechana-58684	73	1	figures	figure	NOUN
bibechana-58684	73	2	1(a	1(a	NUM
bibechana-58684	73	3	)	)	PUNCT
bibechana-58684	73	4	(	(	PUNCT
bibechana-58684	73	5	b	b	X
bibechana-58684	73	6	)	)	PUNCT
bibechana-58684	73	7	(	(	PUNCT
bibechana-58684	73	8	c	c	NOUN
bibechana-58684	73	9	)	)	PUNCT
bibechana-58684	73	10	and	and	CCONJ
bibechana-58684	73	11	(	(	PUNCT
bibechana-58684	73	12	d	d	X
bibechana-58684	73	13	)	)	PUNCT
bibechana-58684	73	14	show	show	VERB
bibechana-58684	73	15	the	the	DET
bibechana-58684	73	16	optimized	optimize	VERB
bibechana-58684	73	17	structure	structure	NOUN
bibechana-58684	73	18	,	,	PUNCT
bibechana-58684	73	19	symbol	symbol	NOUN
bibechana-58684	73	20	and	and	CCONJ
bibechana-58684	73	21	numbering	numbering	NOUN
bibechana-58684	73	22	of	of	ADP
bibechana-58684	73	23	atoms	atom	NOUN
bibechana-58684	73	24	of	of	ADP
bibechana-58684	73	25	formaldehyde	formaldehyde	NOUN
bibechana-58684	73	26	,	,	PUNCT
bibechana-58684	73	27	acetone	acetone	NOUN
bibechana-58684	73	28	,	,	PUNCT
bibechana-58684	73	29	acetyl	acetyl	NOUN
bibechana-58684	73	30	chloride	chloride	NOUN
bibechana-58684	73	31	,	,	PUNCT
bibechana-58684	73	32	methyl	methyl	NOUN
bibechana-58684	73	33	acetate	acetate	NOUN
bibechana-58684	73	34	.	.	PUNCT
bibechana-58684	74	1	listed	list	VERB
bibechana-58684	74	2	figures	figure	NOUN
bibechana-58684	74	3	1(a	1(a	NUM
bibechana-58684	74	4	)	)	PUNCT
bibechana-58684	74	5	(	(	PUNCT
bibechana-58684	74	6	b	b	X
bibechana-58684	74	7	)	)	PUNCT
bibechana-58684	74	8	(	(	PUNCT
bibechana-58684	74	9	c	c	NOUN
bibechana-58684	74	10	)	)	PUNCT
bibechana-58684	74	11	and	and	CCONJ
bibechana-58684	74	12	(	(	PUNCT
bibechana-58684	74	13	d	d	X
bibechana-58684	74	14	)	)	PUNCT
bibechana-58684	74	15	are	be	AUX
bibechana-58684	74	16	from	from	ADP
bibechana-58684	74	17	the	the	DET
bibechana-58684	74	18	dft	dft	PROPN
bibechana-58684	74	19	calculation	calculation	NOUN
bibechana-58684	74	20	and	and	CCONJ
bibechana-58684	74	21	they	they	PRON
bibechana-58684	74	22	have	have	VERB
bibechana-58684	74	23	their	their	PRON
bibechana-58684	74	24	respective	respective	ADJ
bibechana-58684	74	25	total	total	ADJ
bibechana-58684	74	26	energy	energy	NOUN
bibechana-58684	74	27	versus	versus	ADP
bibechana-58684	74	28	optimization	optimization	NOUN
bibechana-58684	74	29	step	step	NOUN
bibechana-58684	74	30	number	number	NOUN
bibechana-58684	74	31	in	in	ADP
bibechana-58684	74	32	optimization	optimization	NOUN
bibechana-58684	74	33	state	state	NOUN
bibechana-58684	74	34	.	.	PUNCT
bibechana-58684	75	1	for	for	ADP
bibechana-58684	75	2	formaldehyde	formaldehyde	NOUN
bibechana-58684	75	3	,	,	PUNCT
bibechana-58684	75	4	the	the	DET
bibechana-58684	75	5	optimization	optimization	NOUN
bibechana-58684	75	6	step	step	NOUN
bibechana-58684	75	7	starts	start	VERB
bibechana-58684	75	8	from	from	ADP
bibechana-58684	75	9	the	the	DET
bibechana-58684	75	10	energy	energy	NOUN
bibechana-58684	75	11	of	of	ADP
bibechana-58684	75	12	-114.51282	-114.51282	NOUN
bibechana-58684	75	13	hartree	hartree	NOUN
bibechana-58684	75	14	and	and	CCONJ
bibechana-58684	75	15	gets	get	AUX
bibechana-58684	75	16	optimized	optimize	VERB
bibechana-58684	75	17	in	in	ADP
bibechana-58684	75	18	the	the	DET
bibechana-58684	75	19	energy	energy	NOUN
bibechana-58684	75	20	-114.5129634	-114.5129634	PROPN
bibechana-58684	75	21	hartree	hartree	NOUN
bibechana-58684	75	22	.	.	PUNCT
bibechana-58684	76	1	similarly	similarly	ADV
bibechana-58684	76	2	for	for	ADP
bibechana-58684	76	3	acetone	acetone	NOUN
bibechana-58684	76	4	,	,	PUNCT
bibechana-58684	76	5	acetyl	acetyl	NOUN
bibechana-58684	76	6	chloride	chloride	NOUN
bibechana-58684	76	7	and	and	CCONJ
bibechana-58684	76	8	methyl	methyl	NOUN
bibechana-58684	76	9	acetate	acetate	NOUN
bibechana-58684	76	10	,	,	PUNCT
bibechana-58684	76	11	optimization	optimization	NOUN
bibechana-58684	76	12	step	step	NOUN
bibechana-58684	76	13	start	start	VERB
bibechana-58684	76	14	from	from	ADP
bibechana-58684	76	15	-193.74375	-193.74375	ADJ
bibechana-58684	76	16	hartree	hartree	NOUN
bibechana-58684	76	17	,	,	PUNCT
bibechana-58684	76	18	-613.26	-613.26	PROPN
bibechana-58684	76	19	hartree	hartree	NOUN
bibechana-58684	76	20	,	,	PUNCT
bibechana-58684	76	21	-266.805	-266.805	PROPN
bibechana-58684	76	22	hartree	hartree	VERB
bibechana-58684	76	23	and	and	CCONJ
bibechana-58684	76	24	gets	get	AUX
bibechana-58684	76	25	optimized	optimize	VERB
bibechana-58684	76	26	in	in	ADP
bibechana-58684	76	27	the	the	DET
bibechana-58684	76	28	energy	energy	NOUN
bibechana-58684	76	29	-193.1744033	-193.1744033	PROPN
bibechana-58684	76	30	hartree	hartree	NOUN
bibechana-58684	76	31	,	,	PUNCT
bibechana-58684	76	32	-613.2941798	-613.2941798	NOUN
bibechana-58684	76	33	hartree	hartree	NOUN
bibechana-58684	76	34	,	,	PUNCT
bibechana-58684	76	35	-266.8358066	-266.8358066	PROPN
bibechana-58684	76	36	hartree	hartree	ADJ
bibechana-58684	76	37	respectively	respectively	ADV
bibechana-58684	76	38	[	[	X
bibechana-58684	76	39	17	17	NUM
bibechana-58684	76	40	]	]	SYM
bibechana-58684	76	41	.	.	PUNCT
bibechana-58684	77	1	3.2	3.2	NUM
bibechana-58684	77	2	vibrational	vibrational	ADJ
bibechana-58684	77	3	analysis	analysis	NOUN
bibechana-58684	77	4	ir	ir	NOUN
bibechana-58684	77	5	spectroscopy	spectroscopy	NOUN
bibechana-58684	77	6	or	or	CCONJ
bibechana-58684	77	7	vibrational	vibrational	ADJ
bibechana-58684	77	8	spectroscopy	spectroscopy	NOUN
bibechana-58684	77	9	is	be	AUX
bibechana-58684	77	10	a	a	DET
bibechana-58684	77	11	tool	tool	NOUN
bibechana-58684	77	12	for	for	ADP
bibechana-58684	77	13	the	the	DET
bibechana-58684	77	14	measurement	measurement	NOUN
bibechana-58684	77	15	of	of	ADP
bibechana-58684	77	16	interaction	interaction	NOUN
bibechana-58684	77	17	of	of	ADP
bibechana-58684	77	18	infrared	infrared	ADJ
bibechana-58684	77	19	radiation	radiation	NOUN
bibechana-58684	77	20	with	with	ADP
bibechana-58684	77	21	matter	matter	NOUN
bibechana-58684	77	22	by	by	ADP
bibechana-58684	77	23	absorption	absorption	NOUN
bibechana-58684	77	24	,	,	PUNCT
bibechana-58684	77	25	emission	emission	NOUN
bibechana-58684	77	26	or	or	CCONJ
bibechana-58684	77	27	reflection	reflection	NOUN
bibechana-58684	77	28	.	.	PUNCT
bibechana-58684	78	1	basic	basic	ADJ
bibechana-58684	78	2	principle	principle	NOUN
bibechana-58684	78	3	of	of	ADP
bibechana-58684	78	4	it	it	PRON
bibechana-58684	78	5	states	state	VERB
bibechana-58684	78	6	molecules	molecule	NOUN
bibechana-58684	78	7	absorb	absorb	VERB
bibechana-58684	78	8	specific	specific	ADJ
bibechana-58684	78	9	frequencies	frequency	NOUN
bibechana-58684	78	10	that	that	PRON
bibechana-58684	78	11	are	be	AUX
bibechana-58684	78	12	characteristics	characteristic	NOUN
bibechana-58684	78	13	of	of	ADP
bibechana-58684	78	14	their	their	PRON
bibechana-58684	78	15	structure	structure	NOUN
bibechana-58684	78	16	.	.	PUNCT
bibechana-58684	79	1	the	the	DET
bibechana-58684	79	2	interaction	interaction	NOUN
bibechana-58684	79	3	of	of	ADP
bibechana-58684	79	4	the	the	DET
bibechana-58684	79	5	matter	matter	NOUN
bibechana-58684	79	6	in	in	ADP
bibechana-58684	79	7	infrared	infrared	ADJ
bibechana-58684	79	8	radiation	radiation	NOUN
bibechana-58684	79	9	signifies	signify	VERB
bibechana-58684	79	10	the	the	DET
bibechana-58684	79	11	ir	ir	NOUN
bibechana-58684	79	12	spectroscopy	spectroscopy	NOUN
bibechana-58684	79	13	and	and	CCONJ
bibechana-58684	79	14	its	its	PRON
bibechana-58684	79	15	spectrum	spectrum	NOUN
bibechana-58684	79	16	shows	show	VERB
bibechana-58684	79	17	the	the	DET
bibechana-58684	79	18	relationship	relationship	NOUN
bibechana-58684	79	19	between	between	ADP
bibechana-58684	79	20	frequency	frequency	NOUN
bibechana-58684	79	21	and	and	CCONJ
bibechana-58684	79	22	wave	wave	NOUN
bibechana-58684	79	23	length	length	NOUN
bibechana-58684	79	24	of	of	ADP
bibechana-58684	79	25	the	the	DET
bibechana-58684	79	26	infrared	infrared	ADJ
bibechana-58684	79	27	light	light	NOUN
bibechana-58684	79	28	(	(	PUNCT
bibechana-58684	79	29	transmittance	transmittance	NOUN
bibechana-58684	79	30	or	or	CCONJ
bibechana-58684	79	31	absorption	absorption	NOUN
bibechana-58684	79	32	)	)	PUNCT
bibechana-58684	80	1	[	[	X
bibechana-58684	80	2	18	18	NUM
bibechana-58684	80	3	]	]	PUNCT
bibechana-58684	80	4	.	.	PUNCT
bibechana-58684	81	1	the	the	DET
bibechana-58684	81	2	greater	great	ADJ
bibechana-58684	81	3	the	the	DET
bibechana-58684	81	4	frequency	frequency	NOUN
bibechana-58684	81	5	of	of	ADP
bibechana-58684	81	6	oscillation	oscillation	NOUN
bibechana-58684	81	7	of	of	ADP
bibechana-58684	81	8	chemical	chemical	NOUN
bibechana-58684	81	9	bond	bond	NOUN
bibechana-58684	81	10	,	,	PUNCT
bibechana-58684	81	11	greater	great	ADJ
bibechana-58684	81	12	is	be	AUX
bibechana-58684	81	13	the	the	DET
bibechana-58684	81	14	wavenumber	wavenumber	NOUN
bibechana-58684	81	15	.	.	PUNCT
bibechana-58684	82	1	by	by	ADP
bibechana-58684	82	2	using	use	VERB
bibechana-58684	82	3	ir	ir	PROPN
bibechana-58684	82	4	spectrum	spectrum	NOUN
bibechana-58684	82	5	,	,	PUNCT
bibechana-58684	82	6	it	it	PRON
bibechana-58684	82	7	is	be	AUX
bibechana-58684	82	8	distinguished	distinguish	VERB
bibechana-58684	82	9	that	that	PRON
bibechana-58684	82	10	which	which	DET
bibechana-58684	82	11	chemical	chemical	ADJ
bibechana-58684	82	12	bond	bond	NOUN
bibechana-58684	82	13	and	and	CCONJ
bibechana-58684	82	14	possible	possible	ADJ
bibechana-58684	82	15	functional	functional	ADJ
bibechana-58684	82	16	group	group	NOUN
bibechana-58684	82	17	oscillates	oscillate	NOUN
bibechana-58684	82	18	with	with	ADP
bibechana-58684	82	19	how	how	SCONJ
bibechana-58684	82	20	much	much	ADJ
bibechana-58684	82	21	of	of	ADP
bibechana-58684	82	22	specific	specific	ADJ
bibechana-58684	82	23	frequency	frequency	NOUN
bibechana-58684	82	24	that	that	PRON
bibechana-58684	82	25	corresponds	correspond	VERB
bibechana-58684	82	26	to	to	ADP
bibechana-58684	82	27	certain	certain	ADJ
bibechana-58684	82	28	amount	amount	NOUN
bibechana-58684	82	29	of	of	ADP
bibechana-58684	82	30	energy	energy	NOUN
bibechana-58684	82	31	.	.	PUNCT
bibechana-58684	83	1	c	c	X
bibechana-58684	83	2	-	-	PUNCT
bibechana-58684	83	3	h	h	NOUN
bibechana-58684	83	4	vibrations	vibration	NOUN
bibechana-58684	83	5	most	most	ADV
bibechana-58684	83	6	organic	organic	ADJ
bibechana-58684	83	7	molecules	molecule	NOUN
bibechana-58684	83	8	contain	contain	VERB
bibechana-58684	83	9	alkane	alkane	NOUN
bibechana-58684	83	10	residues	residue	NOUN
bibechana-58684	83	11	and	and	CCONJ
bibechana-58684	83	12	their	their	PRON
bibechana-58684	83	13	general	general	ADJ
bibechana-58684	83	14	appearance	appearance	NOUN
bibechana-58684	83	15	can	can	AUX
bibechana-58684	83	16	be	be	AUX
bibechana-58684	83	17	seen	see	VERB
bibechana-58684	83	18	in	in	ADP
bibechana-58684	83	19	the	the	DET
bibechana-58684	83	20	infrared	infrared	ADJ
bibechana-58684	83	21	spectrum	spectrum	NOUN
bibechana-58684	83	22	.	.	PUNCT
bibechana-58684	84	1	figure	figure	NOUN
bibechana-58684	84	2	2	2	NUM
bibechana-58684	84	3	is	be	AUX
bibechana-58684	84	4	the	the	DET
bibechana-58684	84	5	ir	ir	PROPN
bibechana-58684	84	6	spectrum	spectrum	NOUN
bibechana-58684	84	7	of	of	ADP
bibechana-58684	84	8	formaldehyde	formaldehyde	NOUN
bibechana-58684	84	9	and	and	CCONJ
bibechana-58684	84	10	it	it	PRON
bibechana-58684	84	11	reveals	reveal	VERB
bibechana-58684	84	12	the	the	DET
bibechana-58684	84	13	presence	presence	NOUN
bibechana-58684	84	14	of	of	ADP
bibechana-58684	84	15	h	h	NOUN
bibechana-58684	84	16	-	-	PUNCT
bibechana-58684	84	17	ch	ch	NOUN
bibechana-58684	84	18	in	in	ADP
bibechana-58684	84	19	-	-	PUNCT
bibechana-58684	84	20	plane	plane	NOUN
bibechana-58684	84	21	scissoring	scissoring	NOUN
bibechana-58684	84	22	stretching	stretch	VERB
bibechana-58684	84	23	at	at	ADP
bibechana-58684	84	24	2910.1248	2910.1248	PROPN
bibechana-58684	84	25	cm−1	cm−1	NOUN
bibechana-58684	84	26	,	,	PUNCT
bibechana-58684	84	27	c	c	NOUN
bibechana-58684	84	28	-	-	PUNCT
bibechana-58684	84	29	h	h	NOUN
bibechana-58684	84	30	asymmetric	asymmetric	ADJ
bibechana-58684	84	31	stretching	stretching	NOUN
bibechana-58684	84	32	at	at	ADP
bibechana-58684	84	33	1257.5142	1257.5142	NUM
bibechana-58684	84	34	cm−1	cm−1	NOUN
bibechana-58684	84	35	,	,	PUNCT
bibechana-58684	84	36	ch	ch	NOUN
bibechana-58684	84	37	symmetric	symmetric	NOUN
bibechana-58684	84	38	stretching	stretch	VERB
bibechana-58684	84	39	at	at	ADP
bibechana-58684	84	40	1528.7213	1528.7213	NUM
bibechana-58684	84	41	cm−1	cm−1	NOUN
bibechana-58684	84	42	,	,	PUNCT
bibechana-58684	84	43	h	h	NOUN
bibechana-58684	84	44	-	-	PUNCT
bibechana-58684	84	45	ch	ch	NOUN
bibechana-58684	84	46	out	out	ADP
bibechana-58684	84	47	-	-	PUNCT
bibechana-58684	84	48	of	of	ADP
bibechana-58684	84	49	-	-	PUNCT
bibechana-58684	84	50	plane	plane	NOUN
bibechana-58684	84	51	wagging	wagging	NOUN
bibechana-58684	84	52	at	at	ADP
bibechana-58684	84	53	1190.7995	1190.7995	PROPN
bibechana-58684	84	54	cm−1	cm−1	PROPN
bibechana-58684	84	55	.	.	PUNCT
bibechana-58684	85	1	figure	figure	NOUN
bibechana-58684	85	2	3	3	NUM
bibechana-58684	85	3	is	be	AUX
bibechana-58684	85	4	the	the	DET
bibechana-58684	85	5	ir	ir	PROPN
bibechana-58684	85	6	spectrum	spectrum	NOUN
bibechana-58684	85	7	for	for	ADP
bibechana-58684	85	8	acetone	acetone	NOUN
bibechana-58684	85	9	having	have	VERB
bibechana-58684	85	10	ch	ch	PROPN
bibechana-58684	85	11	asymmetric	asymmetric	NOUN
bibechana-58684	85	12	stretching	stretching	NOUN
bibechana-58684	85	13	at	at	ADP
bibechana-58684	85	14	3161.0988	3161.0988	NUM
bibechana-58684	85	15	cm−1	cm−1	NOUN
bibechana-58684	85	16	,	,	PUNCT
bibechana-58684	85	17	h	h	NOUN
bibechana-58684	85	18	-	-	PUNCT
bibechana-58684	85	19	ch	ch	NOUN
bibechana-58684	85	20	assymetric	assymetric	NOUN
bibechana-58684	85	21	stretching	stretching	NOUN
bibechana-58684	85	22	at	at	ADP
bibechana-58684	85	23	3105.5663	3105.5663	PROPN
bibechana-58684	85	24	cm−1	cm−1	PROPN
bibechana-58684	85	25	,	,	PUNCT
bibechana-58684	85	26	c	c	NOUN
bibechana-58684	85	27	-	-	ADJ
bibechana-58684	85	28	h	h	NOUN
bibechana-58684	85	29	symmetric	symmetric	ADJ
bibechana-58684	85	30	stretching	stretch	VERB
bibechana-58684	85	31	at	at	ADP
bibechana-58684	85	32	3039.159	3039.159	NUM
bibechana-58684	85	33	cm−1	cm−1	NOUN
bibechana-58684	85	34	,	,	PUNCT
bibechana-58684	85	35	c	c	NOUN
bibechana-58684	85	36	-	-	PUNCT
bibechana-58684	85	37	h	h	PROPN
bibechana-58684	85	38	inplane	inplane	NOUN
bibechana-58684	85	39	scissoring	scissor	VERB
bibechana-58684	85	40	at	at	ADP
bibechana-58684	85	41	1382.2427	1382.2427	NUM
bibechana-58684	85	42	cm−1	cm−1	NOUN
bibechana-58684	85	43	and	and	CCONJ
bibechana-58684	85	44	c	c	NOUN
bibechana-58684	85	45	-	-	PUNCT
bibechana-58684	85	46	c	c	NOUN
bibechana-58684	85	47	-	-	PUNCT
bibechana-58684	85	48	c	c	NOUN
bibechana-58684	85	49	-	-	PUNCT
bibechana-58684	85	50	h	h	NOUN
bibechana-58684	85	51	in	in	ADP
bibechana-58684	85	52	plane	plane	NOUN
bibechana-58684	85	53	rocking	rock	VERB
bibechana-58684	85	54	at	at	ADP
bibechana-58684	85	55	1234.2899	1234.2899	PROPN
bibechana-58684	85	56	cm−1	cm−1	PROPN
bibechana-58684	85	57	.	.	PUNCT
bibechana-58684	86	1	figure	figure	NOUN
bibechana-58684	86	2	4	4	NUM
bibechana-58684	86	3	is	be	AUX
bibechana-58684	86	4	the	the	DET
bibechana-58684	86	5	ir	ir	PROPN
bibechana-58684	86	6	spectrum	spectrum	NOUN
bibechana-58684	86	7	of	of	ADP
bibechana-58684	86	8	acetyl	acetyl	NOUN
bibechana-58684	86	9	chloride	chloride	NOUN
bibechana-58684	86	10	,	,	PUNCT
bibechana-58684	86	11	having	have	VERB
bibechana-58684	86	12	c	c	NOUN
bibechana-58684	86	13	-	-	PUNCT
bibechana-58684	86	14	h	h	NOUN
bibechana-58684	86	15	asymmetric	asymmetric	ADJ
bibechana-58684	86	16	stretching	stretching	NOUN
bibechana-58684	86	17	at	at	ADP
bibechana-58684	86	18	3331.3231	3331.3231	NUM
bibechana-58684	86	19	cm−1	cm−1	NOUN
bibechana-58684	86	20	and	and	CCONJ
bibechana-58684	86	21	2201.8905	2201.8905	VERB
bibechana-58684	86	22	cm−1	cm−1	NOUN
bibechana-58684	86	23	,	,	PUNCT
bibechana-58684	86	24	c	c	NOUN
bibechana-58684	86	25	-	-	PUNCT
bibechana-58684	86	26	c	c	NOUN
bibechana-58684	86	27	-	-	PUNCT
bibechana-58684	86	28	h	h	NOUN
bibechana-58684	86	29	in	in	ADP
bibechana-58684	86	30	-	-	PUNCT
bibechana-58684	86	31	plane	plane	NOUN
bibechana-58684	86	32	rocking	rock	VERB
bibechana-58684	86	33	at	at	ADP
bibechana-58684	86	34	282.2516	282.2516	NUM
bibechana-58684	86	35	cm−1	cm−1	NOUN
bibechana-58684	86	36	.	.	PUNCT
bibechana-58684	87	1	figure	figure	NOUN
bibechana-58684	87	2	5	5	NUM
bibechana-58684	87	3	is	be	AUX
bibechana-58684	87	4	the	the	DET
bibechana-58684	87	5	ir	ir	PROPN
bibechana-58684	87	6	spectrum	spectrum	NOUN
bibechana-58684	87	7	of	of	ADP
bibechana-58684	87	8	methyl	methyl	NOUN
bibechana-58684	87	9	acetate	acetate	PROPN
bibechana-58684	87	10	having	have	VERB
bibechana-58684	87	11	c	c	NOUN
bibechana-58684	87	12	-	-	PUNCT
bibechana-58684	87	13	h	h	NOUN
bibechana-58684	87	14	asymmetric	asymmetric	ADJ
bibechana-58684	87	15	stretching	stretching	NOUN
bibechana-58684	87	16	at	at	ADP
bibechana-58684	87	17	3179.0767	3179.0767	NUM
bibechana-58684	87	18	cm−1	cm−1	NOUN
bibechana-58684	87	19	,	,	PUNCT
bibechana-58684	87	20	3122.3869	3122.3869	NUM
bibechana-58684	87	21	cm−1	cm−1	NOUN
bibechana-58684	87	22	,	,	PUNCT
bibechana-58684	87	23	3041.8403	3041.8403	NUM
bibechana-58684	87	24	cm−1	cm−1	NOUN
bibechana-58684	87	25	,	,	PUNCT
bibechana-58684	87	26	h	h	NOUN
bibechana-58684	87	27	-	-	PUNCT
bibechana-58684	87	28	c	c	NOUN
bibechana-58684	87	29	-	-	PUNCT
bibechana-58684	87	30	h	h	NOUN
bibechana-58684	87	31	in	in	ADP
bibechana-58684	87	32	-	-	PUNCT
bibechana-58684	87	33	plane	plane	NOUN
bibechana-58684	87	34	scissoring	scissoring	NOUN
bibechana-58684	87	35	at	at	ADP
bibechana-58684	87	36	1393.9274	1393.9274	NUM
bibechana-58684	87	37	cm−1	cm−1	NOUN
bibechana-58684	87	38	,	,	PUNCT
bibechana-58684	87	39	h	h	NOUN
bibechana-58684	87	40	-	-	PUNCT
bibechana-58684	87	41	c	c	NOUN
bibechana-58684	87	42	-	-	PUNCT
bibechana-58684	87	43	h	h	NOUN
bibechana-58684	87	44	out	out	ADP
bibechana-58684	87	45	-	-	PUNCT
bibechana-58684	87	46	of	of	ADP
bibechana-58684	87	47	-	-	PUNCT
bibechana-58684	87	48	plane	plane	NOUN
bibechana-58684	87	49	wagging	wagging	NOUN
bibechana-58684	87	50	at	at	ADP
bibechana-58684	87	51	999.1881	999.1881	NUM
bibechana-58684	87	52	cm−1	cm−1	NOUN
bibechana-58684	87	53	.	.	PUNCT
bibechana-58684	88	1	c	c	X
bibechana-58684	88	2	=	=	SYM
bibechana-58684	88	3	o	o	NOUN
bibechana-58684	88	4	vibrations	vibration	VERB
bibechana-58684	88	5	the	the	DET
bibechana-58684	88	6	carbon	carbon	NOUN
bibechana-58684	88	7	-	-	PUNCT
bibechana-58684	88	8	oxygen	oxygen	NOUN
bibechana-58684	88	9	double	double	ADJ
bibechana-58684	88	10	bond	bond	NOUN
bibechana-58684	88	11	formed	form	VERB
bibechana-58684	88	12	by	by	ADP
bibechana-58684	88	13	π	π	PROPN
bibechana-58684	88	14	−	−	PROPN
bibechana-58684	88	15	π	π	PROPN
bibechana-58684	88	16	between	between	ADP
bibechana-58684	88	17	carbon	carbon	NOUN
bibechana-58684	88	18	and	and	CCONJ
bibechana-58684	88	19	oxygen	oxygen	NOUN
bibechana-58684	88	20	,	,	PUNCT
bibechana-58684	88	21	and	and	CCONJ
bibechana-58684	88	22	the	the	DET
bibechana-58684	88	23	lone	lone	ADJ
bibechana-58684	88	24	pair	pair	NOUN
bibechana-58684	88	25	of	of	ADP
bibechana-58684	88	26	electrons	electron	NOUN
bibechana-58684	88	27	on	on	ADP
bibechana-58684	88	28	oxygen	oxygen	NOUN
bibechana-58684	88	29	also	also	ADV
bibechana-58684	88	30	determines	determine	VERB
bibechana-58684	88	31	the	the	DET
bibechana-58684	88	32	nature	nature	NOUN
bibechana-58684	88	33	of	of	ADP
bibechana-58684	88	34	carbonyl	carbonyl	NOUN
bibechana-58684	88	35	group	group	NOUN
bibechana-58684	88	36	.	.	PUNCT
bibechana-58684	89	1	the	the	DET
bibechana-58684	89	2	c	c	PROPN
bibechana-58684	89	3	=	=	NOUN
bibechana-58684	89	4	o	o	NOUN
bibechana-58684	89	5	stretching	stretching	NOUN
bibechana-58684	89	6	is	be	AUX
bibechana-58684	89	7	a	a	DET
bibechana-58684	89	8	characteristic	characteristic	ADJ
bibechana-58684	89	9	wavenumber	wavenumber	NOUN
bibechana-58684	89	10	of	of	ADP
bibechana-58684	89	11	carboxylic	carboxylic	ADJ
bibechana-58684	89	12	acid	acid	NOUN
bibechana-58684	89	13	.	.	PUNCT
bibechana-58684	90	1	the	the	DET
bibechana-58684	90	2	carbonyl	carbonyl	NOUN
bibechana-58684	90	3	c	c	NOUN
bibechana-58684	90	4	=	=	NOUN
bibechana-58684	90	5	o	o	NOUN
bibechana-58684	90	6	stretching	stretch	VERB
bibechana-58684	90	7	vibrational	vibrational	ADJ
bibechana-58684	90	8	mode	mode	NOUN
bibechana-58684	90	9	is	be	AUX
bibechana-58684	90	10	expected	expect	VERB
bibechana-58684	90	11	to	to	PART
bibechana-58684	90	12	occur	occur	VERB
bibechana-58684	90	13	in	in	ADP
bibechana-58684	90	14	the	the	DET
bibechana-58684	90	15	region	region	NOUN
bibechana-58684	90	16	1680–1715	1680–1715	NUM
bibechana-58684	90	17	cm−1	cm−1	PROPN
bibechana-58684	90	18	.	.	PUNCT
bibechana-58684	91	1	figure	figure	NOUN
bibechana-58684	91	2	2	2	NUM
bibechana-58684	91	3	is	be	AUX
bibechana-58684	91	4	the	the	DET
bibechana-58684	91	5	ir	ir	PROPN
bibechana-58684	91	6	spectrum	spectrum	NOUN
bibechana-58684	91	7	of	of	ADP
bibechana-58684	91	8	formaldehyde	formaldehyde	NOUN
bibechana-58684	91	9	and	and	CCONJ
bibechana-58684	91	10	it	it	PRON
bibechana-58684	91	11	shows	show	VERB
bibechana-58684	91	12	c	c	NOUN
bibechana-58684	91	13	=	=	X
bibechana-58684	91	14	o	o	X
bibechana-58684	91	15	stretching	stretch	VERB
bibechana-58684	91	16	at	at	ADP
bibechana-58684	91	17	1816.9839	1816.9839	NUM
bibechana-58684	91	18	cm−1	cm−1	NOUN
bibechana-58684	91	19	.	.	PUNCT
bibechana-58684	92	1	figure	figure	NOUN
bibechana-58684	92	2	3	3	NUM
bibechana-58684	92	3	is	be	AUX
bibechana-58684	92	4	the	the	DET
bibechana-58684	92	5	ir	ir	PROPN
bibechana-58684	92	6	spectrum	spectrum	NOUN
bibechana-58684	92	7	for	for	ADP
bibechana-58684	92	8	acetone	acetone	NOUN
bibechana-58684	92	9	and	and	CCONJ
bibechana-58684	92	10	it	it	PRON
bibechana-58684	92	11	has	have	VERB
bibechana-58684	92	12	c	c	NOUN
bibechana-58684	92	13	=	=	X
bibechana-58684	92	14	o	o	X
bibechana-58684	92	15	stretching	stretch	VERB
bibechana-58684	92	16	at	at	ADP
bibechana-58684	92	17	1789.4345	1789.4345	NUM
bibechana-58684	92	18	cm−1	cm−1	NOUN
bibechana-58684	92	19	.	.	PUNCT
bibechana-58684	93	1	in	in	ADP
bibechana-58684	93	2	figure	figure	NOUN
bibechana-58684	93	3	4	4	NUM
bibechana-58684	93	4	,	,	PUNCT
bibechana-58684	93	5	spectrum	spectrum	VERB
bibechana-58684	93	6	for	for	ADP
bibechana-58684	93	7	c	c	NOUN
bibechana-58684	93	8	=	=	NOUN
bibechana-58684	93	9	o	o	NOUN
bibechana-58684	93	10	stretching	stretch	VERB
bibechana-58684	93	11	at	at	ADP
bibechana-58684	93	12	1747.0313	1747.0313	PROPN
bibechana-58684	93	13	cm−1	cm−1	NOUN
bibechana-58684	93	14	is	be	AUX
bibechana-58684	93	15	obtained	obtain	VERB
bibechana-58684	93	16	for	for	ADP
bibechana-58684	93	17	acetyl	acetyl	NOUN
bibechana-58684	93	18	chloride	chloride	NOUN
bibechana-58684	93	19	.	.	PUNCT
bibechana-58684	94	1	figure	figure	NOUN
bibechana-58684	94	2	5	5	NUM
bibechana-58684	94	3	is	be	AUX
bibechana-58684	94	4	the	the	DET
bibechana-58684	94	5	ir	ir	PROPN
bibechana-58684	94	6	spectrum	spectrum	NOUN
bibechana-58684	94	7	of	of	ADP
bibechana-58684	94	8	methyl	methyl	NOUN
bibechana-58684	94	9	acetate	acetate	NOUN
bibechana-58684	94	10	showing	showing	NOUN
bibechana-58684	94	11	c=0	c=0	NOUN
bibechana-58684	94	12	stretching	stretching	NOUN
bibechana-58684	94	13	at	at	ADP
bibechana-58684	94	14	1821.1828	1821.1828	PROPN
bibechana-58684	94	15	cm−1	cm−1	PROPN
bibechana-58684	94	16	.	.	PUNCT
bibechana-58684	95	1	susmita	susmita	PROPN
bibechana-58684	95	2	limbu	limbu	PROPN
bibechana-58684	95	3	et	et	PROPN
bibechana-58684	95	4	al./	al./	ADV
bibechana-58684	95	5	bibechana	bibechana	PROPN
bibechana-58684	95	6	21	21	NUM
bibechana-58684	95	7	(	(	PUNCT
bibechana-58684	95	8	2024	2024	NUM
bibechana-58684	95	9	)	)	PUNCT
bibechana-58684	95	10	23	23	NUM
bibechana-58684	95	11	-	-	SYM
bibechana-58684	95	12	36	36	NUM
bibechana-58684	96	1	26	26	NUM
bibechana-58684	96	2	c	c	NOUN
bibechana-58684	96	3	-	-	PUNCT
bibechana-58684	96	4	o	o	NOUN
bibechana-58684	96	5	-	-	NOUN
bibechana-58684	96	6	c	c	ADJ
bibechana-58684	96	7	vibration	vibration	NOUN
bibechana-58684	96	8	c	c	NOUN
bibechana-58684	96	9	-	-	PUNCT
bibechana-58684	96	10	c	c	NOUN
bibechana-58684	96	11	-	-	PUNCT
bibechana-58684	96	12	o	o	NOUN
bibechana-58684	96	13	-	-	NOUN
bibechana-58684	96	14	c	c	NOUN
bibechana-58684	96	15	in	in	ADP
bibechana-58684	96	16	-	-	PUNCT
bibechana-58684	96	17	plane	plane	NOUN
bibechana-58684	96	18	scissoring	scissoring	NOUN
bibechana-58684	96	19	is	be	AUX
bibechana-58684	96	20	observed	observe	VERB
bibechana-58684	96	21	at	at	ADP
bibechana-58684	96	22	788.341	788.341	NUM
bibechana-58684	96	23	cm−1	cm−1	NOUN
bibechana-58684	96	24	and	and	CCONJ
bibechana-58684	96	25	c	c	NOUN
bibechana-58684	96	26	-	-	PUNCT
bibechana-58684	96	27	o	o	NOUN
bibechana-58684	96	28	-	-	NOUN
bibechana-58684	96	29	c	c	NOUN
bibechana-58684	96	30	stretching	stretching	NOUN
bibechana-58684	96	31	at	at	ADP
bibechana-58684	96	32	1089.4461	1089.4461	NUM
bibechana-58684	96	33	cm−1	cm−1	NOUN
bibechana-58684	96	34	for	for	ADP
bibechana-58684	96	35	methyl	methyl	NOUN
bibechana-58684	96	36	acetate	acetate	NOUN
bibechana-58684	96	37	is	be	AUX
bibechana-58684	96	38	as	as	SCONJ
bibechana-58684	96	39	shown	show	VERB
bibechana-58684	96	40	in	in	ADP
bibechana-58684	96	41	figure	figure	NOUN
bibechana-58684	96	42	5	5	NUM
bibechana-58684	96	43	.	.	PUNCT
bibechana-58684	96	44	c	c	X
bibechana-58684	96	45	-	-	PUNCT
bibechana-58684	96	46	cl	cl	NOUN
bibechana-58684	96	47	vibrations	vibration	NOUN
bibechana-58684	96	48	figure	figure	NOUN
bibechana-58684	96	49	4	4	NUM
bibechana-58684	96	50	shows	show	VERB
bibechana-58684	96	51	c	c	NOUN
bibechana-58684	96	52	-	-	PUNCT
bibechana-58684	96	53	cl	cl	NOUN
bibechana-58684	96	54	stretching	stretching	NOUN
bibechana-58684	96	55	of	of	ADP
bibechana-58684	96	56	acetyl	acetyl	NOUN
bibechana-58684	96	57	chloride	chloride	NOUN
bibechana-58684	96	58	molecule	molecule	NOUN
bibechana-58684	96	59	at	at	ADP
bibechana-58684	96	60	483.3359	483.3359	NUM
bibechana-58684	96	61	cm−1	cm−1	NOUN
bibechana-58684	96	62	.	.	PUNCT
bibechana-58684	97	1	therefore	therefore	ADV
bibechana-58684	97	2	,	,	PUNCT
bibechana-58684	97	3	ir	ir	PROPN
bibechana-58684	97	4	spectroscopy	spectroscopy	NOUN
bibechana-58684	97	5	is	be	AUX
bibechana-58684	97	6	used	use	VERB
bibechana-58684	97	7	for	for	ADP
bibechana-58684	97	8	the	the	DET
bibechana-58684	97	9	detailed	detailed	ADJ
bibechana-58684	97	10	discussion	discussion	NOUN
bibechana-58684	97	11	of	of	ADP
bibechana-58684	97	12	structural	structural	ADJ
bibechana-58684	97	13	changes	change	NOUN
bibechana-58684	97	14	in	in	ADP
bibechana-58684	97	15	the	the	DET
bibechana-58684	97	16	given	give	VERB
bibechana-58684	97	17	molecule	molecule	NOUN
bibechana-58684	97	18	.	.	PUNCT
bibechana-58684	98	1	structural	structural	ADJ
bibechana-58684	98	2	changes	change	NOUN
bibechana-58684	98	3	affect	affect	VERB
bibechana-58684	98	4	their	their	PRON
bibechana-58684	98	5	vibrational	vibrational	ADJ
bibechana-58684	98	6	spectra	spectra	NOUN
bibechana-58684	98	7	and	and	CCONJ
bibechana-58684	98	8	provide	provide	VERB
bibechana-58684	98	9	information	information	NOUN
bibechana-58684	98	10	about	about	ADP
bibechana-58684	98	11	the	the	DET
bibechana-58684	98	12	vibrational	vibrational	ADJ
bibechana-58684	98	13	modes	mode	NOUN
bibechana-58684	98	14	,	,	PUNCT
bibechana-58684	98	15	vibrational	vibrational	ADJ
bibechana-58684	98	16	frequencies	frequency	NOUN
bibechana-58684	98	17	and	and	CCONJ
bibechana-58684	98	18	intensities	intensity	NOUN
bibechana-58684	98	19	of	of	ADP
bibechana-58684	98	20	these	these	DET
bibechana-58684	98	21	modes	mode	NOUN
bibechana-58684	98	22	.	.	PUNCT
bibechana-58684	99	1	in	in	ADP
bibechana-58684	99	2	a	a	DET
bibechana-58684	99	3	molecule	molecule	NOUN
bibechana-58684	99	4	,	,	PUNCT
bibechana-58684	99	5	atoms	atom	NOUN
bibechana-58684	99	6	are	be	AUX
bibechana-58684	99	7	connected	connect	VERB
bibechana-58684	99	8	by	by	ADP
bibechana-58684	99	9	chemical	chemical	ADJ
bibechana-58684	99	10	bonds	bond	NOUN
bibechana-58684	99	11	,	,	PUNCT
bibechana-58684	99	12	and	and	CCONJ
bibechana-58684	99	13	these	these	DET
bibechana-58684	99	14	bonds	bond	NOUN
bibechana-58684	99	15	have	have	AUX
bibechana-58684	99	16	associated	associate	VERB
bibechana-58684	99	17	vibrational	vibrational	ADJ
bibechana-58684	99	18	modes	mode	NOUN
bibechana-58684	99	19	.	.	PUNCT
bibechana-58684	100	1	the	the	DET
bibechana-58684	100	2	vibrational	vibrational	ADJ
bibechana-58684	100	3	frequencies	frequency	NOUN
bibechana-58684	100	4	depend	depend	VERB
bibechana-58684	100	5	on	on	ADP
bibechana-58684	100	6	factors	factor	NOUN
bibechana-58684	100	7	such	such	ADJ
bibechana-58684	100	8	as	as	ADP
bibechana-58684	100	9	bond	bond	NOUN
bibechana-58684	100	10	strength	strength	NOUN
bibechana-58684	100	11	,	,	PUNCT
bibechana-58684	100	12	bond	bond	NOUN
bibechana-58684	100	13	length	length	NOUN
bibechana-58684	100	14	,	,	PUNCT
bibechana-58684	100	15	and	and	CCONJ
bibechana-58684	100	16	mass	mass	NOUN
bibechana-58684	100	17	of	of	ADP
bibechana-58684	100	18	the	the	DET
bibechana-58684	100	19	atoms	atom	NOUN
bibechana-58684	100	20	involved	involve	VERB
bibechana-58684	100	21	.	.	PUNCT
bibechana-58684	101	1	when	when	SCONJ
bibechana-58684	101	2	the	the	DET
bibechana-58684	101	3	structure	structure	NOUN
bibechana-58684	101	4	of	of	ADP
bibechana-58684	101	5	the	the	DET
bibechana-58684	101	6	molecule	molecule	NOUN
bibechana-58684	101	7	changes	change	NOUN
bibechana-58684	101	8	,	,	PUNCT
bibechana-58684	101	9	the	the	DET
bibechana-58684	101	10	vibrational	vibrational	ADJ
bibechana-58684	101	11	modes	mode	NOUN
bibechana-58684	101	12	are	be	AUX
bibechana-58684	101	13	influenced	influence	VERB
bibechana-58684	101	14	due	due	ADP
bibechana-58684	101	15	to	to	ADP
bibechana-58684	101	16	bond	bond	NOUN
bibechana-58684	101	17	stretching	stretching	NOUN
bibechana-58684	101	18	,	,	PUNCT
bibechana-58684	101	19	bending	bending	NOUN
bibechana-58684	101	20	,	,	PUNCT
bibechana-58684	101	21	or	or	CCONJ
bibechana-58684	101	22	the	the	DET
bibechana-58684	101	23	introduction	introduction	NOUN
bibechana-58684	101	24	of	of	ADP
bibechana-58684	101	25	new	new	ADJ
bibechana-58684	101	26	functional	functional	ADJ
bibechana-58684	101	27	groups	group	NOUN
bibechana-58684	101	28	.	.	PUNCT
bibechana-58684	102	1	by	by	ADP
bibechana-58684	102	2	analyzing	analyze	VERB
bibechana-58684	102	3	the	the	DET
bibechana-58684	102	4	vibrational	vibrational	ADJ
bibechana-58684	102	5	spectra	spectra	NOUN
bibechana-58684	102	6	of	of	ADP
bibechana-58684	102	7	a	a	DET
bibechana-58684	102	8	molecule	molecule	NOUN
bibechana-58684	102	9	,	,	PUNCT
bibechana-58684	102	10	we	we	PRON
bibechana-58684	102	11	can	can	AUX
bibechana-58684	102	12	gain	gain	VERB
bibechana-58684	102	13	insights	insight	NOUN
bibechana-58684	102	14	into	into	ADP
bibechana-58684	102	15	its	its	PRON
bibechana-58684	102	16	structure	structure	NOUN
bibechana-58684	102	17	and	and	CCONJ
bibechana-58684	102	18	chemical	chemical	NOUN
bibechana-58684	102	19	environment	environment	NOUN
bibechana-58684	102	20	.	.	PUNCT
bibechana-58684	103	1	changes	change	NOUN
bibechana-58684	103	2	in	in	ADP
bibechana-58684	103	3	vibrational	vibrational	ADJ
bibechana-58684	103	4	frequencies	frequency	NOUN
bibechana-58684	103	5	due	due	ADJ
bibechana-58684	103	6	to	to	ADP
bibechana-58684	103	7	structural	structural	ADJ
bibechana-58684	103	8	modifications	modification	NOUN
bibechana-58684	103	9	can	can	AUX
bibechana-58684	103	10	impact	impact	VERB
bibechana-58684	103	11	the	the	DET
bibechana-58684	103	12	entropy	entropy	NOUN
bibechana-58684	103	13	term	term	NOUN
bibechana-58684	103	14	in	in	ADP
bibechana-58684	103	15	the	the	DET
bibechana-58684	103	16	gibbs	gibbs	PROPN
bibechana-58684	103	17	free	free	ADJ
bibechana-58684	103	18	energy	energy	NOUN
bibechana-58684	103	19	equation	equation	NOUN
bibechana-58684	103	20	(	(	PUNCT
bibechana-58684	103	21	∆g	∆g	PROPN
bibechana-58684	103	22	=	=	SYM
bibechana-58684	103	23	∆h	∆h	PROPN
bibechana-58684	103	24	t∆s	t∆s	NOUN
bibechana-58684	103	25	)	)	PUNCT
bibechana-58684	103	26	and	and	CCONJ
bibechana-58684	103	27	heat	heat	NOUN
bibechana-58684	103	28	capacity	capacity	NOUN
bibechana-58684	103	29	of	of	ADP
bibechana-58684	103	30	the	the	DET
bibechana-58684	103	31	system	system	NOUN
bibechana-58684	103	32	.	.	PUNCT
bibechana-58684	104	1	changes	change	NOUN
bibechana-58684	104	2	in	in	ADP
bibechana-58684	104	3	bond	bond	NOUN
bibechana-58684	104	4	strengths	strength	NOUN
bibechana-58684	104	5	due	due	ADP
bibechana-58684	104	6	to	to	ADP
bibechana-58684	104	7	alterations	alteration	NOUN
bibechana-58684	104	8	in	in	ADP
bibechana-58684	104	9	molecular	molecular	ADJ
bibechana-58684	104	10	structure	structure	NOUN
bibechana-58684	104	11	affect	affect	VERB
bibechana-58684	104	12	the	the	DET
bibechana-58684	104	13	enthalpy	enthalpy	NOUN
bibechana-58684	104	14	of	of	ADP
bibechana-58684	104	15	a	a	DET
bibechana-58684	104	16	reaction	reaction	NOUN
bibechana-58684	104	17	.	.	PUNCT
bibechana-58684	105	1	the	the	DET
bibechana-58684	105	2	enthalpy	enthalpy	NOUN
bibechana-58684	105	3	change	change	NOUN
bibechana-58684	105	4	(	(	PUNCT
bibechana-58684	105	5	∆h	∆h	PROPN
bibechana-58684	105	6	)	)	PUNCT
bibechana-58684	105	7	is	be	AUX
bibechana-58684	105	8	composed	compose	VERB
bibechana-58684	105	9	of	of	ADP
bibechana-58684	105	10	contributions	contribution	NOUN
bibechana-58684	105	11	from	from	ADP
bibechana-58684	105	12	bond	bond	NOUN
bibechana-58684	105	13	energies	energy	NOUN
bibechana-58684	105	14	and	and	CCONJ
bibechana-58684	105	15	vibrational	vibrational	ADJ
bibechana-58684	105	16	energies	energy	NOUN
bibechana-58684	105	17	.	.	PUNCT
bibechana-58684	106	1	stronger	strong	ADJ
bibechana-58684	106	2	or	or	CCONJ
bibechana-58684	106	3	weaker	weak	ADJ
bibechana-58684	106	4	bonds	bond	NOUN
bibechana-58684	106	5	,	,	PUNCT
bibechana-58684	106	6	as	as	SCONJ
bibechana-58684	106	7	indicated	indicate	VERB
bibechana-58684	106	8	by	by	ADP
bibechana-58684	106	9	shifts	shift	NOUN
bibechana-58684	106	10	in	in	ADP
bibechana-58684	106	11	vibrational	vibrational	ADJ
bibechana-58684	106	12	frequencies	frequency	NOUN
bibechana-58684	106	13	,	,	PUNCT
bibechana-58684	106	14	influence	influence	VERB
bibechana-58684	106	15	the	the	DET
bibechana-58684	106	16	enthalpy	enthalpy	NOUN
bibechana-58684	106	17	aspects	aspect	NOUN
bibechana-58684	106	18	of	of	ADP
bibechana-58684	106	19	a	a	DET
bibechana-58684	106	20	chemical	chemical	NOUN
bibechana-58684	106	21	reaction	reaction	NOUN
bibechana-58684	106	22	.	.	PUNCT
bibechana-58684	107	1	thermodynamic	thermodynamic	ADJ
bibechana-58684	107	2	properties	property	NOUN
bibechana-58684	107	3	are	be	AUX
bibechana-58684	107	4	also	also	ADV
bibechana-58684	107	5	connected	connect	VERB
bibechana-58684	107	6	to	to	ADP
bibechana-58684	107	7	the	the	DET
bibechana-58684	107	8	equilibrium	equilibrium	NOUN
bibechana-58684	107	9	constants	constant	NOUN
bibechana-58684	107	10	of	of	ADP
bibechana-58684	107	11	reactions	reaction	NOUN
bibechana-58684	107	12	.	.	PUNCT
bibechana-58684	108	1	alterations	alteration	NOUN
bibechana-58684	108	2	in	in	ADP
bibechana-58684	108	3	molecular	molecular	ADJ
bibechana-58684	108	4	structure	structure	NOUN
bibechana-58684	108	5	,	,	PUNCT
bibechana-58684	108	6	reflected	reflect	VERB
bibechana-58684	108	7	in	in	ADP
bibechana-58684	108	8	vibrational	vibrational	ADJ
bibechana-58684	108	9	spectra	spectra	NOUN
bibechana-58684	108	10	,	,	PUNCT
bibechana-58684	108	11	can	can	AUX
bibechana-58684	108	12	affect	affect	VERB
bibechana-58684	108	13	the	the	DET
bibechana-58684	108	14	position	position	NOUN
bibechana-58684	108	15	of	of	ADP
bibechana-58684	108	16	equilibrium	equilibrium	NOUN
bibechana-58684	108	17	by	by	ADP
bibechana-58684	108	18	influencing	influence	VERB
bibechana-58684	108	19	the	the	DET
bibechana-58684	108	20	enthalpy	enthalpy	NOUN
bibechana-58684	108	21	and	and	CCONJ
bibechana-58684	108	22	entropy	entropy	NOUN
bibechana-58684	108	23	changes	change	NOUN
bibechana-58684	108	24	.	.	PUNCT
bibechana-58684	109	1	figure	figure	NOUN
bibechana-58684	109	2	1	1	NUM
bibechana-58684	109	3	:	:	PUNCT
bibechana-58684	109	4	optimized	optimize	VERB
bibechana-58684	109	5	structure	structure	NOUN
bibechana-58684	109	6	of	of	ADP
bibechana-58684	109	7	(	(	PUNCT
bibechana-58684	109	8	a	a	PRON
bibechana-58684	109	9	)	)	PUNCT
bibechana-58684	109	10	formaldehyde	formaldehyde	NOUN
bibechana-58684	109	11	(	(	PUNCT
bibechana-58684	109	12	b	b	NOUN
bibechana-58684	109	13	)	)	PUNCT
bibechana-58684	109	14	acetone	acetone	NOUN
bibechana-58684	109	15	(	(	PUNCT
bibechana-58684	109	16	c	c	NOUN
bibechana-58684	109	17	)	)	PUNCT
bibechana-58684	109	18	acetyl	acetyl	NOUN
bibechana-58684	109	19	chloride	chloride	NOUN
bibechana-58684	109	20	and	and	CCONJ
bibechana-58684	109	21	(	(	PUNCT
bibechana-58684	109	22	d	d	NOUN
bibechana-58684	109	23	)	)	PUNCT
bibechana-58684	109	24	methyl	methyl	NOUN
bibechana-58684	109	25	acetate	acetate	NOUN
bibechana-58684	109	26	.	.	PUNCT
bibechana-58684	110	1	figure	figure	NOUN
bibechana-58684	110	2	2	2	NUM
bibechana-58684	110	3	:	:	PUNCT
bibechana-58684	110	4	ir	ir	NOUN
bibechana-58684	110	5	spectroscopy	spectroscopy	VERB
bibechana-58684	110	6	for	for	ADP
bibechana-58684	110	7	neutral	neutral	ADJ
bibechana-58684	110	8	formaldehyde	formaldehyde	NOUN
bibechana-58684	110	9	molecule	molecule	NOUN
bibechana-58684	110	10	by	by	ADP
bibechana-58684	110	11	dft	dft	PROPN
bibechana-58684	110	12	method	method	PROPN
bibechana-58684	110	13	.	.	PUNCT
bibechana-58684	111	1	susmita	susmita	PROPN
bibechana-58684	111	2	limbu	limbu	PROPN
bibechana-58684	111	3	et	et	PROPN
bibechana-58684	111	4	al./	al./	ADV
bibechana-58684	111	5	bibechana	bibechana	PROPN
bibechana-58684	111	6	21	21	NUM
bibechana-58684	111	7	(	(	PUNCT
bibechana-58684	111	8	2024	2024	NUM
bibechana-58684	111	9	)	)	PUNCT
bibechana-58684	111	10	23	23	NUM
bibechana-58684	111	11	-	-	SYM
bibechana-58684	111	12	36	36	NUM
bibechana-58684	111	13	27	27	NUM
bibechana-58684	111	14	figure	figure	NOUN
bibechana-58684	111	15	3	3	NUM
bibechana-58684	111	16	:	:	PUNCT
bibechana-58684	111	17	ir	ir	NOUN
bibechana-58684	111	18	spectroscopy	spectroscopy	VERB
bibechana-58684	111	19	for	for	ADP
bibechana-58684	111	20	neutral	neutral	ADJ
bibechana-58684	111	21	acetone	acetone	NOUN
bibechana-58684	111	22	molecule	molecule	NOUN
bibechana-58684	111	23	by	by	ADP
bibechana-58684	111	24	dft	dft	PROPN
bibechana-58684	111	25	method	method	NOUN
bibechana-58684	111	26	.	.	PUNCT
bibechana-58684	112	1	figure	figure	VERB
bibechana-58684	112	2	4	4	NUM
bibechana-58684	112	3	:	:	PUNCT
bibechana-58684	112	4	ir	ir	NOUN
bibechana-58684	112	5	spectroscopy	spectroscopy	VERB
bibechana-58684	112	6	for	for	ADP
bibechana-58684	112	7	neutral	neutral	ADJ
bibechana-58684	112	8	acetyl	acetyl	NOUN
bibechana-58684	112	9	chloride	chloride	NOUN
bibechana-58684	112	10	molecule	molecule	NOUN
bibechana-58684	112	11	by	by	ADP
bibechana-58684	112	12	dft	dft	PROPN
bibechana-58684	112	13	method	method	NOUN
bibechana-58684	112	14	.	.	PUNCT
bibechana-58684	113	1	figure	figure	NOUN
bibechana-58684	113	2	5	5	NUM
bibechana-58684	113	3	:	:	PUNCT
bibechana-58684	113	4	ir	ir	NOUN
bibechana-58684	113	5	spectroscopy	spectroscopy	VERB
bibechana-58684	113	6	for	for	ADP
bibechana-58684	113	7	neutral	neutral	ADJ
bibechana-58684	113	8	methyl	methyl	NOUN
bibechana-58684	113	9	acetate	acetate	NOUN
bibechana-58684	113	10	molecule	molecule	NOUN
bibechana-58684	113	11	by	by	ADP
bibechana-58684	113	12	dft	dft	PROPN
bibechana-58684	113	13	method	method	PROPN
bibechana-58684	113	14	.	.	PUNCT
bibechana-58684	114	1	susmita	susmita	PROPN
bibechana-58684	114	2	limbu	limbu	PROPN
bibechana-58684	114	3	et	et	PROPN
bibechana-58684	114	4	al./	al./	ADV
bibechana-58684	114	5	bibechana	bibechana	PROPN
bibechana-58684	114	6	21	21	NUM
bibechana-58684	114	7	(	(	PUNCT
bibechana-58684	114	8	2024	2024	NUM
bibechana-58684	114	9	)	)	PUNCT
bibechana-58684	114	10	23	23	NUM
bibechana-58684	114	11	-	-	SYM
bibechana-58684	114	12	36	36	NUM
bibechana-58684	114	13	28	28	NUM
bibechana-58684	114	14	3.3	3.3	NUM
bibechana-58684	114	15	thermodynamic	thermodynamic	ADJ
bibechana-58684	114	16	analysis	analysis	NOUN
bibechana-58684	114	17	the	the	DET
bibechana-58684	114	18	formaldehyde	formaldehyde	NOUN
bibechana-58684	114	19	,	,	PUNCT
bibechana-58684	114	20	acetone	acetone	NOUN
bibechana-58684	114	21	,	,	PUNCT
bibechana-58684	114	22	acetyl	acetyl	NOUN
bibechana-58684	114	23	chloride	chloride	NOUN
bibechana-58684	114	24	and	and	CCONJ
bibechana-58684	114	25	methyl	methyl	NOUN
bibechana-58684	114	26	acetate	acetate	NOUN
bibechana-58684	114	27	molecules	molecule	NOUN
bibechana-58684	114	28	taken	take	VERB
bibechana-58684	114	29	for	for	ADP
bibechana-58684	114	30	this	this	DET
bibechana-58684	114	31	thermodynamic	thermodynamic	ADJ
bibechana-58684	114	32	properties	property	NOUN
bibechana-58684	114	33	analysis	analysis	NOUN
bibechana-58684	114	34	are	be	AUX
bibechana-58684	114	35	based	base	VERB
bibechana-58684	114	36	on	on	ADP
bibechana-58684	114	37	the	the	DET
bibechana-58684	114	38	output	output	NOUN
bibechana-58684	114	39	file	file	NOUN
bibechana-58684	114	40	of	of	ADP
bibechana-58684	114	41	dft	dft	PROPN
bibechana-58684	114	42	calculation	calculation	NOUN
bibechana-58684	114	43	with	with	ADP
bibechana-58684	114	44	b3lyp/6	b3lyp/6	NOUN
bibechana-58684	114	45	-	-	NOUN
bibechana-58684	114	46	311+g	311+g	ADJ
bibechana-58684	114	47	(	(	PUNCT
bibechana-58684	114	48	d	d	NOUN
bibechana-58684	114	49	′	′	NUM
bibechana-58684	114	50	,	,	PUNCT
bibechana-58684	114	51	p	p	NOUN
bibechana-58684	114	52	′	′	NOUN
bibechana-58684	114	53	)	)	PUNCT
bibechana-58684	114	54	basis	basis	NOUN
bibechana-58684	114	55	set	set	NOUN
bibechana-58684	114	56	.	.	PUNCT
bibechana-58684	115	1	moltran	moltran	NOUN
bibechana-58684	115	2	software	software	PROPN
bibechana-58684	115	3	was	be	AUX
bibechana-58684	115	4	employed	employ	VERB
bibechana-58684	115	5	in	in	ADP
bibechana-58684	115	6	computing	compute	VERB
bibechana-58684	115	7	thermodynamic	thermodynamic	ADJ
bibechana-58684	115	8	parameters	parameter	NOUN
bibechana-58684	115	9	of	of	ADP
bibechana-58684	115	10	formaldehyde	formaldehyde	NOUN
bibechana-58684	115	11	,	,	PUNCT
bibechana-58684	115	12	acetone	acetone	NOUN
bibechana-58684	115	13	,	,	PUNCT
bibechana-58684	115	14	acetyl	acetyl	NOUN
bibechana-58684	115	15	chloride	chloride	NOUN
bibechana-58684	115	16	,	,	PUNCT
bibechana-58684	115	17	methyl	methyl	NOUN
bibechana-58684	115	18	acetate	acetate	NOUN
bibechana-58684	115	19	.	.	PUNCT
bibechana-58684	116	1	on	on	ADP
bibechana-58684	116	2	the	the	DET
bibechana-58684	116	3	basis	basis	NOUN
bibechana-58684	116	4	of	of	ADP
bibechana-58684	116	5	vibrational	vibrational	ADJ
bibechana-58684	116	6	analysis	analysis	NOUN
bibechana-58684	116	7	,	,	PUNCT
bibechana-58684	116	8	the	the	DET
bibechana-58684	116	9	thermodynamic	thermodynamic	ADJ
bibechana-58684	116	10	parameter	parameter	NOUN
bibechana-58684	116	11	such	such	ADJ
bibechana-58684	116	12	as	as	ADP
bibechana-58684	116	13	entropy	entropy	NOUN
bibechana-58684	116	14	(	(	PUNCT
bibechana-58684	116	15	s	s	NOUN
bibechana-58684	116	16	)	)	PUNCT
bibechana-58684	116	17	,	,	PUNCT
bibechana-58684	116	18	enthalpy	enthalpy	NOUN
bibechana-58684	116	19	(	(	PUNCT
bibechana-58684	116	20	h	h	NOUN
bibechana-58684	116	21	)	)	PUNCT
bibechana-58684	116	22	,	,	PUNCT
bibechana-58684	116	23	gibbs	gibbs	PROPN
bibechana-58684	116	24	free	free	ADJ
bibechana-58684	116	25	energy	energy	NOUN
bibechana-58684	116	26	(	(	PUNCT
bibechana-58684	116	27	g	g	NOUN
bibechana-58684	116	28	)	)	PUNCT
bibechana-58684	116	29	,	,	PUNCT
bibechana-58684	116	30	internal	internal	ADJ
bibechana-58684	116	31	energy	energy	NOUN
bibechana-58684	116	32	(	(	PUNCT
bibechana-58684	116	33	u	u	NOUN
bibechana-58684	116	34	)	)	PUNCT
bibechana-58684	116	35	,	,	PUNCT
bibechana-58684	116	36	heat	heat	NOUN
bibechana-58684	116	37	capacity	capacity	NOUN
bibechana-58684	116	38	at	at	ADP
bibechana-58684	116	39	constant	constant	ADJ
bibechana-58684	116	40	volume	volume	NOUN
bibechana-58684	116	41	(	(	PUNCT
bibechana-58684	116	42	cv	cv	PROPN
bibechana-58684	116	43	)	)	PUNCT
bibechana-58684	116	44	,	,	PUNCT
bibechana-58684	116	45	heat	heat	NOUN
bibechana-58684	116	46	capacity	capacity	NOUN
bibechana-58684	116	47	at	at	ADP
bibechana-58684	116	48	constant	constant	ADJ
bibechana-58684	116	49	pressure	pressure	NOUN
bibechana-58684	116	50	(	(	PUNCT
bibechana-58684	116	51	cp	cp	NOUN
bibechana-58684	116	52	)	)	PUNCT
bibechana-58684	116	53	were	be	AUX
bibechana-58684	116	54	obtained	obtain	VERB
bibechana-58684	116	55	.	.	PUNCT
bibechana-58684	117	1	while	while	SCONJ
bibechana-58684	117	2	performing	perform	VERB
bibechana-58684	117	3	dft	dft	NOUN
bibechana-58684	117	4	calculations	calculation	NOUN
bibechana-58684	117	5	the	the	DET
bibechana-58684	117	6	molecules	molecule	NOUN
bibechana-58684	117	7	was	be	AUX
bibechana-58684	117	8	considered	consider	VERB
bibechana-58684	117	9	to	to	PART
bibechana-58684	117	10	be	be	AUX
bibechana-58684	117	11	at	at	ADP
bibechana-58684	117	12	room	room	NOUN
bibechana-58684	117	13	temperature	temperature	NOUN
bibechana-58684	117	14	of	of	ADP
bibechana-58684	117	15	298.15	298.15	NUM
bibechana-58684	117	16	k	k	NOUN
bibechana-58684	117	17	and	and	CCONJ
bibechana-58684	117	18	one	one	NUM
bibechana-58684	117	19	atmospheric	atmospheric	ADJ
bibechana-58684	117	20	pressure	pressure	NOUN
bibechana-58684	117	21	.	.	PUNCT
bibechana-58684	118	1	figures	figure	NOUN
bibechana-58684	118	2	6	6	NUM
bibechana-58684	118	3	,	,	PUNCT
bibechana-58684	118	4	7	7	NUM
bibechana-58684	118	5	,	,	PUNCT
bibechana-58684	118	6	8	8	NUM
bibechana-58684	118	7	and	and	CCONJ
bibechana-58684	118	8	9	9	NUM
bibechana-58684	118	9	show	show	VERB
bibechana-58684	118	10	the	the	DET
bibechana-58684	118	11	different	different	ADJ
bibechana-58684	118	12	values	value	NOUN
bibechana-58684	118	13	of	of	ADP
bibechana-58684	118	14	thermodynamic	thermodynamic	ADJ
bibechana-58684	118	15	parameters	parameter	NOUN
bibechana-58684	118	16	for	for	ADP
bibechana-58684	118	17	formaldehyde	formaldehyde	NOUN
bibechana-58684	118	18	,	,	PUNCT
bibechana-58684	118	19	acetone	acetone	NOUN
bibechana-58684	118	20	,	,	PUNCT
bibechana-58684	118	21	acetyl	acetyl	NOUN
bibechana-58684	118	22	chloride	chloride	NOUN
bibechana-58684	118	23	,	,	PUNCT
bibechana-58684	118	24	methyl	methyl	NOUN
bibechana-58684	118	25	acetate	acetate	NOUN
bibechana-58684	118	26	respectively	respectively	ADV
bibechana-58684	118	27	and	and	CCONJ
bibechana-58684	118	28	these	these	PRON
bibechana-58684	118	29	depict	depict	VERB
bibechana-58684	118	30	the	the	DET
bibechana-58684	118	31	correlation	correlation	NOUN
bibechana-58684	118	32	of	of	ADP
bibechana-58684	118	33	heat	heat	NOUN
bibechana-58684	118	34	capacity	capacity	NOUN
bibechana-58684	118	35	at	at	ADP
bibechana-58684	118	36	constant	constant	ADJ
bibechana-58684	118	37	volume	volume	NOUN
bibechana-58684	118	38	(	(	PUNCT
bibechana-58684	118	39	cv	cv	PROPN
bibechana-58684	118	40	)	)	PUNCT
bibechana-58684	118	41	,	,	PUNCT
bibechana-58684	118	42	heat	heat	NOUN
bibechana-58684	118	43	capacity	capacity	NOUN
bibechana-58684	118	44	at	at	ADP
bibechana-58684	118	45	constant	constant	ADJ
bibechana-58684	118	46	pressure	pressure	NOUN
bibechana-58684	118	47	(	(	PUNCT
bibechana-58684	118	48	cp	cp	NOUN
bibechana-58684	118	49	)	)	PUNCT
bibechana-58684	118	50	,	,	PUNCT
bibechana-58684	118	51	internal	internal	ADJ
bibechana-58684	118	52	energy	energy	NOUN
bibechana-58684	118	53	(	(	PUNCT
bibechana-58684	118	54	u	u	NOUN
bibechana-58684	118	55	)	)	PUNCT
bibechana-58684	118	56	,	,	PUNCT
bibechana-58684	118	57	enthalpy	enthalpy	NOUN
bibechana-58684	118	58	(	(	PUNCT
bibechana-58684	118	59	h	h	NOUN
bibechana-58684	118	60	)	)	PUNCT
bibechana-58684	118	61	,	,	PUNCT
bibechana-58684	118	62	entropy	entropy	NOUN
bibechana-58684	118	63	(	(	PUNCT
bibechana-58684	118	64	s	s	NOUN
bibechana-58684	118	65	)	)	PUNCT
bibechana-58684	118	66	and	and	CCONJ
bibechana-58684	118	67	gibb	gibb	PROPN
bibechana-58684	118	68	’s	’s	PART
bibechana-58684	118	69	free	free	ADJ
bibechana-58684	118	70	energy	energy	NOUN
bibechana-58684	118	71	(	(	PUNCT
bibechana-58684	118	72	g	g	NOUN
bibechana-58684	118	73	)	)	PUNCT
bibechana-58684	118	74	with	with	ADP
bibechana-58684	118	75	temperature	temperature	NOUN
bibechana-58684	118	76	.	.	PUNCT
bibechana-58684	119	1	all	all	DET
bibechana-58684	119	2	the	the	DET
bibechana-58684	119	3	entropies	entropy	NOUN
bibechana-58684	119	4	(	(	PUNCT
bibechana-58684	119	5	s	s	X
bibechana-58684	119	6	)	)	PUNCT
bibechana-58684	119	7	for	for	ADP
bibechana-58684	119	8	all	all	DET
bibechana-58684	119	9	the	the	DET
bibechana-58684	119	10	given	give	VERB
bibechana-58684	119	11	molecules	molecule	NOUN
bibechana-58684	119	12	sharply	sharply	ADV
bibechana-58684	119	13	increase	increase	VERB
bibechana-58684	119	14	from	from	ADP
bibechana-58684	119	15	10	10	NUM
bibechana-58684	119	16	k	k	NOUN
bibechana-58684	119	17	to	to	ADP
bibechana-58684	119	18	50	50	NUM
bibechana-58684	119	19	k	k	NOUN
bibechana-58684	119	20	and	and	CCONJ
bibechana-58684	119	21	decreases	decrease	VERB
bibechana-58684	119	22	the	the	DET
bibechana-58684	119	23	increase	increase	NOUN
bibechana-58684	119	24	in	in	ADP
bibechana-58684	119	25	rate	rate	NOUN
bibechana-58684	119	26	from	from	ADP
bibechana-58684	119	27	50	50	NUM
bibechana-58684	119	28	k	k	NOUN
bibechana-58684	119	29	to	to	ADP
bibechana-58684	119	30	500	500	NUM
bibechana-58684	119	31	k.	k.	NOUN
bibechana-58684	119	32	parameters	parameter	NOUN
bibechana-58684	119	33	such	such	ADJ
bibechana-58684	119	34	as	as	ADP
bibechana-58684	119	35	cv	cv	PROPN
bibechana-58684	119	36	,	,	PUNCT
bibechana-58684	119	37	cp	cp	PROPN
bibechana-58684	119	38	,	,	PUNCT
bibechana-58684	119	39	u	u	NOUN
bibechana-58684	119	40	and	and	CCONJ
bibechana-58684	119	41	h	h	NOUN
bibechana-58684	119	42	except	except	SCONJ
bibechana-58684	119	43	g	g	NOUN
bibechana-58684	119	44	increase	increase	NOUN
bibechana-58684	119	45	relentlessly	relentlessly	ADV
bibechana-58684	119	46	with	with	ADP
bibechana-58684	119	47	temperature	temperature	NOUN
bibechana-58684	119	48	going	go	VERB
bibechana-58684	119	49	from	from	ADP
bibechana-58684	119	50	10	10	NUM
bibechana-58684	119	51	k	k	NOUN
bibechana-58684	119	52	to	to	ADP
bibechana-58684	119	53	500	500	NUM
bibechana-58684	119	54	k.	k.	NOUN
bibechana-58684	119	55	these	these	DET
bibechana-58684	119	56	increase	increase	NOUN
bibechana-58684	119	57	in	in	ADP
bibechana-58684	119	58	thermodynamic	thermodynamic	ADJ
bibechana-58684	119	59	parameters	parameter	NOUN
bibechana-58684	119	60	are	be	AUX
bibechana-58684	119	61	due	due	ADJ
bibechana-58684	119	62	to	to	ADP
bibechana-58684	119	63	enhancement	enhancement	NOUN
bibechana-58684	119	64	of	of	ADP
bibechana-58684	119	65	the	the	DET
bibechana-58684	119	66	molecular	molecular	ADJ
bibechana-58684	119	67	vibration	vibration	NOUN
bibechana-58684	119	68	intensities	intensity	NOUN
bibechana-58684	119	69	with	with	ADP
bibechana-58684	119	70	increment	increment	NOUN
bibechana-58684	119	71	in	in	ADP
bibechana-58684	119	72	temperature	temperature	NOUN
bibechana-58684	119	73	.	.	PUNCT
bibechana-58684	120	1	however	however	ADV
bibechana-58684	120	2	,	,	PUNCT
bibechana-58684	120	3	g	g	PROPN
bibechana-58684	120	4	in	in	ADP
bibechana-58684	120	5	all	all	DET
bibechana-58684	120	6	the	the	DET
bibechana-58684	120	7	figures	figure	NOUN
bibechana-58684	120	8	6	6	NUM
bibechana-58684	120	9	,	,	PUNCT
bibechana-58684	120	10	7	7	NUM
bibechana-58684	120	11	,	,	PUNCT
bibechana-58684	120	12	8	8	NUM
bibechana-58684	120	13	,	,	PUNCT
bibechana-58684	120	14	and	and	CCONJ
bibechana-58684	120	15	9	9	NUM
bibechana-58684	120	16	decrease	decrease	NOUN
bibechana-58684	120	17	with	with	ADP
bibechana-58684	120	18	increase	increase	NOUN
bibechana-58684	120	19	in	in	ADP
bibechana-58684	120	20	temperature	temperature	NOUN
bibechana-58684	120	21	.	.	PUNCT
bibechana-58684	121	1	it	it	PRON
bibechana-58684	121	2	is	be	AUX
bibechana-58684	121	3	because	because	SCONJ
bibechana-58684	121	4	of	of	ADP
bibechana-58684	121	5	the	the	DET
bibechana-58684	121	6	g	g	NOUN
bibechana-58684	121	7	depends	depend	VERB
bibechana-58684	121	8	upon	upon	SCONJ
bibechana-58684	121	9	the	the	DET
bibechana-58684	121	10	s	s	X
bibechana-58684	121	11	and	and	CCONJ
bibechana-58684	121	12	as	as	ADP
bibechana-58684	121	13	the	the	DET
bibechana-58684	121	14	s	s	NOUN
bibechana-58684	121	15	increases	increase	VERB
bibechana-58684	121	16	g	g	NOUN
bibechana-58684	121	17	decreases	decrease	NOUN
bibechana-58684	121	18	[	[	X
bibechana-58684	121	19	19	19	NUM
bibechana-58684	121	20	]	]	PUNCT
bibechana-58684	121	21	.	.	PUNCT
bibechana-58684	122	1	s	s	AUX
bibechana-58684	122	2	changed	change	VERB
bibechana-58684	122	3	shows	show	VERB
bibechana-58684	122	4	that	that	SCONJ
bibechana-58684	122	5	the	the	DET
bibechana-58684	122	6	atom	atom	NOUN
bibechana-58684	122	7	has	have	VERB
bibechana-58684	122	8	greater	great	ADJ
bibechana-58684	122	9	adaptability	adaptability	NOUN
bibechana-58684	122	10	of	of	ADP
bibechana-58684	122	11	changing	change	VERB
bibechana-58684	122	12	its	its	PRON
bibechana-58684	122	13	own	own	ADJ
bibechana-58684	122	14	thermodynamic	thermodynamic	ADJ
bibechana-58684	122	15	system	system	NOUN
bibechana-58684	122	16	regarding	regard	VERB
bibechana-58684	122	17	the	the	DET
bibechana-58684	122	18	temperature	temperature	NOUN
bibechana-58684	122	19	[	[	X
bibechana-58684	122	20	20	20	NUM
bibechana-58684	122	21	]	]	PUNCT
bibechana-58684	122	22	.	.	PUNCT
bibechana-58684	123	1	the	the	DET
bibechana-58684	123	2	g	g	PROPN
bibechana-58684	123	3	represents	represent	VERB
bibechana-58684	123	4	the	the	DET
bibechana-58684	123	5	energy	energy	NOUN
bibechana-58684	123	6	that	that	PRON
bibechana-58684	123	7	is	be	AUX
bibechana-58684	123	8	free	free	ADJ
bibechana-58684	123	9	to	to	PART
bibechana-58684	123	10	do	do	VERB
bibechana-58684	123	11	useful	useful	ADJ
bibechana-58684	123	12	work	work	NOUN
bibechana-58684	123	13	for	for	ADP
bibechana-58684	123	14	spontaneous	spontaneous	ADJ
bibechana-58684	123	15	process	process	NOUN
bibechana-58684	123	16	.	.	PUNCT
bibechana-58684	124	1	the	the	DET
bibechana-58684	124	2	s	s	NOUN
bibechana-58684	124	3	and	and	CCONJ
bibechana-58684	124	4	h	h	NOUN
bibechana-58684	124	5	changes	change	NOUN
bibechana-58684	124	6	revealed	reveal	VERB
bibechana-58684	124	7	that	that	SCONJ
bibechana-58684	124	8	the	the	DET
bibechana-58684	124	9	tittle	tittle	PROPN
bibechana-58684	124	10	compound	compound	NOUN
bibechana-58684	124	11	possess	possess	VERB
bibechana-58684	124	12	more	more	ADJ
bibechana-58684	124	13	flexibility	flexibility	NOUN
bibechana-58684	124	14	of	of	ADP
bibechana-58684	124	15	changing	change	VERB
bibechana-58684	124	16	its	its	PRON
bibechana-58684	124	17	own	own	ADJ
bibechana-58684	124	18	thermodynamic	thermodynamic	ADJ
bibechana-58684	124	19	system	system	NOUN
bibechana-58684	124	20	with	with	ADP
bibechana-58684	124	21	respect	respect	NOUN
bibechana-58684	124	22	to	to	ADP
bibechana-58684	124	23	the	the	DET
bibechana-58684	124	24	temperature	temperature	NOUN
bibechana-58684	124	25	.	.	PUNCT
bibechana-58684	125	1	figure	figure	VERB
bibechana-58684	125	2	6	6	NUM
bibechana-58684	125	3	:	:	PUNCT
bibechana-58684	125	4	correlation	correlation	NOUN
bibechana-58684	125	5	plot	plot	NOUN
bibechana-58684	125	6	of	of	ADP
bibechana-58684	125	7	the	the	DET
bibechana-58684	125	8	thermodynamic	thermodynamic	ADJ
bibechana-58684	125	9	properties	property	NOUN
bibechana-58684	125	10	at	at	ADP
bibechana-58684	125	11	different	different	ADJ
bibechana-58684	125	12	temperature	temperature	NOUN
bibechana-58684	125	13	of	of	ADP
bibechana-58684	125	14	the	the	DET
bibechana-58684	125	15	formaldehyde	formaldehyde	NOUN
bibechana-58684	125	16	.	.	PUNCT
bibechana-58684	126	1	susmita	susmita	PROPN
bibechana-58684	126	2	limbu	limbu	PROPN
bibechana-58684	126	3	et	et	PROPN
bibechana-58684	126	4	al./	al./	ADV
bibechana-58684	126	5	bibechana	bibechana	PROPN
bibechana-58684	126	6	21	21	NUM
bibechana-58684	126	7	(	(	PUNCT
bibechana-58684	126	8	2024	2024	NUM
bibechana-58684	126	9	)	)	PUNCT
bibechana-58684	126	10	23	23	NUM
bibechana-58684	126	11	-	-	SYM
bibechana-58684	126	12	36	36	NUM
bibechana-58684	126	13	29	29	NUM
bibechana-58684	126	14	figure	figure	NOUN
bibechana-58684	126	15	7	7	NUM
bibechana-58684	126	16	:	:	PUNCT
bibechana-58684	126	17	correlation	correlation	NOUN
bibechana-58684	126	18	plot	plot	NOUN
bibechana-58684	126	19	of	of	ADP
bibechana-58684	126	20	the	the	DET
bibechana-58684	126	21	thermodynamic	thermodynamic	ADJ
bibechana-58684	126	22	properties	property	NOUN
bibechana-58684	126	23	at	at	ADP
bibechana-58684	126	24	different	different	ADJ
bibechana-58684	126	25	temperature	temperature	NOUN
bibechana-58684	126	26	of	of	ADP
bibechana-58684	126	27	the	the	DET
bibechana-58684	126	28	acetone	acetone	NOUN
bibechana-58684	126	29	.	.	PUNCT
bibechana-58684	127	1	figure	figure	NOUN
bibechana-58684	127	2	8	8	NUM
bibechana-58684	127	3	:	:	PUNCT
bibechana-58684	127	4	correlation	correlation	NOUN
bibechana-58684	127	5	plot	plot	NOUN
bibechana-58684	127	6	of	of	ADP
bibechana-58684	127	7	the	the	DET
bibechana-58684	127	8	thermodynamic	thermodynamic	ADJ
bibechana-58684	127	9	properties	property	NOUN
bibechana-58684	127	10	at	at	ADP
bibechana-58684	127	11	different	different	ADJ
bibechana-58684	127	12	temperature	temperature	NOUN
bibechana-58684	127	13	of	of	ADP
bibechana-58684	127	14	acetyl	acetyl	NOUN
bibechana-58684	127	15	chloride	chloride	NOUN
bibechana-58684	127	16	.	.	PUNCT
bibechana-58684	128	1	figure	figure	NOUN
bibechana-58684	128	2	9	9	NUM
bibechana-58684	128	3	:	:	PUNCT
bibechana-58684	128	4	correlation	correlation	NOUN
bibechana-58684	128	5	plot	plot	NOUN
bibechana-58684	128	6	of	of	ADP
bibechana-58684	128	7	the	the	DET
bibechana-58684	128	8	thermodynamic	thermodynamic	ADJ
bibechana-58684	128	9	properties	property	NOUN
bibechana-58684	128	10	at	at	ADP
bibechana-58684	128	11	different	different	ADJ
bibechana-58684	128	12	temperature	temperature	NOUN
bibechana-58684	128	13	of	of	ADP
bibechana-58684	128	14	the	the	DET
bibechana-58684	128	15	methyl	methyl	NOUN
bibechana-58684	128	16	acetate	acetate	NOUN
bibechana-58684	128	17	.	.	PUNCT
bibechana-58684	129	1	susmita	susmita	PROPN
bibechana-58684	129	2	limbu	limbu	PROPN
bibechana-58684	129	3	et	et	PROPN
bibechana-58684	129	4	al./	al./	ADV
bibechana-58684	129	5	bibechana	bibechana	PROPN
bibechana-58684	129	6	21	21	NUM
bibechana-58684	129	7	(	(	PUNCT
bibechana-58684	129	8	2024	2024	NUM
bibechana-58684	129	9	)	)	PUNCT
bibechana-58684	129	10	23	23	NUM
bibechana-58684	129	11	-	-	SYM
bibechana-58684	129	12	36	36	NUM
bibechana-58684	129	13	30	30	NUM
bibechana-58684	129	14	3.4	3.4	NUM
bibechana-58684	129	15	homo	homo	ADJ
bibechana-58684	129	16	-	-	PUNCT
bibechana-58684	129	17	lumo	lumo	NOUN
bibechana-58684	129	18	analysis	analysis	NOUN
bibechana-58684	129	19	the	the	DET
bibechana-58684	129	20	electronic	electronic	ADJ
bibechana-58684	129	21	transition	transition	NOUN
bibechana-58684	129	22	corresponds	correspond	VERB
bibechana-58684	129	23	from	from	ADP
bibechana-58684	129	24	homo	homo	NOUN
bibechana-58684	129	25	(	(	PUNCT
bibechana-58684	129	26	characterizes	characterize	VERB
bibechana-58684	129	27	of	of	ADP
bibechana-58684	129	28	electron	electron	NOUN
bibechana-58684	129	29	giving	giving	NOUN
bibechana-58684	129	30	)	)	PUNCT
bibechana-58684	129	31	to	to	ADP
bibechana-58684	129	32	the	the	DET
bibechana-58684	129	33	lumo	lumo	NOUN
bibechana-58684	129	34	(	(	PUNCT
bibechana-58684	129	35	characterizes	characterize	VERB
bibechana-58684	129	36	of	of	ADP
bibechana-58684	129	37	the	the	DET
bibechana-58684	129	38	electron	electron	NOUN
bibechana-58684	129	39	accepting	accept	VERB
bibechana-58684	129	40	)	)	PUNCT
bibechana-58684	129	41	orbitals	orbital	NOUN
bibechana-58684	129	42	.	.	PUNCT
bibechana-58684	130	1	both	both	CCONJ
bibechana-58684	130	2	the	the	DET
bibechana-58684	130	3	frontier	frontier	NOUN
bibechana-58684	130	4	molecular	molecular	ADJ
bibechana-58684	130	5	orbitals	orbital	NOUN
bibechana-58684	130	6	(	(	PUNCT
bibechana-58684	130	7	fmos	fmos	PROPN
bibechana-58684	130	8	)	)	PUNCT
bibechana-58684	130	9	(	(	PUNCT
bibechana-58684	130	10	i.e.	i.e.	X
bibechana-58684	130	11	homo	homo	NOUN
bibechana-58684	130	12	and	and	CCONJ
bibechana-58684	130	13	lumo	lumo	NOUN
bibechana-58684	130	14	)	)	PUNCT
bibechana-58684	130	15	are	be	AUX
bibechana-58684	130	16	the	the	DET
bibechana-58684	130	17	main	main	ADJ
bibechana-58684	130	18	orbitals	orbital	NOUN
bibechana-58684	130	19	taking	take	VERB
bibechana-58684	130	20	part	part	NOUN
bibechana-58684	130	21	in	in	ADP
bibechana-58684	130	22	the	the	DET
bibechana-58684	130	23	chemical	chemical	NOUN
bibechana-58684	130	24	reaction	reaction	NOUN
bibechana-58684	130	25	[	[	X
bibechana-58684	130	26	21	21	NUM
bibechana-58684	130	27	]	]	PUNCT
bibechana-58684	130	28	.	.	PUNCT
bibechana-58684	131	1	high	high	ADJ
bibechana-58684	131	2	value	value	NOUN
bibechana-58684	131	3	of	of	ADP
bibechana-58684	131	4	homo	homo	NOUN
bibechana-58684	131	5	energy	energy	NOUN
bibechana-58684	131	6	is	be	AUX
bibechana-58684	131	7	likely	likely	ADJ
bibechana-58684	131	8	to	to	PART
bibechana-58684	131	9	indicate	indicate	VERB
bibechana-58684	131	10	a	a	DET
bibechana-58684	131	11	tendency	tendency	NOUN
bibechana-58684	131	12	of	of	ADP
bibechana-58684	131	13	the	the	DET
bibechana-58684	131	14	molecule	molecule	NOUN
bibechana-58684	131	15	to	to	PART
bibechana-58684	131	16	donate	donate	VERB
bibechana-58684	131	17	electrons	electron	NOUN
bibechana-58684	131	18	to	to	PART
bibechana-58684	131	19	appropriate	appropriate	VERB
bibechana-58684	131	20	acceptor	acceptor	NOUN
bibechana-58684	131	21	molecule	molecule	NOUN
bibechana-58684	131	22	of	of	ADP
bibechana-58684	131	23	low	low	ADJ
bibechana-58684	131	24	empty	empty	ADJ
bibechana-58684	131	25	molecular	molecular	ADJ
bibechana-58684	131	26	orbital	orbital	ADJ
bibechana-58684	131	27	energy	energy	NOUN
bibechana-58684	131	28	.	.	PUNCT
bibechana-58684	132	1	the	the	DET
bibechana-58684	132	2	lower	low	ADJ
bibechana-58684	132	3	value	value	NOUN
bibechana-58684	132	4	of	of	ADP
bibechana-58684	132	5	the	the	DET
bibechana-58684	132	6	lumo	lumo	NOUN
bibechana-58684	132	7	energy	energy	NOUN
bibechana-58684	132	8	shows	show	VERB
bibechana-58684	132	9	more	more	ADJ
bibechana-58684	132	10	probability	probability	NOUN
bibechana-58684	132	11	to	to	PART
bibechana-58684	132	12	accept	accept	VERB
bibechana-58684	132	13	electrons	electron	NOUN
bibechana-58684	132	14	.	.	PUNCT
bibechana-58684	133	1	the	the	DET
bibechana-58684	133	2	energy	energy	NOUN
bibechana-58684	133	3	of	of	ADP
bibechana-58684	133	4	the	the	DET
bibechana-58684	133	5	homo	homo	NOUN
bibechana-58684	133	6	is	be	AUX
bibechana-58684	133	7	directly	directly	ADV
bibechana-58684	133	8	related	relate	VERB
bibechana-58684	133	9	to	to	ADP
bibechana-58684	133	10	the	the	DET
bibechana-58684	133	11	ionization	ionization	NOUN
bibechana-58684	133	12	potential	potential	NOUN
bibechana-58684	133	13	and	and	CCONJ
bibechana-58684	133	14	the	the	DET
bibechana-58684	133	15	energy	energy	NOUN
bibechana-58684	133	16	of	of	ADP
bibechana-58684	133	17	the	the	DET
bibechana-58684	133	18	lumo	lumo	NOUN
bibechana-58684	133	19	is	be	AUX
bibechana-58684	133	20	directly	directly	ADV
bibechana-58684	133	21	related	relate	VERB
bibechana-58684	133	22	to	to	ADP
bibechana-58684	133	23	the	the	DET
bibechana-58684	133	24	electron	electron	NOUN
bibechana-58684	133	25	affinity	affinity	NOUN
bibechana-58684	133	26	.	.	PUNCT
bibechana-58684	134	1	so	so	ADV
bibechana-58684	134	2	,	,	PUNCT
bibechana-58684	134	3	the	the	DET
bibechana-58684	134	4	energy	energy	NOUN
bibechana-58684	134	5	gap	gap	NOUN
bibechana-58684	134	6	difference	difference	NOUN
bibechana-58684	134	7	between	between	ADP
bibechana-58684	134	8	the	the	DET
bibechana-58684	134	9	homo	homo	NOUN
bibechana-58684	134	10	and	and	CCONJ
bibechana-58684	134	11	lumo	lumo	NOUN
bibechana-58684	134	12	is	be	AUX
bibechana-58684	134	13	an	an	DET
bibechana-58684	134	14	important	important	ADJ
bibechana-58684	134	15	stability	stability	NOUN
bibechana-58684	134	16	index	index	NOUN
bibechana-58684	134	17	.	.	PUNCT
bibechana-58684	135	1	a	a	DET
bibechana-58684	135	2	higher	high	ADJ
bibechana-58684	135	3	value	value	NOUN
bibechana-58684	135	4	of	of	ADP
bibechana-58684	135	5	the	the	DET
bibechana-58684	135	6	energy	energy	NOUN
bibechana-58684	135	7	difference	difference	NOUN
bibechana-58684	135	8	is	be	AUX
bibechana-58684	135	9	the	the	DET
bibechana-58684	135	10	stability	stability	NOUN
bibechana-58684	135	11	of	of	ADP
bibechana-58684	135	12	the	the	DET
bibechana-58684	135	13	molecular	molecular	ADJ
bibechana-58684	135	14	system	system	NOUN
bibechana-58684	135	15	.	.	PUNCT
bibechana-58684	136	1	low	low	ADJ
bibechana-58684	136	2	gap	gap	NOUN
bibechana-58684	136	3	value	value	NOUN
bibechana-58684	136	4	refers	refer	VERB
bibechana-58684	136	5	the	the	DET
bibechana-58684	136	6	higher	high	ADJ
bibechana-58684	136	7	electron	electron	NOUN
bibechana-58684	136	8	transition	transition	NOUN
bibechana-58684	136	9	and	and	CCONJ
bibechana-58684	136	10	vice	vice	NOUN
bibechana-58684	136	11	versa	versa	ADV
bibechana-58684	136	12	.	.	PUNCT
bibechana-58684	137	1	a	a	DET
bibechana-58684	137	2	large	large	ADJ
bibechana-58684	137	3	homolumo	homolumo	ADJ
bibechana-58684	137	4	gap	gap	NOUN
bibechana-58684	137	5	implies	imply	VERB
bibechana-58684	137	6	high	high	ADJ
bibechana-58684	137	7	stability	stability	NOUN
bibechana-58684	137	8	for	for	ADP
bibechana-58684	137	9	the	the	DET
bibechana-58684	137	10	molecule	molecule	NOUN
bibechana-58684	137	11	in	in	ADP
bibechana-58684	137	12	the	the	DET
bibechana-58684	137	13	sense	sense	NOUN
bibechana-58684	137	14	of	of	ADP
bibechana-58684	137	15	its	its	PRON
bibechana-58684	137	16	lower	low	ADJ
bibechana-58684	137	17	reactivity	reactivity	NOUN
bibechana-58684	137	18	in	in	ADP
bibechana-58684	137	19	chemical	chemical	ADJ
bibechana-58684	137	20	reaction	reaction	NOUN
bibechana-58684	137	21	[	[	X
bibechana-58684	137	22	22	22	NUM
bibechana-58684	137	23	,	,	PUNCT
bibechana-58684	137	24	23	23	NUM
bibechana-58684	137	25	]	]	PUNCT
bibechana-58684	137	26	.	.	PUNCT
bibechana-58684	138	1	the	the	DET
bibechana-58684	138	2	electronic	electronic	ADJ
bibechana-58684	138	3	absorption	absorption	NOUN
bibechana-58684	138	4	relates	relate	VERB
bibechana-58684	138	5	to	to	ADP
bibechana-58684	138	6	the	the	DET
bibechana-58684	138	7	transition	transition	NOUN
bibechana-58684	138	8	from	from	ADP
bibechana-58684	138	9	the	the	DET
bibechana-58684	138	10	ground	ground	NOUN
bibechana-58684	138	11	to	to	ADP
bibechana-58684	138	12	the	the	DET
bibechana-58684	138	13	first	first	ADJ
bibechana-58684	138	14	excited	excited	ADJ
bibechana-58684	138	15	state	state	NOUN
bibechana-58684	138	16	and	and	CCONJ
bibechana-58684	138	17	mainly	mainly	ADV
bibechana-58684	138	18	described	describe	VERB
bibechana-58684	138	19	by	by	ADP
bibechana-58684	138	20	one	one	NUM
bibechana-58684	138	21	electron	electron	NOUN
bibechana-58684	138	22	excitation	excitation	NOUN
bibechana-58684	138	23	from	from	ADP
bibechana-58684	138	24	homo	homo	NOUN
bibechana-58684	138	25	to	to	ADP
bibechana-58684	138	26	lumo	lumo	NOUN
bibechana-58684	138	27	[	[	X
bibechana-58684	138	28	24	24	NUM
bibechana-58684	138	29	]	]	PUNCT
bibechana-58684	138	30	.	.	PUNCT
bibechana-58684	139	1	figures	figure	NOUN
bibechana-58684	139	2	10(a	10(a	NUM
bibechana-58684	139	3	)	)	PUNCT
bibechana-58684	139	4	,	,	PUNCT
bibechana-58684	139	5	(	(	PUNCT
bibechana-58684	139	6	b	b	NOUN
bibechana-58684	139	7	)	)	PUNCT
bibechana-58684	139	8	,	,	PUNCT
bibechana-58684	139	9	(	(	PUNCT
bibechana-58684	139	10	c	c	X
bibechana-58684	139	11	)	)	PUNCT
bibechana-58684	139	12	and	and	CCONJ
bibechana-58684	139	13	(	(	PUNCT
bibechana-58684	139	14	d	d	X
bibechana-58684	139	15	)	)	PUNCT
bibechana-58684	139	16	show	show	VERB
bibechana-58684	139	17	the	the	DET
bibechana-58684	139	18	three	three	NUM
bibechana-58684	139	19	-	-	PUNCT
bibechana-58684	139	20	dimensional	dimensional	ADJ
bibechana-58684	139	21	plot	plot	NOUN
bibechana-58684	139	22	of	of	ADP
bibechana-58684	139	23	the	the	DET
bibechana-58684	139	24	homo	homo	NOUN
bibechana-58684	139	25	–	–	PUNCT
bibechana-58684	139	26	lumo	lumo	NOUN
bibechana-58684	139	27	of	of	ADP
bibechana-58684	139	28	formaldehyde	formaldehyde	NOUN
bibechana-58684	139	29	,	,	PUNCT
bibechana-58684	139	30	acetone	acetone	NOUN
bibechana-58684	139	31	,	,	PUNCT
bibechana-58684	139	32	acetyl	acetyl	NOUN
bibechana-58684	139	33	chloride	chloride	NOUN
bibechana-58684	139	34	and	and	CCONJ
bibechana-58684	139	35	methyl	methyl	NOUN
bibechana-58684	139	36	acetate	acetate	NOUN
bibechana-58684	139	37	molecules	molecule	NOUN
bibechana-58684	139	38	using	use	VERB
bibechana-58684	139	39	the	the	DET
bibechana-58684	139	40	dft	dft	NOUN
bibechana-58684	139	41	with	with	ADP
bibechana-58684	139	42	b3lyp/6	b3lyp/6	PROPN
bibechana-58684	139	43	-	-	PROPN
bibechana-58684	139	44	311+g(d	311+g(d	NUM
bibechana-58684	139	45	′	′	NOUN
bibechana-58684	139	46	,	,	PUNCT
bibechana-58684	139	47	p	p	NOUN
bibechana-58684	139	48	′	′	NOUN
bibechana-58684	139	49	)	)	PUNCT
bibechana-58684	139	50	basis	basis	NOUN
bibechana-58684	139	51	set	set	NOUN
bibechana-58684	139	52	.	.	PUNCT
bibechana-58684	140	1	in	in	ADP
bibechana-58684	140	2	the	the	DET
bibechana-58684	140	3	figure	figure	NOUN
bibechana-58684	140	4	10(a	10(a	NUM
bibechana-58684	140	5	)	)	PUNCT
bibechana-58684	140	6	,	,	PUNCT
bibechana-58684	140	7	it	it	PRON
bibechana-58684	140	8	is	be	AUX
bibechana-58684	140	9	observed	observe	VERB
bibechana-58684	140	10	that	that	SCONJ
bibechana-58684	140	11	-7.6708	-7.6708	NOUN
bibechana-58684	140	12	ev	ev	X
bibechana-58684	140	13	of	of	ADP
bibechana-58684	140	14	energy	energy	NOUN
bibechana-58684	140	15	is	be	AUX
bibechana-58684	140	16	required	require	VERB
bibechana-58684	140	17	to	to	PART
bibechana-58684	140	18	free	free	VERB
bibechana-58684	140	19	an	an	DET
bibechana-58684	140	20	electron	electron	NOUN
bibechana-58684	140	21	from	from	ADP
bibechana-58684	140	22	formaldehyde	formaldehyde	NOUN
bibechana-58684	140	23	molecule	molecule	NOUN
bibechana-58684	140	24	and	and	CCONJ
bibechana-58684	140	25	-1.7265	-1.7265	NOUN
bibechana-58684	141	1	ev	ev	ADP
bibechana-58684	141	2	amount	amount	NOUN
bibechana-58684	141	3	of	of	ADP
bibechana-58684	141	4	energy	energy	NOUN
bibechana-58684	141	5	is	be	AUX
bibechana-58684	141	6	released	release	VERB
bibechana-58684	141	7	while	while	SCONJ
bibechana-58684	141	8	attaching	attach	VERB
bibechana-58684	141	9	an	an	DET
bibechana-58684	141	10	electron	electron	NOUN
bibechana-58684	141	11	to	to	ADP
bibechana-58684	141	12	neutral	neutral	ADJ
bibechana-58684	141	13	atom	atom	NOUN
bibechana-58684	141	14	of	of	ADP
bibechana-58684	141	15	formaldehyde	formaldehyde	NOUN
bibechana-58684	141	16	.	.	PUNCT
bibechana-58684	142	1	the	the	DET
bibechana-58684	142	2	energy	energy	NOUN
bibechana-58684	142	3	gap	gap	NOUN
bibechana-58684	142	4	between	between	ADP
bibechana-58684	142	5	homo	homo	NOUN
bibechana-58684	142	6	and	and	CCONJ
bibechana-58684	142	7	lumo	lumo	NOUN
bibechana-58684	142	8	for	for	ADP
bibechana-58684	142	9	this	this	DET
bibechana-58684	142	10	formaldehyde	formaldehyde	NOUN
bibechana-58684	142	11	from	from	ADP
bibechana-58684	142	12	figure	figure	NOUN
bibechana-58684	142	13	10(a	10(a	NUM
bibechana-58684	142	14	)	)	PUNCT
bibechana-58684	142	15	is	be	AUX
bibechana-58684	142	16	found	find	VERB
bibechana-58684	142	17	to	to	PART
bibechana-58684	142	18	be	be	AUX
bibechana-58684	142	19	-5.9443	-5.9443	NOUN
bibechana-58684	142	20	ev	ev	INTJ
bibechana-58684	142	21	.	.	PROPN
bibechana-58684	142	22	figure	figure	PROPN
bibechana-58684	142	23	10(b	10(b	NUM
bibechana-58684	142	24	)	)	PUNCT
bibechana-58684	142	25	shows	show	VERB
bibechana-58684	142	26	that	that	SCONJ
bibechana-58684	142	27	ionization	ionization	NOUN
bibechana-58684	142	28	potential	potential	NOUN
bibechana-58684	142	29	of	of	ADP
bibechana-58684	142	30	acetone	acetone	NOUN
bibechana-58684	142	31	is	be	AUX
bibechana-58684	142	32	-7.0183	-7.0183	NOUN
bibechana-58684	142	33	ev	ev	X
bibechana-58684	142	34	and	and	CCONJ
bibechana-58684	142	35	electron	electron	NOUN
bibechana-58684	142	36	affinity	affinity	NOUN
bibechana-58684	142	37	for	for	ADP
bibechana-58684	142	38	acetone	acetone	NOUN
bibechana-58684	142	39	is	be	AUX
bibechana-58684	142	40	-0.7371	-0.7371	NOUN
bibechana-58684	142	41	ev	ev	PROPN
bibechana-58684	142	42	.	.	PUNCT
bibechana-58684	143	1	the	the	DET
bibechana-58684	143	2	calculated	calculate	VERB
bibechana-58684	143	3	energy	energy	NOUN
bibechana-58684	143	4	difference	difference	NOUN
bibechana-58684	143	5	between	between	ADP
bibechana-58684	143	6	homo	homo	NOUN
bibechana-58684	143	7	and	and	CCONJ
bibechana-58684	143	8	lumo	lumo	NOUN
bibechana-58684	143	9	for	for	ADP
bibechana-58684	143	10	acetone	acetone	NOUN
bibechana-58684	143	11	from	from	ADP
bibechana-58684	143	12	figure	figure	NOUN
bibechana-58684	143	13	10(b	10(b	NUM
bibechana-58684	143	14	)	)	PUNCT
bibechana-58684	143	15	is	be	AUX
bibechana-58684	143	16	found	find	VERB
bibechana-58684	143	17	to	to	PART
bibechana-58684	143	18	be	be	AUX
bibechana-58684	143	19	-6.2812	-6.2812	NOUN
bibechana-58684	143	20	ev	ev	INTJ
bibechana-58684	143	21	.	.	PROPN
bibechana-58684	143	22	similarly	similarly	ADV
bibechana-58684	143	23	,	,	PUNCT
bibechana-58684	143	24	from	from	ADP
bibechana-58684	143	25	figure	figure	NOUN
bibechana-58684	143	26	10(c	10(c	NUM
bibechana-58684	143	27	)	)	PUNCT
bibechana-58684	143	28	,	,	PUNCT
bibechana-58684	143	29	it	it	PRON
bibechana-58684	143	30	is	be	AUX
bibechana-58684	143	31	observed	observe	VERB
bibechana-58684	143	32	that	that	SCONJ
bibechana-58684	143	33	-7.0882	-7.0882	NOUN
bibechana-58684	143	34	ev	ev	ADP
bibechana-58684	143	35	amount	amount	NOUN
bibechana-58684	143	36	of	of	ADP
bibechana-58684	143	37	energy	energy	NOUN
bibechana-58684	143	38	is	be	AUX
bibechana-58684	143	39	necessary	necessary	ADJ
bibechana-58684	143	40	to	to	PART
bibechana-58684	143	41	release	release	VERB
bibechana-58684	143	42	an	an	DET
bibechana-58684	143	43	electron	electron	NOUN
bibechana-58684	143	44	from	from	ADP
bibechana-58684	143	45	the	the	DET
bibechana-58684	143	46	highest	high	ADJ
bibechana-58684	143	47	occupied	occupy	VERB
bibechana-58684	143	48	orbital	orbital	NOUN
bibechana-58684	143	49	of	of	ADP
bibechana-58684	143	50	acetyl	acetyl	NOUN
bibechana-58684	143	51	chloride	chloride	NOUN
bibechana-58684	143	52	and	and	CCONJ
bibechana-58684	143	53	-1.4745	-1.4745	NOUN
bibechana-58684	143	54	ev	ev	ADP
bibechana-58684	143	55	energy	energy	NOUN
bibechana-58684	143	56	must	must	AUX
bibechana-58684	143	57	release	release	VERB
bibechana-58684	143	58	to	to	PART
bibechana-58684	143	59	attach	attach	VERB
bibechana-58684	143	60	an	an	DET
bibechana-58684	143	61	electron	electron	NOUN
bibechana-58684	143	62	to	to	ADP
bibechana-58684	143	63	the	the	DET
bibechana-58684	143	64	lowest	low	ADJ
bibechana-58684	143	65	occupied	occupy	VERB
bibechana-58684	143	66	molecular	molecular	ADJ
bibechana-58684	143	67	orbital	orbital	NOUN
bibechana-58684	143	68	of	of	ADP
bibechana-58684	143	69	acetone	acetone	NOUN
bibechana-58684	143	70	.	.	PUNCT
bibechana-58684	144	1	from	from	ADP
bibechana-58684	144	2	this	this	DET
bibechana-58684	144	3	figure	figure	NOUN
bibechana-58684	144	4	10(c	10(c	NUM
bibechana-58684	144	5	)	)	PUNCT
bibechana-58684	144	6	,	,	PUNCT
bibechana-58684	144	7	it	it	PRON
bibechana-58684	144	8	shows	show	VERB
bibechana-58684	144	9	the	the	DET
bibechana-58684	144	10	calculated	calculated	ADJ
bibechana-58684	144	11	energy	energy	NOUN
bibechana-58684	144	12	gap	gap	NOUN
bibechana-58684	144	13	of	of	ADP
bibechana-58684	144	14	homo	homo	NOUN
bibechana-58684	144	15	and	and	CCONJ
bibechana-58684	144	16	lumo	lumo	NOUN
bibechana-58684	144	17	for	for	ADP
bibechana-58684	144	18	this	this	DET
bibechana-58684	144	19	acetyl	acetyl	NOUN
bibechana-58684	144	20	chloride	chloride	NOUN
bibechana-58684	144	21	compound	compound	NOUN
bibechana-58684	144	22	is	be	AUX
bibechana-58684	144	23	-5.6137	-5.6137	NOUN
bibechana-58684	144	24	ev	ev	PROPN
bibechana-58684	144	25	.	.	PROPN
bibechana-58684	145	1	also	also	ADV
bibechana-58684	145	2	,	,	PUNCT
bibechana-58684	145	3	figure	figure	VERB
bibechana-58684	145	4	10(d	10(d	NUM
bibechana-58684	145	5	)	)	PUNCT
bibechana-58684	145	6	implies	imply	VERB
bibechana-58684	145	7	that	that	PRON
bibechana-58684	145	8	-7.6379	-7.6379	VERB
bibechana-58684	145	9	ev	ev	ADP
bibechana-58684	145	10	amount	amount	NOUN
bibechana-58684	145	11	of	of	ADP
bibechana-58684	145	12	energy	energy	NOUN
bibechana-58684	145	13	is	be	AUX
bibechana-58684	145	14	required	require	VERB
bibechana-58684	145	15	to	to	PART
bibechana-58684	145	16	free	free	VERB
bibechana-58684	145	17	an	an	DET
bibechana-58684	145	18	electron	electron	NOUN
bibechana-58684	145	19	from	from	ADP
bibechana-58684	145	20	homo	homo	NOUN
bibechana-58684	145	21	of	of	ADP
bibechana-58684	145	22	methyl	methyl	NOUN
bibechana-58684	145	23	acetate	acetate	NOUN
bibechana-58684	145	24	and	and	CCONJ
bibechana-58684	145	25	-0.2157	-0.2157	NOUN
bibechana-58684	145	26	ev	ev	PRON
bibechana-58684	145	27	energy	energy	NOUN
bibechana-58684	145	28	is	be	AUX
bibechana-58684	145	29	released	release	VERB
bibechana-58684	145	30	while	while	SCONJ
bibechana-58684	145	31	attaching	attach	VERB
bibechana-58684	145	32	an	an	DET
bibechana-58684	145	33	electron	electron	NOUN
bibechana-58684	145	34	to	to	ADP
bibechana-58684	145	35	the	the	DET
bibechana-58684	145	36	lumo	lumo	NOUN
bibechana-58684	145	37	of	of	ADP
bibechana-58684	145	38	methyl	methyl	NOUN
bibechana-58684	145	39	acetate	acetate	NOUN
bibechana-58684	145	40	.	.	PUNCT
bibechana-58684	146	1	this	this	DET
bibechana-58684	146	2	methyl	methyl	NOUN
bibechana-58684	146	3	acetate	acetate	NOUN
bibechana-58684	146	4	from	from	ADP
bibechana-58684	146	5	figure	figure	NOUN
bibechana-58684	146	6	10(d	10(d	NUM
bibechana-58684	146	7	)	)	PUNCT
bibechana-58684	146	8	shows	show	VERB
bibechana-58684	146	9	the	the	DET
bibechana-58684	146	10	homo	homo	NOUN
bibechana-58684	146	11	-	-	PUNCT
bibechana-58684	146	12	lumo	lumo	NOUN
bibechana-58684	146	13	gap	gap	NOUN
bibechana-58684	146	14	-7.4222	-7.4222	NOUN
bibechana-58684	146	15	ev	ev	INTJ
bibechana-58684	146	16	.	.	PUNCT
bibechana-58684	147	1	in	in	ADP
bibechana-58684	147	2	addition	addition	NOUN
bibechana-58684	147	3	to	to	ADP
bibechana-58684	147	4	that	that	PRON
bibechana-58684	147	5	,	,	PUNCT
bibechana-58684	147	6	it	it	PRON
bibechana-58684	147	7	is	be	AUX
bibechana-58684	147	8	observed	observe	VERB
bibechana-58684	147	9	that	that	SCONJ
bibechana-58684	147	10	methyl	methyl	NOUN
bibechana-58684	147	11	acetate	acetate	NOUN
bibechana-58684	147	12	has	have	VERB
bibechana-58684	147	13	the	the	DET
bibechana-58684	147	14	highest	high	ADJ
bibechana-58684	147	15	stability	stability	NOUN
bibechana-58684	147	16	implying	imply	VERB
bibechana-58684	147	17	lower	low	ADJ
bibechana-58684	147	18	reactivity	reactivity	NOUN
bibechana-58684	147	19	in	in	ADP
bibechana-58684	147	20	the	the	DET
bibechana-58684	147	21	chemical	chemical	NOUN
bibechana-58684	147	22	reactions	reaction	NOUN
bibechana-58684	147	23	in	in	ADP
bibechana-58684	147	24	the	the	DET
bibechana-58684	147	25	sense	sense	NOUN
bibechana-58684	147	26	of	of	ADP
bibechana-58684	147	27	its	its	PRON
bibechana-58684	147	28	higher	high	ADJ
bibechana-58684	147	29	energy	energy	NOUN
bibechana-58684	147	30	gap	gap	NOUN
bibechana-58684	147	31	of	of	ADP
bibechana-58684	147	32	7.4222	7.4222	NUM
bibechana-58684	147	33	ev	ev	NOUN
bibechana-58684	147	34	as	as	SCONJ
bibechana-58684	147	35	compared	compare	VERB
bibechana-58684	147	36	to	to	ADP
bibechana-58684	147	37	that	that	PRON
bibechana-58684	147	38	of	of	ADP
bibechana-58684	147	39	our	our	PRON
bibechana-58684	147	40	mother	mother	NOUN
bibechana-58684	147	41	compound	compound	NOUN
bibechana-58684	147	42	formaldehyde	formaldehyde	NOUN
bibechana-58684	147	43	(	(	PUNCT
bibechana-58684	147	44	5.9443	5.9443	NUM
bibechana-58684	147	45	ev	ev	NOUN
bibechana-58684	147	46	)	)	PUNCT
bibechana-58684	147	47	.	.	PUNCT
bibechana-58684	148	1	on	on	ADP
bibechana-58684	148	2	the	the	DET
bibechana-58684	148	3	other	other	ADJ
bibechana-58684	148	4	hand	hand	NOUN
bibechana-58684	148	5	,	,	PUNCT
bibechana-58684	148	6	acetyl	acetyl	NOUN
bibechana-58684	148	7	chloride	chloride	NOUN
bibechana-58684	148	8	molecule	molecule	NOUN
bibechana-58684	148	9	is	be	AUX
bibechana-58684	148	10	closely	closely	ADV
bibechana-58684	148	11	stable	stable	ADJ
bibechana-58684	148	12	as	as	ADP
bibechana-58684	148	13	formaldehyde	formaldehyde	NOUN
bibechana-58684	148	14	and	and	CCONJ
bibechana-58684	148	15	acetone	acetone	NOUN
bibechana-58684	148	16	is	be	AUX
bibechana-58684	148	17	second	second	ADV
bibechana-58684	148	18	highest	high	ADJ
bibechana-58684	148	19	stable	stable	ADJ
bibechana-58684	148	20	compound	compound	NOUN
bibechana-58684	148	21	among	among	ADP
bibechana-58684	148	22	the	the	DET
bibechana-58684	148	23	given	give	VERB
bibechana-58684	148	24	molecules	molecule	NOUN
bibechana-58684	148	25	.	.	PUNCT
bibechana-58684	149	1	kinetic	kinetic	ADJ
bibechana-58684	149	2	stability	stability	NOUN
bibechana-58684	149	3	increases	increase	VERB
bibechana-58684	149	4	with	with	ADP
bibechana-58684	149	5	the	the	DET
bibechana-58684	149	6	increase	increase	NOUN
bibechana-58684	149	7	of	of	ADP
bibechana-58684	149	8	homo	homo	NOUN
bibechana-58684	149	9	-	-	PUNCT
bibechana-58684	149	10	lumo	lumo	NOUN
bibechana-58684	149	11	gap	gap	NOUN
bibechana-58684	149	12	.	.	PUNCT
bibechana-58684	150	1	as	as	ADP
bibechana-58684	150	2	a	a	DET
bibechana-58684	150	3	result	result	NOUN
bibechana-58684	150	4	,	,	PUNCT
bibechana-58684	150	5	removal	removal	NOUN
bibechana-58684	150	6	of	of	ADP
bibechana-58684	150	7	electrons	electron	NOUN
bibechana-58684	150	8	from	from	ADP
bibechana-58684	150	9	ground	ground	NOUN
bibechana-58684	150	10	state	state	NOUN
bibechana-58684	150	11	homo	homo	NOUN
bibechana-58684	150	12	to	to	ADP
bibechana-58684	150	13	excited	excited	ADJ
bibechana-58684	150	14	state	state	NOUN
bibechana-58684	150	15	lumo	lumo	NOUN
bibechana-58684	150	16	requires	require	VERB
bibechana-58684	150	17	more	more	ADJ
bibechana-58684	150	18	energy	energy	NOUN
bibechana-58684	150	19	.	.	PUNCT
bibechana-58684	151	1	from	from	ADP
bibechana-58684	151	2	the	the	DET
bibechana-58684	151	3	above	above	ADJ
bibechana-58684	151	4	energy	energy	NOUN
bibechana-58684	151	5	gap	gap	NOUN
bibechana-58684	151	6	,	,	PUNCT
bibechana-58684	151	7	it	it	PRON
bibechana-58684	151	8	is	be	AUX
bibechana-58684	151	9	clear	clear	ADJ
bibechana-58684	151	10	that	that	SCONJ
bibechana-58684	151	11	the	the	DET
bibechana-58684	151	12	molecule	molecule	NOUN
bibechana-58684	151	13	(	(	PUNCT
bibechana-58684	151	14	formaldehyde	formaldehyde	NOUN
bibechana-58684	151	15	,	,	PUNCT
bibechana-58684	151	16	acetone	acetone	NOUN
bibechana-58684	151	17	,	,	PUNCT
bibechana-58684	151	18	acetyl	acetyl	NOUN
bibechana-58684	151	19	chloride	chloride	NOUN
bibechana-58684	151	20	,	,	PUNCT
bibechana-58684	151	21	methyl	methyl	NOUN
bibechana-58684	151	22	acetate	acetate	NOUN
bibechana-58684	151	23	)	)	PUNCT
bibechana-58684	151	24	under	under	ADP
bibechana-58684	151	25	investigation	investigation	NOUN
bibechana-58684	151	26	is	be	AUX
bibechana-58684	151	27	very	very	ADV
bibechana-58684	151	28	soft	soft	ADJ
bibechana-58684	151	29	since	since	SCONJ
bibechana-58684	151	30	it	it	PRON
bibechana-58684	151	31	has	have	VERB
bibechana-58684	151	32	a	a	DET
bibechana-58684	151	33	small	small	ADJ
bibechana-58684	151	34	homo	homo	NOUN
bibechana-58684	151	35	–	–	PUNCT
bibechana-58684	151	36	lumo	lumo	NOUN
bibechana-58684	151	37	gap	gap	NOUN
bibechana-58684	151	38	.	.	PUNCT
bibechana-58684	152	1	global	global	ADJ
bibechana-58684	152	2	reactivity	reactivity	NOUN
bibechana-58684	152	3	descriptor	descriptor	NOUN
bibechana-58684	152	4	this	this	DET
bibechana-58684	152	5	study	study	NOUN
bibechana-58684	152	6	introduces	introduce	VERB
bibechana-58684	152	7	a	a	DET
bibechana-58684	152	8	range	range	NOUN
bibechana-58684	152	9	of	of	ADP
bibechana-58684	152	10	chemical	chemical	ADJ
bibechana-58684	152	11	reactivity	reactivity	NOUN
bibechana-58684	152	12	descriptors	descriptor	NOUN
bibechana-58684	152	13	aimed	aim	VERB
bibechana-58684	152	14	at	at	ADP
bibechana-58684	152	15	enhancing	enhance	VERB
bibechana-58684	152	16	our	our	PRON
bibechana-58684	152	17	comprehension	comprehension	NOUN
bibechana-58684	152	18	of	of	ADP
bibechana-58684	152	19	the	the	DET
bibechana-58684	152	20	properties	property	NOUN
bibechana-58684	152	21	of	of	ADP
bibechana-58684	152	22	formaldehyde	formaldehyde	NOUN
bibechana-58684	152	23	,	,	PUNCT
bibechana-58684	152	24	acetone	acetone	NOUN
bibechana-58684	152	25	,	,	PUNCT
bibechana-58684	152	26	acetyl	acetyl	NOUN
bibechana-58684	152	27	chloride	chloride	NOUN
bibechana-58684	152	28	,	,	PUNCT
bibechana-58684	152	29	and	and	CCONJ
bibechana-58684	152	30	methyl	methyl	NOUN
bibechana-58684	152	31	acetate	acetate	NOUN
bibechana-58684	152	32	molecules	molecule	NOUN
bibechana-58684	152	33	.	.	PUNCT
bibechana-58684	153	1	the	the	DET
bibechana-58684	153	2	ionization	ionization	NOUN
bibechana-58684	153	3	potential	potential	NOUN
bibechana-58684	153	4	(	(	PUNCT
bibechana-58684	153	5	ip	ip	NOUN
bibechana-58684	153	6	)	)	PUNCT
bibechana-58684	153	7	and	and	CCONJ
bibechana-58684	153	8	electron	electron	NOUN
bibechana-58684	153	9	affinity	affinity	NOUN
bibechana-58684	153	10	(	(	PUNCT
bibechana-58684	153	11	ea	ea	NOUN
bibechana-58684	153	12	)	)	PUNCT
bibechana-58684	153	13	of	of	ADP
bibechana-58684	153	14	these	these	DET
bibechana-58684	153	15	compounds	compound	NOUN
bibechana-58684	153	16	were	be	AUX
bibechana-58684	153	17	estimated	estimate	VERB
bibechana-58684	153	18	utilizing	utilize	VERB
bibechana-58684	153	19	the	the	DET
bibechana-58684	153	20	calculated	calculated	ADJ
bibechana-58684	153	21	homo	homo	NOUN
bibechana-58684	153	22	and	and	CCONJ
bibechana-58684	153	23	lumo	lumo	NOUN
bibechana-58684	153	24	energies	energy	NOUN
bibechana-58684	153	25	.	.	PUNCT
bibechana-58684	154	1	additionally	additionally	ADV
bibechana-58684	154	2	,	,	PUNCT
bibechana-58684	154	3	parameters	parameter	NOUN
bibechana-58684	154	4	such	such	ADJ
bibechana-58684	154	5	as	as	ADP
bibechana-58684	154	6	chemical	chemical	ADJ
bibechana-58684	154	7	hardness	hardness	NOUN
bibechana-58684	154	8	(	(	PUNCT
bibechana-58684	154	9	η	η	NOUN
bibechana-58684	154	10	)	)	PUNCT
bibechana-58684	154	11	,	,	PUNCT
bibechana-58684	154	12	chemical	chemical	NOUN
bibechana-58684	154	13	potential	potential	NOUN
bibechana-58684	154	14	(	(	PUNCT
bibechana-58684	154	15	µ	µ	NOUN
bibechana-58684	154	16	)	)	PUNCT
bibechana-58684	154	17	,	,	PUNCT
bibechana-58684	154	18	electronegativity	electronegativity	NOUN
bibechana-58684	154	19	(	(	PUNCT
bibechana-58684	154	20	χ	χ	NOUN
bibechana-58684	154	21	)	)	PUNCT
bibechana-58684	154	22	,	,	PUNCT
bibechana-58684	154	23	global	global	ADJ
bibechana-58684	154	24	electrophilicity	electrophilicity	NOUN
bibechana-58684	154	25	index	index	NOUN
bibechana-58684	154	26	(	(	PUNCT
bibechana-58684	154	27	ω	ω	NOUN
bibechana-58684	154	28	)	)	PUNCT
bibechana-58684	154	29	and	and	CCONJ
bibechana-58684	154	30	chemical	chemical	NOUN
bibechana-58684	154	31	softness	softness	NOUN
bibechana-58684	154	32	(	(	PUNCT
bibechana-58684	154	33	s	s	NOUN
bibechana-58684	154	34	)	)	PUNCT
bibechana-58684	154	35	for	for	ADP
bibechana-58684	154	36	these	these	DET
bibechana-58684	154	37	molecules	molecule	NOUN
bibechana-58684	154	38	have	have	AUX
bibechana-58684	154	39	been	be	AUX
bibechana-58684	154	40	computed	compute	VERB
bibechana-58684	154	41	and	and	CCONJ
bibechana-58684	154	42	are	be	AUX
bibechana-58684	154	43	presented	present	VERB
bibechana-58684	154	44	in	in	ADP
bibechana-58684	154	45	table	table	NOUN
bibechana-58684	154	46	1	1	NUM
bibechana-58684	154	47	.	.	PUNCT
bibechana-58684	154	48	by	by	ADP
bibechana-58684	154	49	using	use	VERB
bibechana-58684	154	50	homo	homo	NOUN
bibechana-58684	154	51	and	and	CCONJ
bibechana-58684	154	52	lumo	lumo	NOUN
bibechana-58684	154	53	energy	energy	NOUN
bibechana-58684	154	54	values	value	NOUN
bibechana-58684	154	55	for	for	ADP
bibechana-58684	154	56	a	a	DET
bibechana-58684	154	57	molecule	molecule	NOUN
bibechana-58684	154	58	,	,	PUNCT
bibechana-58684	154	59	we	we	PRON
bibechana-58684	154	60	can	can	AUX
bibechana-58684	154	61	calculate	calculate	VERB
bibechana-58684	154	62	the	the	DET
bibechana-58684	154	63	global	global	ADJ
bibechana-58684	154	64	reactivity	reactivity	NOUN
bibechana-58684	154	65	descriptor	descriptor	NOUN
bibechana-58684	154	66	such	such	ADJ
bibechana-58684	154	67	as	as	ADP
bibechana-58684	154	68	hardness	hardness	NOUN
bibechana-58684	154	69	(	(	PUNCT
bibechana-58684	154	70	η	η	NOUN
bibechana-58684	154	71	)	)	PUNCT
bibechana-58684	154	72	,	,	PUNCT
bibechana-58684	154	73	chemical	chemical	NOUN
bibechana-58684	154	74	potential	potential	NOUN
bibechana-58684	154	75	(	(	PUNCT
bibechana-58684	154	76	µ	µ	NOUN
bibechana-58684	154	77	)	)	PUNCT
bibechana-58684	154	78	,	,	PUNCT
bibechana-58684	154	79	electronegativity	electronegativity	NOUN
bibechana-58684	154	80	(	(	PUNCT
bibechana-58684	154	81	χ	χ	NOUN
bibechana-58684	154	82	)	)	PUNCT
bibechana-58684	154	83	,	,	PUNCT
bibechana-58684	154	84	electrophilicity	electrophilicity	NOUN
bibechana-58684	154	85	index	index	NOUN
bibechana-58684	154	86	(	(	PUNCT
bibechana-58684	154	87	ω	ω	NOUN
bibechana-58684	154	88	)	)	PUNCT
bibechana-58684	154	89	and	and	CCONJ
bibechana-58684	154	90	softness	softness	ADJ
bibechana-58684	154	91	(	(	PUNCT
bibechana-58684	154	92	s	s	NOUN
bibechana-58684	154	93	)	)	PUNCT
bibechana-58684	154	94	using	use	VERB
bibechana-58684	154	95	koopman	koopman	PROPN
bibechana-58684	154	96	’s	’s	PART
bibechana-58684	154	97	theorem	theorem	NOUN
bibechana-58684	154	98	for	for	ADP
bibechana-58684	154	99	closed	closed	ADJ
bibechana-58684	154	100	-	-	PUNCT
bibechana-58684	154	101	shell	shell	NOUN
bibechana-58684	154	102	molecules	molecule	NOUN
bibechana-58684	154	103	[	[	X
bibechana-58684	154	104	25–27	25–27	NUM
bibechana-58684	154	105	]	]	X
bibechana-58684	154	106	.	.	PUNCT
bibechana-58684	155	1	the	the	DET
bibechana-58684	155	2	equations	equation	NOUN
bibechana-58684	155	3	(	(	PUNCT
bibechana-58684	155	4	1)–(5	1)–(5	NUM
bibechana-58684	155	5	)	)	PUNCT
bibechana-58684	155	6	provide	provide	VERB
bibechana-58684	155	7	the	the	DET
bibechana-58684	155	8	necessary	necessary	ADJ
bibechana-58684	155	9	formulas	formula	NOUN
bibechana-58684	155	10	for	for	ADP
bibechana-58684	155	11	computing	compute	VERB
bibechana-58684	155	12	the	the	DET
bibechana-58684	155	13	chemical	chemical	ADJ
bibechana-58684	155	14	hardness	hardness	NOUN
bibechana-58684	155	15	(	(	PUNCT
bibechana-58684	155	16	η	η	NOUN
bibechana-58684	155	17	)	)	PUNCT
bibechana-58684	155	18	,	,	PUNCT
bibechana-58684	155	19	chemical	chemical	NOUN
bibechana-58684	155	20	potential	potential	NOUN
bibechana-58684	155	21	(	(	PUNCT
bibechana-58684	155	22	µ	µ	NOUN
bibechana-58684	155	23	)	)	PUNCT
bibechana-58684	155	24	,	,	PUNCT
bibechana-58684	155	25	electronegativity	electronegativity	NOUN
bibechana-58684	155	26	(	(	PUNCT
bibechana-58684	155	27	χ	χ	NOUN
bibechana-58684	155	28	)	)	PUNCT
bibechana-58684	155	29	,	,	PUNCT
bibechana-58684	155	30	global	global	ADJ
bibechana-58684	155	31	electrophilicity	electrophilicity	NOUN
bibechana-58684	155	32	index	index	NOUN
bibechana-58684	155	33	(	(	PUNCT
bibechana-58684	155	34	ω	ω	NOUN
bibechana-58684	155	35	)	)	PUNCT
bibechana-58684	155	36	and	and	CCONJ
bibechana-58684	155	37	chemical	chemical	NOUN
bibechana-58684	155	38	softness	softness	NOUN
bibechana-58684	155	39	(	(	PUNCT
bibechana-58684	155	40	s	s	NOUN
bibechana-58684	155	41	)	)	PUNCT
bibechana-58684	155	42	,	,	PUNCT
bibechana-58684	155	43	and	and	CCONJ
bibechana-58684	155	44	they	they	PRON
bibechana-58684	155	45	are	be	AUX
bibechana-58684	155	46	expressed	express	VERB
bibechana-58684	155	47	as	as	SCONJ
bibechana-58684	155	48	follows	follow	VERB
bibechana-58684	155	49	:	:	PUNCT
bibechana-58684	155	50	the	the	DET
bibechana-58684	155	51	hardness	hardness	NOUN
bibechana-58684	155	52	of	of	ADP
bibechana-58684	155	53	the	the	DET
bibechana-58684	155	54	moelcule	moelcule	NOUN
bibechana-58684	155	55	(	(	PUNCT
bibechana-58684	155	56	η	η	NOUN
bibechana-58684	155	57	)	)	PUNCT
bibechana-58684	155	58	can	can	AUX
bibechana-58684	155	59	be	be	AUX
bibechana-58684	155	60	expressed	express	VERB
bibechana-58684	155	61	as	as	ADP
bibechana-58684	155	62	η	η	X
bibechana-58684	155	63	=	=	PROPN
bibechana-58684	155	64	(	(	PUNCT
bibechana-58684	155	65	i	i	PRON
bibechana-58684	155	66	−a)/2	−a)/2	VERB
bibechana-58684	155	67	(	(	PUNCT
bibechana-58684	155	68	1	1	X
bibechana-58684	155	69	)	)	PUNCT
bibechana-58684	155	70	the	the	DET
bibechana-58684	155	71	chemical	chemical	NOUN
bibechana-58684	155	72	potential	potential	NOUN
bibechana-58684	155	73	(	(	PUNCT
bibechana-58684	155	74	µ	µ	NOUN
bibechana-58684	155	75	)	)	PUNCT
bibechana-58684	155	76	of	of	ADP
bibechana-58684	155	77	the	the	DET
bibechana-58684	155	78	molecule	molecule	NOUN
bibechana-58684	155	79	is	be	AUX
bibechana-58684	155	80	the	the	DET
bibechana-58684	155	81	negative	negative	ADJ
bibechana-58684	155	82	of	of	ADP
bibechana-58684	155	83	hardness	hardness	PROPN
bibechana-58684	155	84	µ	µ	X
bibechana-58684	155	85	=	=	SYM
bibechana-58684	155	86	−(i	−(i	PROPN
bibechana-58684	155	87	+	+	NOUN
bibechana-58684	155	88	a)/2	a)/2	PROPN
bibechana-58684	155	89	(	(	PUNCT
bibechana-58684	155	90	2	2	X
bibechana-58684	155	91	)	)	PUNCT
bibechana-58684	155	92	the	the	DET
bibechana-58684	155	93	electronegativity	electronegativity	NOUN
bibechana-58684	155	94	(	(	PUNCT
bibechana-58684	155	95	χ	χ	NOUN
bibechana-58684	155	96	)	)	PUNCT
bibechana-58684	155	97	of	of	ADP
bibechana-58684	155	98	the	the	DET
bibechana-58684	155	99	molecule	molecule	NOUN
bibechana-58684	155	100	is	be	AUX
bibechana-58684	155	101	given	give	VERB
bibechana-58684	155	102	by	by	ADP
bibechana-58684	155	103	the	the	DET
bibechana-58684	155	104	equation	equation	NOUN
bibechana-58684	155	105	χ	χ	X
bibechana-58684	156	1	=	=	PUNCT
bibechana-58684	156	2	(	(	PUNCT
bibechana-58684	156	3	i	i	PRON
bibechana-58684	156	4	+	+	ADJ
bibechana-58684	156	5	a)/2	a)/2	X
bibechana-58684	156	6	(	(	PUNCT
bibechana-58684	156	7	3	3	X
bibechana-58684	156	8	)	)	PUNCT
bibechana-58684	156	9	the	the	DET
bibechana-58684	156	10	electrophilicity	electrophilicity	NOUN
bibechana-58684	156	11	index	index	NOUN
bibechana-58684	156	12	(	(	PUNCT
bibechana-58684	156	13	)	)	PUNCT
bibechana-58684	156	14	ω	ω	NOUN
bibechana-58684	156	15	of	of	ADP
bibechana-58684	156	16	the	the	DET
bibechana-58684	156	17	molecule	molecule	NOUN
bibechana-58684	156	18	is	be	AUX
bibechana-58684	156	19	ω	ω	NOUN
bibechana-58684	156	20	=	=	SYM
bibechana-58684	156	21	µ2/2η	µ2/2η	PROPN
bibechana-58684	156	22	(	(	PUNCT
bibechana-58684	156	23	4	4	NUM
bibechana-58684	156	24	)	)	PUNCT
bibechana-58684	156	25	the	the	DET
bibechana-58684	156	26	softness	softness	NOUN
bibechana-58684	156	27	of	of	ADP
bibechana-58684	156	28	the	the	DET
bibechana-58684	156	29	molecule	molecule	NOUN
bibechana-58684	156	30	is	be	AUX
bibechana-58684	156	31	the	the	DET
bibechana-58684	156	32	reciprocal	reciprocal	NOUN
bibechana-58684	156	33	of	of	ADP
bibechana-58684	156	34	hardness	hardness	NOUN
bibechana-58684	156	35	s	s	NOUN
bibechana-58684	156	36	=	=	ADJ
bibechana-58684	156	37	1	1	NUM
bibechana-58684	156	38	/	/	SYM
bibechana-58684	156	39	η	η	PROPN
bibechana-58684	156	40	(	(	PUNCT
bibechana-58684	156	41	5	5	NUM
bibechana-58684	156	42	)	)	PUNCT
bibechana-58684	156	43	where	where	SCONJ
bibechana-58684	156	44	i	i	PRON
bibechana-58684	156	45	=	=	VERB
bibechana-58684	156	46	ehomo	ehomo	NOUN
bibechana-58684	156	47	called	call	VERB
bibechana-58684	156	48	ionization	ionization	NOUN
bibechana-58684	156	49	potential	potential	NOUN
bibechana-58684	156	50	and	and	CCONJ
bibechana-58684	156	51	a	a	PRON
bibechana-58684	156	52	=	=	PUNCT
bibechana-58684	156	53	elumo	elumo	NOUN
bibechana-58684	156	54	called	call	VERB
bibechana-58684	156	55	electron	electron	NOUN
bibechana-58684	156	56	affinity	affinity	NOUN
bibechana-58684	156	57	.	.	PUNCT
bibechana-58684	157	1	the	the	DET
bibechana-58684	157	2	ionization	ionization	NOUN
bibechana-58684	157	3	potential	potential	NOUN
bibechana-58684	157	4	(	(	PUNCT
bibechana-58684	157	5	i	i	NOUN
bibechana-58684	157	6	)	)	PUNCT
bibechana-58684	157	7	and	and	CCONJ
bibechana-58684	157	8	an	an	DET
bibechana-58684	157	9	electron	electron	NOUN
bibechana-58684	157	10	affinity	affinity	NOUN
bibechana-58684	157	11	(	(	PUNCT
bibechana-58684	157	12	a	a	NOUN
bibechana-58684	157	13	)	)	PUNCT
bibechana-58684	157	14	of	of	ADP
bibechana-58684	157	15	formaldeyde	formaldeyde	NOUN
bibechana-58684	157	16	,	,	PUNCT
bibechana-58684	157	17	acetone	acetone	NOUN
bibechana-58684	157	18	,	,	PUNCT
bibechana-58684	157	19	acetyl	acetyl	NOUN
bibechana-58684	157	20	chloride	chloride	NOUN
bibechana-58684	157	21	,	,	PUNCT
bibechana-58684	157	22	methyl	methyl	PROPN
bibechana-58684	157	23	susmita	susmita	PROPN
bibechana-58684	157	24	limbu	limbu	PROPN
bibechana-58684	157	25	et	et	PROPN
bibechana-58684	157	26	al./	al./	ADV
bibechana-58684	157	27	bibechana	bibechana	PROPN
bibechana-58684	157	28	21	21	NUM
bibechana-58684	157	29	(	(	PUNCT
bibechana-58684	157	30	2024	2024	NUM
bibechana-58684	157	31	)	)	PUNCT
bibechana-58684	157	32	23	23	NUM
bibechana-58684	157	33	-	-	SYM
bibechana-58684	157	34	36	36	NUM
bibechana-58684	157	35	31	31	NUM
bibechana-58684	157	36	acetate	acetate	NOUN
bibechana-58684	157	37	are	be	AUX
bibechana-58684	157	38	-7.6708	-7.6708	ADJ
bibechana-58684	157	39	ev	ev	PROPN
bibechana-58684	157	40	,	,	PUNCT
bibechana-58684	157	41	-7.0183	-7.0183	NOUN
bibechana-58684	157	42	ev	ev	PROPN
bibechana-58684	157	43	,	,	PUNCT
bibechana-58684	157	44	-7.0882	-7.0882	PROPN
bibechana-58684	157	45	ev	ev	PROPN
bibechana-58684	157	46	,	,	PUNCT
bibechana-58684	157	47	7.6379	7.6379	NUM
bibechana-58684	157	48	ev	ev	NOUN
bibechana-58684	157	49	and	and	CCONJ
bibechana-58684	157	50	-1.72656	-1.72656	ADJ
bibechana-58684	157	51	ev	ev	VERB
bibechana-58684	157	52	,	,	PUNCT
bibechana-58684	157	53	-0.73715	-0.73715	NOUN
bibechana-58684	157	54	ev	ev	VERB
bibechana-58684	157	55	,	,	PUNCT
bibechana-58684	157	56	-1.47458	-1.47458	PROPN
bibechana-58684	157	57	ev	ev	INTJ
bibechana-58684	157	58	,	,	PUNCT
bibechana-58684	157	59	-0.215786	-0.215786	PROPN
bibechana-58684	157	60	ev	ev	ADP
bibechana-58684	157	61	respectively	respectively	ADV
bibechana-58684	157	62	.	.	PUNCT
bibechana-58684	158	1	usually	usually	ADV
bibechana-58684	158	2	,	,	PUNCT
bibechana-58684	158	3	the	the	DET
bibechana-58684	158	4	compound	compound	NOUN
bibechana-58684	158	5	having	have	VERB
bibechana-58684	158	6	higher	high	ADJ
bibechana-58684	158	7	homo	homo	NOUN
bibechana-58684	158	8	-	-	PUNCT
bibechana-58684	158	9	lumo	lumo	NOUN
bibechana-58684	158	10	gap	gap	NOUN
bibechana-58684	158	11	are	be	AUX
bibechana-58684	158	12	comparatively	comparatively	ADV
bibechana-58684	158	13	harder	hard	ADJ
bibechana-58684	158	14	[	[	X
bibechana-58684	158	15	28	28	NUM
bibechana-58684	158	16	]	]	PUNCT
bibechana-58684	158	17	.	.	PUNCT
bibechana-58684	159	1	the	the	DET
bibechana-58684	159	2	acetone	acetone	NOUN
bibechana-58684	159	3	molecule	molecule	NOUN
bibechana-58684	159	4	shows	show	VERB
bibechana-58684	159	5	the	the	DET
bibechana-58684	159	6	most	most	ADV
bibechana-58684	159	7	hardness	hardness	NOUN
bibechana-58684	159	8	(	(	PUNCT
bibechana-58684	159	9	3.140605	3.140605	NUM
bibechana-58684	159	10	ev	ev	NOUN
bibechana-58684	159	11	)	)	PUNCT
bibechana-58684	159	12	in	in	ADP
bibechana-58684	159	13	its	its	PRON
bibechana-58684	159	14	neutral	neutral	ADJ
bibechana-58684	159	15	state	state	NOUN
bibechana-58684	159	16	.	.	PUNCT
bibechana-58684	160	1	similarly	similarly	ADV
bibechana-58684	160	2	,	,	PUNCT
bibechana-58684	160	3	it	it	PRON
bibechana-58684	160	4	has	have	VERB
bibechana-58684	160	5	the	the	DET
bibechana-58684	160	6	most	most	ADV
bibechana-58684	160	7	chemical	chemical	ADJ
bibechana-58684	160	8	softness	softness	NOUN
bibechana-58684	160	9	(	(	PUNCT
bibechana-58684	160	10	0.318409	0.318409	NUM
bibechana-58684	160	11	(	(	PUNCT
bibechana-58684	160	12	ev)−1	ev)−1	NOUN
bibechana-58684	160	13	)	)	PUNCT
bibechana-58684	160	14	in	in	ADP
bibechana-58684	160	15	its	its	PRON
bibechana-58684	160	16	neutral	neutral	ADJ
bibechana-58684	160	17	state	state	NOUN
bibechana-58684	160	18	.	.	PUNCT
bibechana-58684	161	1	in	in	ADP
bibechana-58684	161	2	table	table	NOUN
bibechana-58684	161	3	1	1	NUM
bibechana-58684	161	4	,	,	PUNCT
bibechana-58684	161	5	chemical	chemical	ADJ
bibechana-58684	161	6	potential	potential	NOUN
bibechana-58684	161	7	is	be	AUX
bibechana-58684	161	8	expressed	express	VERB
bibechana-58684	161	9	in	in	ADP
bibechana-58684	161	10	negative	negative	ADJ
bibechana-58684	161	11	values	value	NOUN
bibechana-58684	161	12	.	.	PUNCT
bibechana-58684	162	1	chemical	chemical	ADJ
bibechana-58684	162	2	potential	potential	ADJ
bibechana-58684	162	3	measures	measure	NOUN
bibechana-58684	162	4	the	the	DET
bibechana-58684	162	5	potential	potential	ADJ
bibechana-58684	162	6	energy	energy	NOUN
bibechana-58684	162	7	of	of	ADP
bibechana-58684	162	8	the	the	DET
bibechana-58684	162	9	substance	substance	NOUN
bibechana-58684	162	10	.	.	PUNCT
bibechana-58684	163	1	a	a	DET
bibechana-58684	163	2	more	more	ADV
bibechana-58684	163	3	negative	negative	ADJ
bibechana-58684	163	4	chemical	chemical	ADJ
bibechana-58684	163	5	potential	potential	NOUN
bibechana-58684	163	6	suggests	suggest	VERB
bibechana-58684	163	7	a	a	DET
bibechana-58684	163	8	molecule	molecule	NOUN
bibechana-58684	163	9	that	that	PRON
bibechana-58684	163	10	is	be	AUX
bibechana-58684	163	11	more	more	ADV
bibechana-58684	163	12	prone	prone	ADJ
bibechana-58684	163	13	to	to	PART
bibechana-58684	163	14	react	react	VERB
bibechana-58684	163	15	or	or	CCONJ
bibechana-58684	163	16	release	release	VERB
bibechana-58684	163	17	energy	energy	NOUN
bibechana-58684	163	18	.	.	PUNCT
bibechana-58684	164	1	in	in	ADP
bibechana-58684	164	2	this	this	DET
bibechana-58684	164	3	context	context	NOUN
bibechana-58684	164	4	,	,	PUNCT
bibechana-58684	164	5	acetone	acetone	NOUN
bibechana-58684	164	6	has	have	VERB
bibechana-58684	164	7	the	the	DET
bibechana-58684	164	8	most	most	ADV
bibechana-58684	164	9	negative	negative	ADJ
bibechana-58684	164	10	chemical	chemical	ADJ
bibechana-58684	164	11	potential	potential	NOUN
bibechana-58684	164	12	,	,	PUNCT
bibechana-58684	164	13	implying	imply	VERB
bibechana-58684	164	14	a	a	DET
bibechana-58684	164	15	high	high	ADJ
bibechana-58684	164	16	reactivity	reactivity	NOUN
bibechana-58684	164	17	.	.	PUNCT
bibechana-58684	165	1	methyl	methyl	NOUN
bibechana-58684	165	2	acetate	acetate	PROPN
bibechana-58684	165	3	has	have	VERB
bibechana-58684	165	4	a	a	DET
bibechana-58684	165	5	less	less	ADV
bibechana-58684	165	6	negative	negative	ADJ
bibechana-58684	165	7	chemical	chemical	ADJ
bibechana-58684	165	8	potential	potential	NOUN
bibechana-58684	165	9	,	,	PUNCT
bibechana-58684	165	10	indicating	indicate	VERB
bibechana-58684	165	11	lower	low	ADJ
bibechana-58684	165	12	reactivity	reactivity	NOUN
bibechana-58684	165	13	.	.	PUNCT
bibechana-58684	166	1	electronegativity	electronegativity	NOUN
bibechana-58684	166	2	is	be	AUX
bibechana-58684	166	3	a	a	DET
bibechana-58684	166	4	measure	measure	NOUN
bibechana-58684	166	5	of	of	ADP
bibechana-58684	166	6	the	the	DET
bibechana-58684	166	7	ability	ability	NOUN
bibechana-58684	166	8	of	of	ADP
bibechana-58684	166	9	an	an	DET
bibechana-58684	166	10	atom	atom	NOUN
bibechana-58684	166	11	to	to	PART
bibechana-58684	166	12	attract	attract	VERB
bibechana-58684	166	13	electrons	electron	NOUN
bibechana-58684	166	14	in	in	ADP
bibechana-58684	166	15	a	a	DET
bibechana-58684	166	16	chemical	chemical	NOUN
bibechana-58684	166	17	bond	bond	NOUN
bibechana-58684	166	18	.	.	PUNCT
bibechana-58684	167	1	from	from	ADP
bibechana-58684	167	2	table	table	NOUN
bibechana-58684	167	3	1	1	NUM
bibechana-58684	167	4	,	,	PUNCT
bibechana-58684	167	5	formaldehyde	formaldehyde	NOUN
bibechana-58684	167	6	has	have	VERB
bibechana-58684	167	7	the	the	DET
bibechana-58684	167	8	highest	high	ADJ
bibechana-58684	167	9	electronegativity	electronegativity	NOUN
bibechana-58684	167	10	value	value	NOUN
bibechana-58684	167	11	(	(	PUNCT
bibechana-58684	167	12	4.698725	4.698725	NUM
bibechana-58684	167	13	ev	ev	NOUN
bibechana-58684	167	14	)	)	PUNCT
bibechana-58684	167	15	indicating	indicate	VERB
bibechana-58684	167	16	it	it	PRON
bibechana-58684	167	17	has	have	VERB
bibechana-58684	167	18	a	a	DET
bibechana-58684	167	19	strong	strong	ADJ
bibechana-58684	167	20	tendency	tendency	NOUN
bibechana-58684	167	21	to	to	PART
bibechana-58684	167	22	attract	attract	VERB
bibechana-58684	167	23	electrons	electron	NOUN
bibechana-58684	167	24	so	so	SCONJ
bibechana-58684	167	25	it	it	PRON
bibechana-58684	167	26	is	be	AUX
bibechana-58684	167	27	reactive	reactive	ADJ
bibechana-58684	167	28	.	.	PUNCT
bibechana-58684	168	1	for	for	ADP
bibechana-58684	168	2	methyl	methyl	NOUN
bibechana-58684	168	3	acetate	acetate	NOUN
bibechana-58684	168	4	,	,	PUNCT
bibechana-58684	168	5	it	it	PRON
bibechana-58684	168	6	has	have	VERB
bibechana-58684	168	7	the	the	DET
bibechana-58684	168	8	lowest	low	ADJ
bibechana-58684	168	9	electronegativity	electronegativity	NOUN
bibechana-58684	168	10	(	(	PUNCT
bibechana-58684	168	11	0.489788	0.489788	NUM
bibechana-58684	168	12	ev	ev	PRON
bibechana-58684	168	13	)	)	PUNCT
bibechana-58684	168	14	suggesting	suggest	VERB
bibechana-58684	168	15	it	it	PRON
bibechana-58684	168	16	is	be	AUX
bibechana-58684	168	17	less	less	ADV
bibechana-58684	168	18	inclined	inclined	ADJ
bibechana-58684	168	19	to	to	PART
bibechana-58684	168	20	attract	attract	VERB
bibechana-58684	168	21	electrons	electron	NOUN
bibechana-58684	168	22	.	.	PUNCT
bibechana-58684	169	1	normally	normally	ADV
bibechana-58684	169	2	,	,	PUNCT
bibechana-58684	169	3	strong	strong	ADJ
bibechana-58684	169	4	electrophiles	electrophile	NOUN
bibechana-58684	169	5	have	have	VERB
bibechana-58684	169	6	a	a	DET
bibechana-58684	169	7	value	value	NOUN
bibechana-58684	169	8	greater	great	ADJ
bibechana-58684	169	9	than	than	ADP
bibechana-58684	169	10	1.5	1.5	NUM
bibechana-58684	169	11	ev	ev	ADJ
bibechana-58684	169	12	,	,	PUNCT
bibechana-58684	169	13	moderate	moderate	ADJ
bibechana-58684	169	14	electrophiles	electrophile	NOUN
bibechana-58684	169	15	have	have	VERB
bibechana-58684	169	16	a	a	DET
bibechana-58684	169	17	value	value	NOUN
bibechana-58684	169	18	between	between	ADP
bibechana-58684	169	19	0.8	0.8	NUM
bibechana-58684	169	20	ev	ev	ADJ
bibechana-58684	169	21	and	and	CCONJ
bibechana-58684	169	22	1.5	1.5	NUM
bibechana-58684	169	23	ev	ev	NOUN
bibechana-58684	169	24	,	,	PUNCT
bibechana-58684	169	25	and	and	CCONJ
bibechana-58684	169	26	marginal	marginal	ADJ
bibechana-58684	169	27	electrophiles	electrophile	NOUN
bibechana-58684	169	28	have	have	VERB
bibechana-58684	169	29	a	a	DET
bibechana-58684	169	30	value	value	NOUN
bibechana-58684	169	31	less	less	ADJ
bibechana-58684	169	32	than	than	ADP
bibechana-58684	169	33	0.8	0.8	NUM
bibechana-58684	169	34	ev	ev	NOUN
bibechana-58684	170	1	[	[	X
bibechana-58684	170	2	29	29	NUM
bibechana-58684	170	3	]	]	PUNCT
bibechana-58684	170	4	.	.	PUNCT
bibechana-58684	171	1	table	table	NOUN
bibechana-58684	171	2	1	1	NUM
bibechana-58684	171	3	shows	show	VERB
bibechana-58684	171	4	that	that	SCONJ
bibechana-58684	171	5	the	the	DET
bibechana-58684	171	6	acetone	acetone	NOUN
bibechana-58684	171	7	molecule	molecule	NOUN
bibechana-58684	171	8	has	have	VERB
bibechana-58684	171	9	strong	strong	ADJ
bibechana-58684	171	10	electrophiles	electrophile	NOUN
bibechana-58684	171	11	in	in	ADP
bibechana-58684	171	12	its	its	PRON
bibechana-58684	171	13	neutral	neutral	ADJ
bibechana-58684	171	14	state	state	NOUN
bibechana-58684	171	15	with	with	ADP
bibechana-58684	171	16	values	value	NOUN
bibechana-58684	171	17	of	of	ADP
bibechana-58684	171	18	1.570297	1.570297	NUM
bibechana-58684	171	19	ev	ev	NOUN
bibechana-58684	171	20	and	and	CCONJ
bibechana-58684	171	21	the	the	DET
bibechana-58684	171	22	methyl	methyl	NOUN
bibechana-58684	171	23	acetate	acetate	NOUN
bibechana-58684	171	24	has	have	AUX
bibechana-58684	171	25	the	the	DET
bibechana-58684	171	26	least	least	ADJ
bibechana-58684	171	27	electrophiles	electrophile	NOUN
bibechana-58684	171	28	with	with	ADP
bibechana-58684	171	29	the	the	DET
bibechana-58684	171	30	value	value	NOUN
bibechana-58684	171	31	0.137800	0.137800	NUM
bibechana-58684	171	32	ev	ev	NOUN
bibechana-58684	171	33	in	in	ADP
bibechana-58684	171	34	neutral	neutral	ADJ
bibechana-58684	171	35	state	state	NOUN
bibechana-58684	171	36	indicating	indicate	VERB
bibechana-58684	171	37	marginal	marginal	ADJ
bibechana-58684	171	38	electrophiles	electrophile	NOUN
bibechana-58684	171	39	.	.	PUNCT
bibechana-58684	172	1	the	the	DET
bibechana-58684	172	2	moderate	moderate	ADJ
bibechana-58684	172	3	values	value	NOUN
bibechana-58684	172	4	are	be	AUX
bibechana-58684	172	5	found	find	VERB
bibechana-58684	172	6	in	in	ADP
bibechana-58684	172	7	the	the	DET
bibechana-58684	172	8	formaldehyde	formaldehyde	NOUN
bibechana-58684	172	9	and	and	CCONJ
bibechana-58684	172	10	acetyl	acetyl	NOUN
bibechana-58684	172	11	chloride	chloride	NOUN
bibechana-58684	172	12	in	in	ADP
bibechana-58684	172	13	the	the	DET
bibechana-58684	172	14	neutral	neutral	ADJ
bibechana-58684	172	15	state	state	NOUN
bibechana-58684	172	16	with	with	ADP
bibechana-58684	172	17	their	their	PRON
bibechana-58684	172	18	values	value	NOUN
bibechana-58684	172	19	1.486082	1.486082	NUM
bibechana-58684	172	20	and	and	CCONJ
bibechana-58684	172	21	1.403425	1.403425	NUM
bibechana-58684	172	22	respectively	respectively	ADV
bibechana-58684	172	23	.	.	PUNCT
bibechana-58684	173	1	chemical	chemical	ADJ
bibechana-58684	173	2	softness	softness	NOUN
bibechana-58684	173	3	is	be	AUX
bibechana-58684	173	4	the	the	DET
bibechana-58684	173	5	inverse	inverse	NOUN
bibechana-58684	173	6	of	of	ADP
bibechana-58684	173	7	global	global	ADJ
bibechana-58684	173	8	hardness	hardness	NOUN
bibechana-58684	173	9	and	and	CCONJ
bibechana-58684	173	10	represents	represent	VERB
bibechana-58684	173	11	the	the	DET
bibechana-58684	173	12	ease	ease	NOUN
bibechana-58684	173	13	with	with	ADP
bibechana-58684	173	14	which	which	PRON
bibechana-58684	173	15	a	a	DET
bibechana-58684	173	16	molecule	molecule	NOUN
bibechana-58684	173	17	can	can	AUX
bibechana-58684	173	18	accept	accept	VERB
bibechana-58684	173	19	or	or	CCONJ
bibechana-58684	173	20	donate	donate	VERB
bibechana-58684	173	21	electrons	electron	NOUN
bibechana-58684	173	22	.	.	PUNCT
bibechana-58684	174	1	a	a	DET
bibechana-58684	174	2	higher	high	ADJ
bibechana-58684	174	3	softness	softness	ADJ
bibechana-58684	174	4	value	value	NOUN
bibechana-58684	174	5	indicates	indicate	VERB
bibechana-58684	174	6	a	a	DET
bibechana-58684	174	7	molecule	molecule	NOUN
bibechana-58684	174	8	’s	’s	PART
bibechana-58684	174	9	greater	great	ADJ
bibechana-58684	174	10	responsiveness	responsiveness	NOUN
bibechana-58684	174	11	to	to	ADP
bibechana-58684	174	12	electron	electron	NOUN
bibechana-58684	174	13	exchange	exchange	NOUN
bibechana-58684	174	14	.	.	PUNCT
bibechana-58684	175	1	from	from	ADP
bibechana-58684	175	2	table	table	NOUN
bibechana-58684	175	3	1	1	NUM
bibechana-58684	175	4	,	,	PUNCT
bibechana-58684	175	5	methyl	methyl	NOUN
bibechana-58684	175	6	acetate	acetate	NOUN
bibechana-58684	175	7	has	have	VERB
bibechana-58684	175	8	the	the	DET
bibechana-58684	175	9	highest	high	ADJ
bibechana-58684	175	10	chemical	chemical	ADJ
bibechana-58684	175	11	softness	softness	NOUN
bibechana-58684	175	12	(	(	PUNCT
bibechana-58684	175	13	3.649608	3.649608	NUM
bibechana-58684	175	14	ev	ev	NOUN
bibechana-58684	175	15	)	)	PUNCT
bibechana-58684	175	16	indicating	indicate	VERB
bibechana-58684	175	17	it	it	PRON
bibechana-58684	175	18	can	can	AUX
bibechana-58684	175	19	more	more	ADV
bibechana-58684	175	20	readily	readily	ADV
bibechana-58684	175	21	engage	engage	VERB
bibechana-58684	175	22	in	in	ADP
bibechana-58684	175	23	electron	electron	NOUN
bibechana-58684	175	24	transfer	transfer	NOUN
bibechana-58684	175	25	processes	process	NOUN
bibechana-58684	175	26	,	,	PUNCT
bibechana-58684	175	27	while	while	SCONJ
bibechana-58684	175	28	acetone	acetone	NOUN
bibechana-58684	175	29	has	have	VERB
bibechana-58684	175	30	the	the	DET
bibechana-58684	175	31	lowest	low	ADJ
bibechana-58684	175	32	chemical	chemical	NOUN
bibechana-58684	175	33	softness	softness	NOUN
bibechana-58684	175	34	(	(	PUNCT
bibechana-58684	175	35	0.318409	0.318409	NUM
bibechana-58684	175	36	ev	ev	PART
bibechana-58684	175	37	)	)	PUNCT
bibechana-58684	175	38	suggesting	suggest	VERB
bibechana-58684	175	39	it	it	PRON
bibechana-58684	175	40	is	be	AUX
bibechana-58684	175	41	less	less	ADV
bibechana-58684	175	42	responsive	responsive	ADJ
bibechana-58684	175	43	to	to	ADP
bibechana-58684	175	44	electron	electron	NOUN
bibechana-58684	175	45	exchange	exchange	NOUN
bibechana-58684	175	46	.	.	PUNCT
bibechana-58684	176	1	reactivity	reactivity	NOUN
bibechana-58684	176	2	descriptors	descriptor	NOUN
bibechana-58684	176	3	and	and	CCONJ
bibechana-58684	176	4	thermodynamic	thermodynamic	ADJ
bibechana-58684	176	5	parameters	parameter	NOUN
bibechana-58684	176	6	are	be	AUX
bibechana-58684	176	7	fundamental	fundamental	ADJ
bibechana-58684	176	8	concepts	concept	NOUN
bibechana-58684	176	9	in	in	ADP
bibechana-58684	176	10	understanding	understand	VERB
bibechana-58684	176	11	chemical	chemical	ADJ
bibechana-58684	176	12	reactions	reaction	NOUN
bibechana-58684	176	13	and	and	CCONJ
bibechana-58684	176	14	it	it	PRON
bibechana-58684	176	15	allows	allow	VERB
bibechana-58684	176	16	to	to	PART
bibechana-58684	176	17	predict	predict	VERB
bibechana-58684	176	18	and	and	CCONJ
bibechana-58684	176	19	control	control	VERB
bibechana-58684	176	20	reactions	reaction	NOUN
bibechana-58684	176	21	,	,	PUNCT
bibechana-58684	176	22	optimize	optimize	VERB
bibechana-58684	176	23	reaction	reaction	NOUN
bibechana-58684	176	24	conditions	condition	NOUN
bibechana-58684	176	25	,	,	PUNCT
bibechana-58684	176	26	and	and	CCONJ
bibechana-58684	176	27	design	design	VERB
bibechana-58684	176	28	new	new	ADJ
bibechana-58684	176	29	chemical	chemical	NOUN
bibechana-58684	176	30	processes	process	NOUN
bibechana-58684	176	31	.	.	PUNCT
bibechana-58684	177	1	the	the	DET
bibechana-58684	177	2	global	global	ADJ
bibechana-58684	177	3	reactivity	reactivity	NOUN
bibechana-58684	177	4	descriptor	descriptor	NOUN
bibechana-58684	177	5	associated	associate	VERB
bibechana-58684	177	6	with	with	ADP
bibechana-58684	177	7	the	the	DET
bibechana-58684	177	8	electronic	electronic	ADJ
bibechana-58684	177	9	structure	structure	NOUN
bibechana-58684	177	10	principles	principle	NOUN
bibechana-58684	177	11	is	be	AUX
bibechana-58684	177	12	also	also	ADV
bibechana-58684	177	13	used	use	VERB
bibechana-58684	177	14	for	for	ADP
bibechana-58684	177	15	analyzing	analyze	VERB
bibechana-58684	177	16	structures	structure	NOUN
bibechana-58684	177	17	,	,	PUNCT
bibechana-58684	177	18	properties	property	NOUN
bibechana-58684	177	19	,	,	PUNCT
bibechana-58684	177	20	reactivity	reactivity	NOUN
bibechana-58684	177	21	,	,	PUNCT
bibechana-58684	177	22	bonding	bonding	NOUN
bibechana-58684	177	23	,	,	PUNCT
bibechana-58684	177	24	interactions	interaction	NOUN
bibechana-58684	177	25	,	,	PUNCT
bibechana-58684	177	26	and	and	CCONJ
bibechana-58684	177	27	dynamics	dynamic	NOUN
bibechana-58684	177	28	in	in	ADP
bibechana-58684	177	29	the	the	DET
bibechana-58684	177	30	context	context	NOUN
bibechana-58684	177	31	of	of	ADP
bibechana-58684	177	32	various	various	ADJ
bibechana-58684	177	33	physicochemical	physicochemical	ADJ
bibechana-58684	177	34	processes	process	NOUN
bibechana-58684	177	35	such	such	ADJ
bibechana-58684	177	36	as	as	ADP
bibechana-58684	177	37	molecular	molecular	ADJ
bibechana-58684	177	38	vibrations	vibration	NOUN
bibechana-58684	177	39	,	,	PUNCT
bibechana-58684	177	40	internal	internal	ADJ
bibechana-58684	177	41	rotations	rotation	NOUN
bibechana-58684	177	42	,	,	PUNCT
bibechana-58684	177	43	chemical	chemical	NOUN
bibechana-58684	177	44	reaction	reaction	NOUN
bibechana-58684	177	45	,	,	PUNCT
bibechana-58684	177	46	stability	stability	NOUN
bibechana-58684	177	47	of	of	ADP
bibechana-58684	177	48	isomers	isomer	NOUN
bibechana-58684	177	49	,	,	PUNCT
bibechana-58684	177	50	ion	ion	NOUN
bibechana-58684	177	51	-	-	PUNCT
bibechana-58684	177	52	atom	atom	NOUN
bibechana-58684	177	53	collision	collision	NOUN
bibechana-58684	177	54	,	,	PUNCT
bibechana-58684	177	55	atom	atom	NOUN
bibechana-58684	177	56	-	-	PUNCT
bibechana-58684	177	57	filled	fill	VERB
bibechana-58684	177	58	interactions	interaction	NOUN
bibechana-58684	177	59	,	,	PUNCT
bibechana-58684	177	60	solvent	solvent	ADJ
bibechana-58684	177	61	effect	effect	NOUN
bibechana-58684	177	62	,	,	PUNCT
bibechana-58684	177	63	etc	etc	X
bibechana-58684	177	64	.	.	X
bibechana-58684	177	65	also	also	ADV
bibechana-58684	177	66	,	,	PUNCT
bibechana-58684	177	67	global	global	ADJ
bibechana-58684	177	68	reactivity	reactivity	NOUN
bibechana-58684	177	69	descriptors	descriptor	NOUN
bibechana-58684	177	70	such	such	ADJ
bibechana-58684	177	71	as	as	ADP
bibechana-58684	177	72	electronegativity	electronegativity	NOUN
bibechana-58684	177	73	,	,	PUNCT
bibechana-58684	177	74	hardness	hardness	NOUN
bibechana-58684	177	75	has	have	VERB
bibechana-58684	177	76	a	a	DET
bibechana-58684	177	77	correlation	correlation	NOUN
bibechana-58684	177	78	with	with	ADP
bibechana-58684	177	79	change	change	NOUN
bibechana-58684	177	80	in	in	ADP
bibechana-58684	177	81	dipole	dipole	NOUN
bibechana-58684	177	82	moment	moment	NOUN
bibechana-58684	177	83	which	which	PRON
bibechana-58684	177	84	is	be	AUX
bibechana-58684	177	85	a	a	DET
bibechana-58684	177	86	measure	measure	NOUN
bibechana-58684	177	87	of	of	ADP
bibechana-58684	177	88	ionic	ionic	ADJ
bibechana-58684	177	89	character	character	NOUN
bibechana-58684	177	90	of	of	ADP
bibechana-58684	177	91	bond	bond	NOUN
bibechana-58684	177	92	.	.	PUNCT
bibechana-58684	178	1	figure	figure	NOUN
bibechana-58684	178	2	10	10	NUM
bibechana-58684	178	3	:	:	PUNCT
bibechana-58684	178	4	the	the	DET
bibechana-58684	178	5	atomic	atomic	ADJ
bibechana-58684	178	6	orbital	orbital	ADJ
bibechana-58684	178	7	compositions	composition	NOUN
bibechana-58684	178	8	of	of	ADP
bibechana-58684	178	9	the	the	DET
bibechana-58684	178	10	frontier	frontier	NOUN
bibechana-58684	178	11	molecular	molecular	ADJ
bibechana-58684	178	12	orbital	orbital	ADJ
bibechana-58684	178	13	(	(	PUNCT
bibechana-58684	178	14	homo	homo	NOUN
bibechana-58684	178	15	-	-	PUNCT
bibechana-58684	178	16	lumo	lumo	NOUN
bibechana-58684	178	17	)	)	PUNCT
bibechana-58684	178	18	by	by	ADP
bibechana-58684	178	19	dft	dft	PROPN
bibechana-58684	178	20	for	for	ADP
bibechana-58684	178	21	(	(	PUNCT
bibechana-58684	178	22	a	a	PRON
bibechana-58684	178	23	)	)	PUNCT
bibechana-58684	178	24	formaldehyde	formaldehyde	NOUN
bibechana-58684	178	25	(	(	PUNCT
bibechana-58684	178	26	b	b	NOUN
bibechana-58684	178	27	)	)	PUNCT
bibechana-58684	178	28	acetone	acetone	NOUN
bibechana-58684	178	29	(	(	PUNCT
bibechana-58684	178	30	c	c	NOUN
bibechana-58684	178	31	)	)	PUNCT
bibechana-58684	178	32	acetyl	acetyl	NOUN
bibechana-58684	178	33	chloride	chloride	NOUN
bibechana-58684	178	34	(	(	PUNCT
bibechana-58684	178	35	d	d	NOUN
bibechana-58684	178	36	)	)	PUNCT
bibechana-58684	178	37	methyl	methyl	NOUN
bibechana-58684	178	38	acetate	acetate	NOUN
bibechana-58684	178	39	.	.	PUNCT
bibechana-58684	179	1	3.5	3.5	NUM
bibechana-58684	179	2	electrostatic	electrostatic	ADJ
bibechana-58684	179	3	potential	potential	NOUN
bibechana-58684	179	4	(	(	PUNCT
bibechana-58684	179	5	esp	esp	ADJ
bibechana-58684	179	6	)	)	PUNCT
bibechana-58684	179	7	surfaces	surface	NOUN
bibechana-58684	179	8	,	,	PUNCT
bibechana-58684	179	9	molecular	molecular	ADJ
bibechana-58684	179	10	electrostatic	electrostatic	ADJ
bibechana-58684	179	11	potential	potential	NOUN
bibechana-58684	179	12	(	(	PUNCT
bibechana-58684	179	13	mep	mep	PROPN
bibechana-58684	179	14	)	)	PUNCT
bibechana-58684	179	15	and	and	CCONJ
bibechana-58684	179	16	electron	electron	NOUN
bibechana-58684	179	17	density	density	NOUN
bibechana-58684	179	18	(	(	PUNCT
bibechana-58684	179	19	ed	ed	NOUN
bibechana-58684	179	20	)	)	PUNCT
bibechana-58684	179	21	esp	esp	NOUN
bibechana-58684	179	22	is	be	AUX
bibechana-58684	179	23	used	use	VERB
bibechana-58684	179	24	for	for	ADP
bibechana-58684	179	25	predicting	predict	VERB
bibechana-58684	179	26	sites	site	NOUN
bibechana-58684	179	27	and	and	CCONJ
bibechana-58684	179	28	relative	relative	ADJ
bibechana-58684	179	29	reactivity	reactivity	NOUN
bibechana-58684	179	30	towards	towards	ADP
bibechana-58684	179	31	electrophilic	electrophilic	ADJ
bibechana-58684	179	32	attack	attack	NOUN
bibechana-58684	179	33	and	and	CCONJ
bibechana-58684	179	34	for	for	ADP
bibechana-58684	179	35	studying	study	VERB
bibechana-58684	179	36	of	of	ADP
bibechana-58684	179	37	biological	biological	ADJ
bibechana-58684	179	38	recognition	recognition	NOUN
bibechana-58684	179	39	and	and	CCONJ
bibechana-58684	179	40	hydrogen	hydrogen	NOUN
bibechana-58684	179	41	bonding	bonding	NOUN
bibechana-58684	179	42	interactions	interaction	NOUN
bibechana-58684	179	43	and	and	CCONJ
bibechana-58684	179	44	mep	mep	PROPN
bibechana-58684	179	45	is	be	AUX
bibechana-58684	179	46	used	use	VERB
bibechana-58684	179	47	as	as	ADP
bibechana-58684	179	48	a	a	DET
bibechana-58684	179	49	reactivity	reactivity	NOUN
bibechana-58684	179	50	map	map	NOUN
bibechana-58684	179	51	displaying	display	VERB
bibechana-58684	179	52	most	most	ADV
bibechana-58684	179	53	probable	probable	ADJ
bibechana-58684	179	54	regions	region	NOUN
bibechana-58684	179	55	for	for	ADP
bibechana-58684	179	56	the	the	DET
bibechana-58684	179	57	electrophilic	electrophilic	ADJ
bibechana-58684	179	58	attack	attack	NOUN
bibechana-58684	179	59	of	of	ADP
bibechana-58684	179	60	charged	charge	VERB
bibechana-58684	179	61	point	point	NOUN
bibechana-58684	179	62	-	-	PUNCT
bibechana-58684	179	63	like	like	ADJ
bibechana-58684	179	64	reagents	reagent	NOUN
bibechana-58684	179	65	on	on	ADP
bibechana-58684	179	66	organic	organic	ADJ
bibechana-58684	179	67	molecules	molecule	NOUN
bibechana-58684	180	1	[	[	X
bibechana-58684	180	2	30	30	NUM
bibechana-58684	180	3	]	]	PUNCT
bibechana-58684	180	4	.	.	PUNCT
bibechana-58684	181	1	it	it	PRON
bibechana-58684	181	2	provides	provide	VERB
bibechana-58684	181	3	a	a	DET
bibechana-58684	181	4	visual	visual	ADJ
bibechana-58684	181	5	method	method	NOUN
bibechana-58684	181	6	to	to	PART
bibechana-58684	181	7	understand	understand	VERB
bibechana-58684	181	8	the	the	DET
bibechana-58684	181	9	relative	relative	ADJ
bibechana-58684	181	10	polarity	polarity	NOUN
bibechana-58684	181	11	of	of	ADP
bibechana-58684	181	12	the	the	DET
bibechana-58684	181	13	molecule	molecule	NOUN
bibechana-58684	181	14	.	.	PUNCT
bibechana-58684	182	1	one	one	NUM
bibechana-58684	182	2	of	of	ADP
bibechana-58684	182	3	the	the	DET
bibechana-58684	182	4	most	most	ADV
bibechana-58684	182	5	important	important	ADJ
bibechana-58684	182	6	non	non	ADJ
bibechana-58684	182	7	-	-	ADJ
bibechana-58684	182	8	bonded	bond	VERB
bibechana-58684	182	9	interactions	interaction	NOUN
bibechana-58684	182	10	that	that	PRON
bibechana-58684	182	11	can	can	AUX
bibechana-58684	182	12	be	be	AUX
bibechana-58684	182	13	studied	study	VERB
bibechana-58684	182	14	with	with	ADP
bibechana-58684	182	15	potential	potential	ADJ
bibechana-58684	182	16	maps	map	NOUN
bibechana-58684	182	17	is	be	AUX
bibechana-58684	182	18	the	the	DET
bibechana-58684	182	19	hydrogen	hydrogen	NOUN
bibechana-58684	182	20	bond	bond	NOUN
bibechana-58684	182	21	.	.	PUNCT
bibechana-58684	183	1	ed	ed	NOUN
bibechana-58684	183	2	iso	iso	NOUN
bibechana-58684	183	3	-	-	PUNCT
bibechana-58684	183	4	surface	surface	NOUN
bibechana-58684	183	5	mapped	map	VERB
bibechana-58684	183	6	with	with	ADP
bibechana-58684	183	7	esp	esp	ADJ
bibechana-58684	183	8	depicts	depict	NOUN
bibechana-58684	183	9	the	the	DET
bibechana-58684	183	10	size	size	NOUN
bibechana-58684	183	11	,	,	PUNCT
bibechana-58684	183	12	shape	shape	NOUN
bibechana-58684	183	13	,	,	PUNCT
bibechana-58684	183	14	charge	charge	NOUN
bibechana-58684	183	15	density	density	NOUN
bibechana-58684	183	16	and	and	CCONJ
bibechana-58684	183	17	site	site	NOUN
bibechana-58684	183	18	of	of	ADP
bibechana-58684	183	19	chemical	chemical	ADJ
bibechana-58684	183	20	reactivity	reactivity	NOUN
bibechana-58684	183	21	of	of	ADP
bibechana-58684	183	22	the	the	DET
bibechana-58684	183	23	molecules	molecule	NOUN
bibechana-58684	183	24	.	.	PUNCT
bibechana-58684	184	1	figure	figure	NOUN
bibechana-58684	184	2	11(a	11(a	NUM
bibechana-58684	184	3	)	)	PUNCT
bibechana-58684	184	4	shows	show	VERB
bibechana-58684	184	5	the	the	DET
bibechana-58684	184	6	electrostatic	electrostatic	ADJ
bibechana-58684	184	7	potential	potential	NOUN
bibechana-58684	184	8	(	(	PUNCT
bibechana-58684	184	9	esp	esp	ADJ
bibechana-58684	184	10	)	)	PUNCT
bibechana-58684	184	11	of	of	ADP
bibechana-58684	184	12	the	the	DET
bibechana-58684	184	13	formaldehyde	formaldehyde	NOUN
bibechana-58684	184	14	that	that	PRON
bibechana-58684	184	15	ranges	range	VERB
bibechana-58684	184	16	from	from	ADP
bibechana-58684	184	17	9.963e-3	9.963e-3	NUM
bibechana-58684	184	18	to	to	PART
bibechana-58684	184	19	9.963e-3	9.963e-3	NUM
bibechana-58684	184	20	a.	a.	NOUN
bibechana-58684	184	21	u.	u.	NOUN
bibechana-58684	185	1	while	while	SCONJ
bibechana-58684	185	2	the	the	DET
bibechana-58684	185	3	figure	figure	NOUN
bibechana-58684	185	4	11(b	11(b	NUM
bibechana-58684	185	5	)	)	PUNCT
bibechana-58684	185	6	for	for	ADP
bibechana-58684	185	7	molecular	molecular	ADJ
bibechana-58684	185	8	electrostatic	electrostatic	ADJ
bibechana-58684	185	9	potential	potential	NOUN
bibechana-58684	185	10	(	(	PUNCT
bibechana-58684	185	11	mep	mep	NOUN
bibechana-58684	185	12	)	)	PUNCT
bibechana-58684	185	13	i.e.	i.e.	X
bibechana-58684	185	14	mapped	map	VERB
bibechana-58684	185	15	potential	potential	ADJ
bibechana-58684	185	16	susmita	susmita	PROPN
bibechana-58684	185	17	limbu	limbu	PROPN
bibechana-58684	185	18	et	et	PROPN
bibechana-58684	185	19	al./	al./	ADV
bibechana-58684	185	20	bibechana	bibechana	PROPN
bibechana-58684	185	21	21	21	NUM
bibechana-58684	185	22	(	(	PUNCT
bibechana-58684	185	23	2024	2024	NUM
bibechana-58684	185	24	)	)	PUNCT
bibechana-58684	185	25	23	23	NUM
bibechana-58684	185	26	-	-	SYM
bibechana-58684	185	27	36	36	NUM
bibechana-58684	185	28	32	32	NUM
bibechana-58684	185	29	ranges	range	NOUN
bibechana-58684	185	30	from	from	ADP
bibechana-58684	185	31	-4.309e-2	-4.309e-2	PUNCT
bibechana-58684	185	32	to	to	ADP
bibechana-58684	185	33	4.309e-2	4.309e-2	NUM
bibechana-58684	185	34	a.	a.	NOUN
bibechana-58684	185	35	u.	u.	PROPN
bibechana-58684	185	36	in	in	ADP
bibechana-58684	185	37	its	its	PRON
bibechana-58684	185	38	neutral	neutral	ADJ
bibechana-58684	185	39	state	state	NOUN
bibechana-58684	185	40	for	for	ADP
bibechana-58684	185	41	the	the	DET
bibechana-58684	185	42	same	same	ADJ
bibechana-58684	185	43	molecule	molecule	NOUN
bibechana-58684	185	44	.	.	PUNCT
bibechana-58684	186	1	various	various	ADJ
bibechana-58684	186	2	colors	color	NOUN
bibechana-58684	186	3	on	on	ADP
bibechana-58684	186	4	the	the	DET
bibechana-58684	186	5	surface	surface	NOUN
bibechana-58684	186	6	correspond	correspond	NOUN
bibechana-58684	186	7	to	to	PART
bibechana-58684	186	8	distinct	distinct	VERB
bibechana-58684	186	9	electrostatic	electrostatic	ADJ
bibechana-58684	186	10	potential	potential	ADJ
bibechana-58684	186	11	values	value	NOUN
bibechana-58684	186	12	,	,	PUNCT
bibechana-58684	186	13	which	which	PRON
bibechana-58684	186	14	follow	follow	VERB
bibechana-58684	186	15	a	a	DET
bibechana-58684	186	16	progressive	progressive	ADJ
bibechana-58684	186	17	order	order	NOUN
bibechana-58684	186	18	of	of	ADP
bibechana-58684	186	19	increase	increase	NOUN
bibechana-58684	186	20	:	:	PUNCT
bibechana-58684	186	21	from	from	ADP
bibechana-58684	186	22	red	red	ADJ
bibechana-58684	186	23	to	to	ADP
bibechana-58684	186	24	orange	orange	VERB
bibechana-58684	186	25	,	,	PUNCT
bibechana-58684	186	26	then	then	ADV
bibechana-58684	186	27	to	to	PART
bibechana-58684	186	28	yellow	yellow	VERB
bibechana-58684	186	29	,	,	PUNCT
bibechana-58684	186	30	green	green	ADJ
bibechana-58684	186	31	,	,	PUNCT
bibechana-58684	186	32	and	and	CCONJ
bibechana-58684	186	33	finally	finally	ADV
bibechana-58684	186	34	blue	blue	ADJ
bibechana-58684	186	35	.	.	PUNCT
bibechana-58684	187	1	the	the	DET
bibechana-58684	187	2	chemical	chemical	NOUN
bibechana-58684	187	3	reactivity	reactivity	NOUN
bibechana-58684	187	4	of	of	ADP
bibechana-58684	187	5	specific	specific	ADJ
bibechana-58684	187	6	locations	location	NOUN
bibechana-58684	187	7	is	be	AUX
bibechana-58684	187	8	dictated	dictate	VERB
bibechana-58684	187	9	by	by	ADP
bibechana-58684	187	10	the	the	DET
bibechana-58684	187	11	molecular	molecular	ADJ
bibechana-58684	187	12	electrostatic	electrostatic	ADJ
bibechana-58684	187	13	potential	potential	NOUN
bibechana-58684	187	14	.	.	PUNCT
bibechana-58684	188	1	in	in	ADP
bibechana-58684	188	2	this	this	DET
bibechana-58684	188	3	context	context	NOUN
bibechana-58684	188	4	,	,	PUNCT
bibechana-58684	188	5	the	the	DET
bibechana-58684	188	6	negative	negative	ADJ
bibechana-58684	188	7	regions	region	NOUN
bibechana-58684	188	8	represented	represent	VERB
bibechana-58684	188	9	by	by	ADP
bibechana-58684	188	10	red	red	ADJ
bibechana-58684	188	11	and	and	CCONJ
bibechana-58684	188	12	yellow	yellow	ADJ
bibechana-58684	188	13	,	,	PUNCT
bibechana-58684	188	14	and	and	CCONJ
bibechana-58684	188	15	are	be	AUX
bibechana-58684	188	16	indicative	indicative	ADJ
bibechana-58684	188	17	of	of	ADP
bibechana-58684	188	18	electrophilic	electrophilic	ADJ
bibechana-58684	188	19	reactivity	reactivity	NOUN
bibechana-58684	188	20	,	,	PUNCT
bibechana-58684	188	21	while	while	SCONJ
bibechana-58684	188	22	the	the	DET
bibechana-58684	188	23	positive	positive	ADJ
bibechana-58684	188	24	region	region	NOUN
bibechana-58684	188	25	depicted	depict	VERB
bibechana-58684	188	26	in	in	ADP
bibechana-58684	188	27	blue	blue	ADJ
bibechana-58684	188	28	signifies	signifie	NOUN
bibechana-58684	188	29	nucleophilic	nucleophilic	ADJ
bibechana-58684	188	30	reactivity	reactivity	NOUN
bibechana-58684	188	31	[	[	X
bibechana-58684	188	32	31	31	NUM
bibechana-58684	188	33	]	]	PUNCT
bibechana-58684	188	34	.	.	PUNCT
bibechana-58684	189	1	similarly	similarly	ADV
bibechana-58684	189	2	,	,	PUNCT
bibechana-58684	189	3	esp	esp	ADJ
bibechana-58684	189	4	of	of	ADP
bibechana-58684	189	5	the	the	DET
bibechana-58684	189	6	acetone	acetone	NOUN
bibechana-58684	189	7	ranges	range	VERB
bibechana-58684	189	8	from	from	ADP
bibechana-58684	189	9	1.238e-2	1.238e-2	NUM
bibechana-58684	189	10	to	to	ADP
bibechana-58684	189	11	1.238e-2	1.238e-2	NUM
bibechana-58684	189	12	a.	a.	NOUN
bibechana-58684	189	13	u.	u.	PROPN
bibechana-58684	189	14	while	while	SCONJ
bibechana-58684	189	15	the	the	DET
bibechana-58684	189	16	mapped	map	VERB
bibechana-58684	189	17	mep	mep	PROPN
bibechana-58684	189	18	ranges	range	VERB
bibechana-58684	189	19	from	from	ADP
bibechana-58684	189	20	-5.283e-2	-5.283e-2	PUNCT
bibechana-58684	189	21	to	to	ADP
bibechana-58684	189	22	5.283e-2	5.283e-2	NUM
bibechana-58684	189	23	a.	a.	NOUN
bibechana-58684	189	24	u.	u.	NOUN
bibechana-58684	189	25	as	as	SCONJ
bibechana-58684	189	26	shown	show	VERB
bibechana-58684	189	27	in	in	ADP
bibechana-58684	189	28	figure	figure	NOUN
bibechana-58684	189	29	12(a	12(a	NUM
bibechana-58684	189	30	)	)	PUNCT
bibechana-58684	189	31	and	and	CCONJ
bibechana-58684	189	32	(	(	PUNCT
bibechana-58684	189	33	b	b	NOUN
bibechana-58684	189	34	)	)	PUNCT
bibechana-58684	189	35	.	.	PUNCT
bibechana-58684	190	1	figure	figure	NOUN
bibechana-58684	190	2	13(a	13(a	NUM
bibechana-58684	190	3	)	)	PUNCT
bibechana-58684	190	4	and	and	CCONJ
bibechana-58684	190	5	(	(	PUNCT
bibechana-58684	190	6	b	b	X
bibechana-58684	190	7	)	)	PUNCT
bibechana-58684	190	8	imply	imply	VERB
bibechana-58684	190	9	the	the	DET
bibechana-58684	190	10	potential	potential	NOUN
bibechana-58684	190	11	of	of	ADP
bibechana-58684	190	12	the	the	DET
bibechana-58684	190	13	acetyl	acetyl	NOUN
bibechana-58684	190	14	chloride	chloride	NOUN
bibechana-58684	190	15	ranges	range	VERB
bibechana-58684	190	16	from	from	ADP
bibechana-58684	190	17	-1.367e-2	-1.367e-2	INTJ
bibechana-58684	190	18	to	to	ADP
bibechana-58684	190	19	1.367e-2	1.367e-2	PRON
bibechana-58684	190	20	and	and	CCONJ
bibechana-58684	190	21	the	the	DET
bibechana-58684	190	22	mapped	map	VERB
bibechana-58684	190	23	potential	potential	ADJ
bibechana-58684	190	24	ranges	range	VERB
bibechana-58684	190	25	from	from	ADP
bibechana-58684	190	26	-9.480e-2	-9.480e-2	PUNCT
bibechana-58684	190	27	to	to	ADP
bibechana-58684	190	28	9.480e-2	9.480e-2	NUM
bibechana-58684	190	29	a.	a.	NOUN
bibechana-58684	190	30	u.	u.	NOUN
bibechana-58684	190	31	in	in	ADP
bibechana-58684	190	32	neutral	neutral	ADJ
bibechana-58684	190	33	state	state	NOUN
bibechana-58684	190	34	.	.	PUNCT
bibechana-58684	191	1	likewise	likewise	ADV
bibechana-58684	191	2	,	,	PUNCT
bibechana-58684	191	3	figure	figure	NOUN
bibechana-58684	191	4	14(a	14(a	NUM
bibechana-58684	191	5	)	)	PUNCT
bibechana-58684	191	6	and	and	CCONJ
bibechana-58684	191	7	(	(	PUNCT
bibechana-58684	191	8	b	b	X
bibechana-58684	191	9	)	)	PUNCT
bibechana-58684	191	10	are	be	AUX
bibechana-58684	191	11	the	the	DET
bibechana-58684	191	12	electrostatic	electrostatic	ADJ
bibechana-58684	191	13	potential	potential	NOUN
bibechana-58684	191	14	having	have	VERB
bibechana-58684	191	15	the	the	DET
bibechana-58684	191	16	ranges	range	NOUN
bibechana-58684	191	17	from	from	ADP
bibechana-58684	191	18	-1.603e-2	-1.603e-2	PRON
bibechana-58684	191	19	to	to	ADP
bibechana-58684	191	20	1.603e-2	1.603e-2	NUM
bibechana-58684	191	21	and	and	CCONJ
bibechana-58684	191	22	mapped	map	VERB
bibechana-58684	191	23	potential	potential	NOUN
bibechana-58684	191	24	with	with	ADP
bibechana-58684	191	25	the	the	DET
bibechana-58684	191	26	range	range	NOUN
bibechana-58684	191	27	from	from	ADP
bibechana-58684	191	28	-6.020e2	-6.020e2	NOUN
bibechana-58684	191	29	to	to	ADP
bibechana-58684	191	30	6.020e-2	6.020e-2	NUM
bibechana-58684	191	31	a.	a.	NOUN
bibechana-58684	191	32	u.	u.	NOUN
bibechana-58684	191	33	of	of	ADP
bibechana-58684	191	34	the	the	DET
bibechana-58684	191	35	methyl	methyl	NOUN
bibechana-58684	191	36	acetate	acetate	NOUN
bibechana-58684	191	37	.	.	PUNCT
bibechana-58684	192	1	on	on	ADP
bibechana-58684	192	2	comparing	compare	VERB
bibechana-58684	192	3	both	both	CCONJ
bibechana-58684	192	4	the	the	DET
bibechana-58684	192	5	esp	esp	NOUN
bibechana-58684	192	6	and	and	CCONJ
bibechana-58684	192	7	mep	mep	PROPN
bibechana-58684	192	8	of	of	ADP
bibechana-58684	192	9	each	each	PRON
bibechana-58684	192	10	of	of	ADP
bibechana-58684	192	11	the	the	DET
bibechana-58684	192	12	molecule	molecule	NOUN
bibechana-58684	192	13	,	,	PUNCT
bibechana-58684	192	14	it	it	PRON
bibechana-58684	192	15	is	be	AUX
bibechana-58684	192	16	observed	observe	VERB
bibechana-58684	192	17	that	that	SCONJ
bibechana-58684	192	18	oxygen	oxygen	NOUN
bibechana-58684	192	19	atom	atom	NOUN
bibechana-58684	192	20	is	be	AUX
bibechana-58684	192	21	mostly	mostly	ADV
bibechana-58684	192	22	tilting	tilt	VERB
bibechana-58684	192	23	towards	towards	ADP
bibechana-58684	192	24	the	the	DET
bibechana-58684	192	25	negative	negative	ADJ
bibechana-58684	192	26	potential	potential	NOUN
bibechana-58684	192	27	and	and	CCONJ
bibechana-58684	192	28	rest	rest	NOUN
bibechana-58684	192	29	of	of	ADP
bibechana-58684	192	30	the	the	DET
bibechana-58684	192	31	region	region	NOUN
bibechana-58684	192	32	is	be	AUX
bibechana-58684	192	33	mostly	mostly	ADV
bibechana-58684	192	34	feasible	feasible	ADJ
bibechana-58684	192	35	to	to	ADP
bibechana-58684	192	36	the	the	DET
bibechana-58684	192	37	zone	zone	NOUN
bibechana-58684	192	38	of	of	ADP
bibechana-58684	192	39	positive	positive	ADJ
bibechana-58684	192	40	potential	potential	NOUN
bibechana-58684	192	41	.	.	PUNCT
bibechana-58684	193	1	from	from	ADP
bibechana-58684	193	2	all	all	DET
bibechana-58684	193	3	the	the	DET
bibechana-58684	193	4	figures	figure	NOUN
bibechana-58684	193	5	of	of	ADP
bibechana-58684	193	6	11(a	11(a	NUM
bibechana-58684	193	7	)	)	PUNCT
bibechana-58684	193	8	(	(	PUNCT
bibechana-58684	193	9	b	b	NOUN
bibechana-58684	193	10	)	)	PUNCT
bibechana-58684	193	11	,	,	PUNCT
bibechana-58684	193	12	12(a	12(a	NUM
bibechana-58684	193	13	)	)	PUNCT
bibechana-58684	193	14	(	(	PUNCT
bibechana-58684	193	15	b	b	NOUN
bibechana-58684	193	16	)	)	PUNCT
bibechana-58684	193	17	,	,	PUNCT
bibechana-58684	193	18	13(a	13(a	NUM
bibechana-58684	193	19	)	)	PUNCT
bibechana-58684	193	20	(	(	PUNCT
bibechana-58684	193	21	b	b	NOUN
bibechana-58684	193	22	)	)	PUNCT
bibechana-58684	193	23	,	,	PUNCT
bibechana-58684	193	24	and	and	CCONJ
bibechana-58684	193	25	14(a	14(a	NUM
bibechana-58684	193	26	)	)	PUNCT
bibechana-58684	193	27	(	(	PUNCT
bibechana-58684	193	28	b	b	NOUN
bibechana-58684	193	29	)	)	PUNCT
bibechana-58684	193	30	,	,	PUNCT
bibechana-58684	193	31	we	we	PRON
bibechana-58684	193	32	can	can	AUX
bibechana-58684	193	33	see	see	VERB
bibechana-58684	193	34	that	that	SCONJ
bibechana-58684	193	35	the	the	DET
bibechana-58684	193	36	highest	high	ADJ
bibechana-58684	193	37	electronegativity	electronegativity	NOUN
bibechana-58684	193	38	is	be	AUX
bibechana-58684	193	39	located	locate	VERB
bibechana-58684	193	40	in	in	ADP
bibechana-58684	193	41	the	the	DET
bibechana-58684	193	42	carboynl	carboynl	NOUN
bibechana-58684	193	43	group	group	NOUN
bibechana-58684	193	44	.	.	PUNCT
bibechana-58684	194	1	the	the	DET
bibechana-58684	194	2	mep	mep	PROPN
bibechana-58684	194	3	of	of	ADP
bibechana-58684	194	4	each	each	DET
bibechana-58684	194	5	title	title	NOUN
bibechana-58684	194	6	molecule	molecule	NOUN
bibechana-58684	194	7	from	from	ADP
bibechana-58684	194	8	figure	figure	NOUN
bibechana-58684	194	9	11(b	11(b	NUM
bibechana-58684	194	10	)	)	PUNCT
bibechana-58684	194	11	,	,	PUNCT
bibechana-58684	194	12	12(b	12(b	NUM
bibechana-58684	194	13	)	)	PUNCT
bibechana-58684	194	14	,	,	PUNCT
bibechana-58684	194	15	13(b	13(b	NUM
bibechana-58684	194	16	)	)	PUNCT
bibechana-58684	194	17	and	and	CCONJ
bibechana-58684	194	18	14(b	14(b	NUM
bibechana-58684	194	19	)	)	PUNCT
bibechana-58684	194	20	clearly	clearly	ADV
bibechana-58684	194	21	demonstrates	demonstrate	VERB
bibechana-58684	194	22	the	the	DET
bibechana-58684	194	23	present	present	NOUN
bibechana-58684	194	24	of	of	ADP
bibechana-58684	194	25	a	a	DET
bibechana-58684	194	26	hydrogen	hydrogen	NOUN
bibechana-58684	194	27	atom	atom	NOUN
bibechana-58684	194	28	has	have	VERB
bibechana-58684	194	29	the	the	DET
bibechana-58684	194	30	most	most	ADV
bibechana-58684	194	31	positive	positive	ADJ
bibechana-58684	194	32	electrostatic	electrostatic	ADJ
bibechana-58684	194	33	potential	potential	NOUN
bibechana-58684	194	34	which	which	PRON
bibechana-58684	194	35	can	can	AUX
bibechana-58684	194	36	be	be	AUX
bibechana-58684	194	37	considered	consider	VERB
bibechana-58684	194	38	as	as	ADP
bibechana-58684	194	39	possible	possible	ADJ
bibechana-58684	194	40	sites	site	NOUN
bibechana-58684	194	41	for	for	ADP
bibechana-58684	194	42	nucleophilic	nucleophilic	ADJ
bibechana-58684	194	43	attack	attack	NOUN
bibechana-58684	194	44	.	.	PUNCT
bibechana-58684	195	1	for	for	ADP
bibechana-58684	195	2	esp	esp	NOUN
bibechana-58684	195	3	of	of	ADP
bibechana-58684	195	4	figure	figure	NOUN
bibechana-58684	195	5	11(a	11(a	NUM
bibechana-58684	195	6	)	)	PUNCT
bibechana-58684	195	7	,	,	PUNCT
bibechana-58684	195	8	12(a	12(a	NUM
bibechana-58684	195	9	)	)	PUNCT
bibechana-58684	195	10	,	,	PUNCT
bibechana-58684	195	11	13(a	13(a	NUM
bibechana-58684	195	12	)	)	PUNCT
bibechana-58684	195	13	and	and	CCONJ
bibechana-58684	195	14	14(a	14(a	NUM
bibechana-58684	195	15	)	)	PUNCT
bibechana-58684	195	16	,	,	PUNCT
bibechana-58684	195	17	the	the	DET
bibechana-58684	195	18	negative	negative	ADJ
bibechana-58684	195	19	potential	potential	NOUN
bibechana-58684	195	20	is	be	AUX
bibechana-58684	195	21	localized	localize	VERB
bibechana-58684	195	22	near	near	ADP
bibechana-58684	195	23	oxygen	oxygen	NOUN
bibechana-58684	195	24	due	due	ADP
bibechana-58684	195	25	to	to	ADP
bibechana-58684	195	26	the	the	DET
bibechana-58684	195	27	more	more	ADV
bibechana-58684	195	28	electrophilic	electrophilic	ADJ
bibechana-58684	195	29	attack	attack	NOUN
bibechana-58684	195	30	(	(	PUNCT
bibechana-58684	195	31	red	red	ADJ
bibechana-58684	195	32	and	and	CCONJ
bibechana-58684	195	33	yellowish	yellowish	NOUN
bibechana-58684	195	34	region	region	NOUN
bibechana-58684	195	35	)	)	PUNCT
bibechana-58684	195	36	,	,	PUNCT
bibechana-58684	195	37	while	while	SCONJ
bibechana-58684	195	38	the	the	DET
bibechana-58684	195	39	positive	positive	ADJ
bibechana-58684	195	40	potential	potential	NOUN
bibechana-58684	195	41	is	be	AUX
bibechana-58684	195	42	localized	localize	VERB
bibechana-58684	195	43	on	on	ADP
bibechana-58684	195	44	the	the	DET
bibechana-58684	195	45	rest	rest	NOUN
bibechana-58684	195	46	surface	surface	NOUN
bibechana-58684	195	47	indicating	indicate	VERB
bibechana-58684	195	48	nucleophilic	nucleophilic	ADJ
bibechana-58684	195	49	attack	attack	NOUN
bibechana-58684	195	50	.	.	PUNCT
bibechana-58684	196	1	regarding	regard	VERB
bibechana-58684	196	2	the	the	DET
bibechana-58684	196	3	ed	ed	PROPN
bibechana-58684	196	4	plot	plot	NOUN
bibechana-58684	196	5	of	of	ADP
bibechana-58684	196	6	the	the	DET
bibechana-58684	196	7	formaldehyde	formaldehyde	NOUN
bibechana-58684	196	8	,	,	PUNCT
bibechana-58684	196	9	acetone	acetone	NOUN
bibechana-58684	196	10	,	,	PUNCT
bibechana-58684	196	11	acetyl	acetyl	NOUN
bibechana-58684	196	12	chloride	chloride	NOUN
bibechana-58684	196	13	and	and	CCONJ
bibechana-58684	196	14	methyl	methyl	NOUN
bibechana-58684	196	15	acetate	acetate	NOUN
bibechana-58684	196	16	from	from	ADP
bibechana-58684	196	17	the	the	DET
bibechana-58684	196	18	figure	figure	NOUN
bibechana-58684	196	19	11(c	11(c	NUM
bibechana-58684	196	20	)	)	PUNCT
bibechana-58684	196	21	,	,	PUNCT
bibechana-58684	196	22	12(c	12(c	NUM
bibechana-58684	196	23	)	)	PUNCT
bibechana-58684	196	24	,	,	PUNCT
bibechana-58684	196	25	13(c	13(c	NUM
bibechana-58684	196	26	)	)	PUNCT
bibechana-58684	196	27	and	and	CCONJ
bibechana-58684	196	28	14(c	14(c	NUM
bibechana-58684	196	29	)	)	PUNCT
bibechana-58684	196	30	using	use	VERB
bibechana-58684	196	31	dft	dft	PROPN
bibechana-58684	196	32	method	method	NOUN
bibechana-58684	196	33	of	of	ADP
bibechana-58684	196	34	calculation	calculation	NOUN
bibechana-58684	196	35	,	,	PUNCT
bibechana-58684	196	36	these	these	DET
bibechana-58684	196	37	show	show	NOUN
bibechana-58684	196	38	uniform	uniform	ADJ
bibechana-58684	196	39	charge	charge	NOUN
bibechana-58684	196	40	distribution	distribution	NOUN
bibechana-58684	196	41	and	and	CCONJ
bibechana-58684	196	42	the	the	DET
bibechana-58684	196	43	probability	probability	NOUN
bibechana-58684	196	44	of	of	ADP
bibechana-58684	196	45	an	an	DET
bibechana-58684	196	46	electron	electron	NOUN
bibechana-58684	196	47	being	be	AUX
bibechana-58684	196	48	present	present	ADJ
bibechana-58684	196	49	at	at	ADP
bibechana-58684	196	50	the	the	DET
bibechana-58684	196	51	specific	specific	ADJ
bibechana-58684	196	52	location	location	NOUN
bibechana-58684	196	53	.	.	PUNCT
bibechana-58684	197	1	table	table	NOUN
bibechana-58684	197	2	1	1	NUM
bibechana-58684	197	3	:	:	PUNCT
bibechana-58684	197	4	global	global	ADJ
bibechana-58684	197	5	reactivity	reactivity	NOUN
bibechana-58684	197	6	descriptors	descriptor	NOUN
bibechana-58684	197	7	of	of	ADP
bibechana-58684	197	8	formaldehyde	formaldehyde	NOUN
bibechana-58684	197	9	,	,	PUNCT
bibechana-58684	197	10	acetone	acetone	NOUN
bibechana-58684	197	11	,	,	PUNCT
bibechana-58684	197	12	acetyl	acetyl	NOUN
bibechana-58684	197	13	chloride	chloride	NOUN
bibechana-58684	197	14	,	,	PUNCT
bibechana-58684	197	15	and	and	CCONJ
bibechana-58684	197	16	methyl	methyl	NOUN
bibechana-58684	197	17	acetate	acetate	NOUN
bibechana-58684	197	18	molecules	molecule	NOUN
bibechana-58684	197	19	in	in	ADP
bibechana-58684	197	20	neutral	neutral	ADJ
bibechana-58684	197	21	state	state	NOUN
bibechana-58684	197	22	.	.	PUNCT
bibechana-58684	198	1	property	property	NOUN
bibechana-58684	198	2	energy	energy	NOUN
bibechana-58684	198	3	(	(	PUNCT
bibechana-58684	198	4	ev	ev	NOUN
bibechana-58684	198	5	)	)	PUNCT
bibechana-58684	198	6	values	value	NOUN
bibechana-58684	198	7	of	of	ADP
bibechana-58684	198	8	different	different	ADJ
bibechana-58684	198	9	molecules	molecule	NOUN
bibechana-58684	198	10	formaldehyde	formaldehyde	NOUN
bibechana-58684	198	11	acetone	acetone	NOUN
bibechana-58684	198	12	acetyl	acetyl	NOUN
bibechana-58684	198	13	chloride	chloride	PROPN
bibechana-58684	198	14	methyl	methyl	PROPN
bibechana-58684	198	15	acetate	acetate	PROPN
bibechana-58684	198	16	global	global	ADJ
bibechana-58684	198	17	hardness	hardness	PROPN
bibechana-58684	198	18	(	(	PUNCT
bibechana-58684	198	19	η	η	NOUN
bibechana-58684	198	20	)	)	PUNCT
bibechana-58684	198	21	2.972165	2.972165	NUM
bibechana-58684	198	22	3.140605	3.140605	NUM
bibechana-58684	198	23	2.806855	2.806855	NUM
bibechana-58684	198	24	0.274002	0.274002	NUM
bibechana-58684	198	25	chemical	chemical	NOUN
bibechana-58684	198	26	potential	potential	NOUN
bibechana-58684	198	27	(	(	PUNCT
bibechana-58684	198	28	µ	µ	NOUN
bibechana-58684	198	29	)	)	PUNCT
bibechana-58684	198	30	-2.972165	-2.972165	NOUN
bibechana-58684	198	31	-3.14060	-3.14060	PROPN
bibechana-58684	198	32	-2.806855	-2.806855	NOUN
bibechana-58684	198	33	-0.274002	-0.274002	NOUN
bibechana-58684	198	34	electronegativity	electronegativity	NOUN
bibechana-58684	198	35	(	(	PUNCT
bibechana-58684	198	36	χ	χ	X
bibechana-58684	198	37	)	)	PUNCT
bibechana-58684	198	38	4.698725	4.698725	NUM
bibechana-58684	198	39	3.877755	3.877755	NUM
bibechana-58684	198	40	4.281435	4.281435	NUM
bibechana-58684	198	41	0.489788	0.489788	NUM
bibechana-58684	198	42	global	global	ADJ
bibechana-58684	198	43	electrophilicity	electrophilicity	NOUN
bibechana-58684	198	44	(	(	PUNCT
bibechana-58684	198	45	ω	ω	NOUN
bibechana-58684	198	46	)	)	PUNCT
bibechana-58684	198	47	1.486082	1.486082	NUM
bibechana-58684	198	48	1.570297	1.570297	NUM
bibechana-58684	198	49	1.403425	1.403425	NUM
bibechana-58684	198	50	0.137800	0.137800	NUM
bibechana-58684	198	51	chemical	chemical	NOUN
bibechana-58684	198	52	softness	softness	NOUN
bibechana-58684	198	53	(	(	PUNCT
bibechana-58684	198	54	s	s	NOUN
bibechana-58684	198	55	)	)	PUNCT
bibechana-58684	198	56	0.336455	0.336455	NUM
bibechana-58684	198	57	0.318409	0.318409	NUM
bibechana-58684	198	58	0.356270	0.356270	NUM
bibechana-58684	198	59	3.649608	3.649608	NUM
bibechana-58684	198	60	figure	figure	NOUN
bibechana-58684	198	61	11	11	NUM
bibechana-58684	198	62	:	:	PUNCT
bibechana-58684	198	63	(	(	PUNCT
bibechana-58684	198	64	a	a	X
bibechana-58684	198	65	)	)	PUNCT
bibechana-58684	198	66	esp	esp	ADJ
bibechana-58684	198	67	(	(	PUNCT
bibechana-58684	198	68	b	b	NOUN
bibechana-58684	198	69	)	)	PUNCT
bibechana-58684	198	70	mep	mep	PROPN
bibechana-58684	198	71	(	(	PUNCT
bibechana-58684	198	72	c	c	NOUN
bibechana-58684	198	73	)	)	PUNCT
bibechana-58684	198	74	ed	ed	NOUN
bibechana-58684	198	75	by	by	ADP
bibechana-58684	198	76	dft	dft	PROPN
bibechana-58684	198	77	for	for	ADP
bibechana-58684	198	78	formaldehyde	formaldehyde	NOUN
bibechana-58684	198	79	.	.	PUNCT
bibechana-58684	199	1	susmita	susmita	PROPN
bibechana-58684	199	2	limbu	limbu	PROPN
bibechana-58684	199	3	et	et	PROPN
bibechana-58684	199	4	al./	al./	ADV
bibechana-58684	199	5	bibechana	bibechana	PROPN
bibechana-58684	199	6	21	21	NUM
bibechana-58684	199	7	(	(	PUNCT
bibechana-58684	199	8	2024	2024	NUM
bibechana-58684	199	9	)	)	PUNCT
bibechana-58684	199	10	23	23	NUM
bibechana-58684	199	11	-	-	SYM
bibechana-58684	199	12	36	36	NUM
bibechana-58684	199	13	33	33	NUM
bibechana-58684	199	14	figure	figure	NOUN
bibechana-58684	199	15	12	12	NUM
bibechana-58684	199	16	:	:	PUNCT
bibechana-58684	199	17	(	(	PUNCT
bibechana-58684	199	18	a	a	X
bibechana-58684	199	19	)	)	PUNCT
bibechana-58684	199	20	esp	esp	ADJ
bibechana-58684	199	21	(	(	PUNCT
bibechana-58684	199	22	b	b	NOUN
bibechana-58684	199	23	)	)	PUNCT
bibechana-58684	199	24	mep	mep	PROPN
bibechana-58684	199	25	(	(	PUNCT
bibechana-58684	199	26	c	c	NOUN
bibechana-58684	199	27	)	)	PUNCT
bibechana-58684	199	28	ed	ed	NOUN
bibechana-58684	199	29	by	by	ADP
bibechana-58684	199	30	dft	dft	PROPN
bibechana-58684	199	31	for	for	ADP
bibechana-58684	199	32	acetone	acetone	NOUN
bibechana-58684	199	33	.	.	PUNCT
bibechana-58684	200	1	figure	figure	VERB
bibechana-58684	200	2	13	13	NUM
bibechana-58684	200	3	:	:	PUNCT
bibechana-58684	200	4	(	(	PUNCT
bibechana-58684	200	5	a	a	X
bibechana-58684	200	6	)	)	PUNCT
bibechana-58684	200	7	esp	esp	ADJ
bibechana-58684	200	8	(	(	PUNCT
bibechana-58684	200	9	b	b	NOUN
bibechana-58684	200	10	)	)	PUNCT
bibechana-58684	200	11	mep	mep	PROPN
bibechana-58684	200	12	(	(	PUNCT
bibechana-58684	200	13	c	c	NOUN
bibechana-58684	200	14	)	)	PUNCT
bibechana-58684	200	15	ed	ed	NOUN
bibechana-58684	200	16	by	by	ADP
bibechana-58684	200	17	dft	dft	PROPN
bibechana-58684	200	18	for	for	ADP
bibechana-58684	200	19	acetyl	acetyl	NOUN
bibechana-58684	200	20	chloride	chloride	NOUN
bibechana-58684	200	21	.	.	PUNCT
bibechana-58684	201	1	figure	figure	NOUN
bibechana-58684	201	2	14	14	NUM
bibechana-58684	201	3	:	:	PUNCT
bibechana-58684	201	4	(	(	PUNCT
bibechana-58684	201	5	a	a	X
bibechana-58684	201	6	)	)	PUNCT
bibechana-58684	201	7	esp	esp	ADJ
bibechana-58684	201	8	(	(	PUNCT
bibechana-58684	201	9	b	b	NOUN
bibechana-58684	201	10	)	)	PUNCT
bibechana-58684	201	11	mep	mep	PROPN
bibechana-58684	201	12	(	(	PUNCT
bibechana-58684	201	13	c	c	NOUN
bibechana-58684	201	14	)	)	PUNCT
bibechana-58684	201	15	ed	ed	NOUN
bibechana-58684	201	16	by	by	ADP
bibechana-58684	201	17	dft	dft	PROPN
bibechana-58684	201	18	for	for	ADP
bibechana-58684	201	19	methyl	methyl	NOUN
bibechana-58684	201	20	acetate	acetate	NOUN
bibechana-58684	201	21	.	.	PUNCT
bibechana-58684	202	1	3.6	3.6	NUM
bibechana-58684	202	2	density	density	NOUN
bibechana-58684	202	3	of	of	ADP
bibechana-58684	202	4	state	state	NOUN
bibechana-58684	202	5	(	(	PUNCT
bibechana-58684	202	6	dos	dos	PROPN
bibechana-58684	202	7	)	)	PUNCT
bibechana-58684	202	8	the	the	DET
bibechana-58684	202	9	consideration	consideration	NOUN
bibechana-58684	202	10	of	of	ADP
bibechana-58684	202	11	only	only	ADJ
bibechana-58684	202	12	homo	homo	NOUN
bibechana-58684	202	13	and	and	CCONJ
bibechana-58684	202	14	lumo	lumo	NOUN
bibechana-58684	202	15	may	may	AUX
bibechana-58684	202	16	not	not	PART
bibechana-58684	202	17	provide	provide	VERB
bibechana-58684	202	18	a	a	DET
bibechana-58684	202	19	realistic	realistic	ADJ
bibechana-58684	202	20	description	description	NOUN
bibechana-58684	202	21	of	of	ADP
bibechana-58684	202	22	the	the	DET
bibechana-58684	202	23	frontier	frontier	NOUN
bibechana-58684	202	24	orbitals	orbital	NOUN
bibechana-58684	202	25	,	,	PUNCT
bibechana-58684	202	26	it	it	PRON
bibechana-58684	202	27	is	be	AUX
bibechana-58684	202	28	because	because	SCONJ
bibechana-58684	202	29	of	of	ADP
bibechana-58684	202	30	the	the	DET
bibechana-58684	202	31	neighboring	neighboring	NOUN
bibechana-58684	202	32	orbitals	orbital	NOUN
bibechana-58684	202	33	may	may	AUX
bibechana-58684	202	34	show	show	VERB
bibechana-58684	202	35	quasi	quasi	ADJ
bibechana-58684	202	36	-	-	ADJ
bibechana-58684	202	37	degenerate	degenerate	ADJ
bibechana-58684	202	38	energy	energy	NOUN
bibechana-58684	202	39	levels	level	NOUN
bibechana-58684	202	40	in	in	ADP
bibechana-58684	202	41	the	the	DET
bibechana-58684	202	42	boundary	boundary	ADJ
bibechana-58684	202	43	regions	region	NOUN
bibechana-58684	202	44	[	[	X
bibechana-58684	202	45	31	31	NUM
bibechana-58684	202	46	,	,	PUNCT
bibechana-58684	202	47	32	32	NUM
bibechana-58684	202	48	]	]	PUNCT
bibechana-58684	202	49	.	.	PUNCT
bibechana-58684	203	1	for	for	ADP
bibechana-58684	203	2	this	this	DET
bibechana-58684	203	3	reason	reason	NOUN
bibechana-58684	203	4	dos	do	NOUN
bibechana-58684	203	5	has	have	AUX
bibechana-58684	203	6	been	be	AUX
bibechana-58684	203	7	calculated	calculate	VERB
bibechana-58684	203	8	using	use	VERB
bibechana-58684	203	9	gausssum	gausssum	PROPN
bibechana-58684	203	10	3.0.2	3.0.2	NUM
bibechana-58684	203	11	program	program	NOUN
bibechana-58684	203	12	.	.	PUNCT
bibechana-58684	204	1	the	the	DET
bibechana-58684	204	2	most	most	ADV
bibechana-58684	204	3	important	important	ADJ
bibechana-58684	204	4	application	application	NOUN
bibechana-58684	204	5	of	of	ADP
bibechana-58684	204	6	the	the	DET
bibechana-58684	204	7	dos	dos	NOUN
bibechana-58684	204	8	plot	plot	NOUN
bibechana-58684	204	9	is	be	AUX
bibechana-58684	204	10	to	to	PART
bibechana-58684	204	11	demonstrate	demonstrate	VERB
bibechana-58684	204	12	the	the	DET
bibechana-58684	204	13	mo	mo	PROPN
bibechana-58684	204	14	composition	composition	NOUN
bibechana-58684	204	15	and	and	CCONJ
bibechana-58684	204	16	their	their	PRON
bibechana-58684	204	17	contributions	contribution	NOUN
bibechana-58684	204	18	to	to	ADP
bibechana-58684	204	19	the	the	DET
bibechana-58684	204	20	chemical	chemical	NOUN
bibechana-58684	204	21	bonding	bonding	NOUN
bibechana-58684	204	22	through	through	ADP
bibechana-58684	204	23	positive	positive	ADJ
bibechana-58684	204	24	and	and	CCONJ
bibechana-58684	204	25	negative	negative	ADJ
bibechana-58684	204	26	charges	charge	NOUN
bibechana-58684	204	27	[	[	X
bibechana-58684	204	28	33	33	NUM
bibechana-58684	204	29	]	]	PUNCT
bibechana-58684	204	30	.	.	PUNCT
bibechana-58684	205	1	the	the	DET
bibechana-58684	205	2	plot	plot	NOUN
bibechana-58684	205	3	reveals	reveal	VERB
bibechana-58684	205	4	to	to	PART
bibechana-58684	205	5	determine	determine	VERB
bibechana-58684	205	6	whether	whether	SCONJ
bibechana-58684	205	7	the	the	DET
bibechana-58684	205	8	interaction	interaction	NOUN
bibechana-58684	205	9	between	between	ADP
bibechana-58684	205	10	two	two	NUM
bibechana-58684	205	11	orbitals	orbital	NOUN
bibechana-58684	205	12	is	be	AUX
bibechana-58684	205	13	of	of	ADP
bibechana-58684	205	14	a	a	DET
bibechana-58684	205	15	bonding	bonding	NOUN
bibechana-58684	205	16	or	or	CCONJ
bibechana-58684	205	17	anti	anti	ADJ
bibechana-58684	205	18	-	-	ADJ
bibechana-58684	205	19	bonding	bonding	ADJ
bibechana-58684	205	20	nature	nature	NOUN
bibechana-58684	205	21	.	.	PUNCT
bibechana-58684	206	1	when	when	SCONJ
bibechana-58684	206	2	the	the	DET
bibechana-58684	206	3	dos	do	NOUN
bibechana-58684	206	4	exhibits	exhibit	VERB
bibechana-58684	206	5	a	a	DET
bibechana-58684	206	6	high	high	ADJ
bibechana-58684	206	7	intensity	intensity	NOUN
bibechana-58684	206	8	at	at	ADP
bibechana-58684	206	9	specific	specific	ADJ
bibechana-58684	206	10	energy	energy	NOUN
bibechana-58684	206	11	levels	level	NOUN
bibechana-58684	206	12	,	,	PUNCT
bibechana-58684	206	13	it	it	PRON
bibechana-58684	206	14	signifies	signify	VERB
bibechana-58684	206	15	the	the	DET
bibechana-58684	206	16	presence	presence	NOUN
bibechana-58684	206	17	of	of	ADP
bibechana-58684	206	18	numerous	numerous	ADJ
bibechana-58684	206	19	available	available	ADJ
bibechana-58684	206	20	states	state	NOUN
bibechana-58684	206	21	for	for	ADP
bibechana-58684	206	22	occupation	occupation	NOUN
bibechana-58684	206	23	.	.	PUNCT
bibechana-58684	207	1	conversely	conversely	ADV
bibechana-58684	207	2	,	,	PUNCT
bibechana-58684	207	3	a	a	DET
bibechana-58684	207	4	zero	zero	NUM
bibechana-58684	207	5	intensity	intensity	NOUN
bibechana-58684	207	6	indicates	indicate	VERB
bibechana-58684	207	7	the	the	DET
bibechana-58684	207	8	absence	absence	NOUN
bibechana-58684	207	9	of	of	ADP
bibechana-58684	207	10	available	available	ADJ
bibechana-58684	207	11	states	state	NOUN
bibechana-58684	207	12	,	,	PUNCT
bibechana-58684	207	13	while	while	SCONJ
bibechana-58684	207	14	a	a	DET
bibechana-58684	207	15	negative	negative	ADJ
bibechana-58684	207	16	intensity	intensity	NOUN
bibechana-58684	207	17	signifies	signify	VERB
bibechana-58684	207	18	an	an	DET
bibechana-58684	207	19	anti	anti	ADJ
bibechana-58684	207	20	-	-	ADJ
bibechana-58684	207	21	bonding	bonding	ADJ
bibechana-58684	207	22	interaction	interaction	NOUN
bibechana-58684	208	1	[	[	X
bibechana-58684	208	2	34	34	NUM
bibechana-58684	208	3	]	]	PUNCT
bibechana-58684	208	4	.	.	PUNCT
bibechana-58684	209	1	in	in	ADP
bibechana-58684	209	2	addition	addition	NOUN
bibechana-58684	209	3	to	to	ADP
bibechana-58684	209	4	this	this	PRON
bibechana-58684	209	5	,	,	PUNCT
bibechana-58684	209	6	he	he	PRON
bibechana-58684	209	7	energy	energy	NOUN
bibechana-58684	209	8	values	value	NOUN
bibechana-58684	209	9	presented	present	VERB
bibechana-58684	209	10	in	in	ADP
bibechana-58684	209	11	the	the	DET
bibechana-58684	209	12	homo	homo	NOUN
bibechana-58684	209	13	-	-	PUNCT
bibechana-58684	209	14	lumo	lumo	NOUN
bibechana-58684	209	15	analysis	analysis	NOUN
bibechana-58684	209	16	also	also	ADV
bibechana-58684	209	17	align	align	VERB
bibechana-58684	209	18	well	well	ADV
bibechana-58684	209	19	with	with	ADP
bibechana-58684	209	20	the	the	DET
bibechana-58684	209	21	energy	energy	NOUN
bibechana-58684	209	22	gap	gap	NOUN
bibechana-58684	209	23	depicted	depict	VERB
bibechana-58684	209	24	in	in	ADP
bibechana-58684	209	25	the	the	DET
bibechana-58684	209	26	dos	do	NOUN
bibechana-58684	209	27	spectrum	spectrum	NOUN
bibechana-58684	209	28	.	.	PUNCT
bibechana-58684	210	1	figure	figure	NOUN
bibechana-58684	210	2	15	15	NUM
bibechana-58684	210	3	represents	represent	VERB
bibechana-58684	210	4	the	the	DET
bibechana-58684	210	5	dos	do	NOUN
bibechana-58684	210	6	plot	plot	NOUN
bibechana-58684	210	7	for	for	ADP
bibechana-58684	210	8	highest	high	ADJ
bibechana-58684	210	9	and	and	CCONJ
bibechana-58684	210	10	lowest	low	ADJ
bibechana-58684	210	11	energy	energy	NOUN
bibechana-58684	210	12	gap	gap	NOUN
bibechana-58684	210	13	of	of	ADP
bibechana-58684	210	14	the	the	DET
bibechana-58684	210	15	formaldehyde	formaldehyde	NOUN
bibechana-58684	210	16	and	and	CCONJ
bibechana-58684	210	17	its	its	PRON
bibechana-58684	210	18	derivatives	derivative	NOUN
bibechana-58684	210	19	in	in	ADP
bibechana-58684	210	20	the	the	DET
bibechana-58684	210	21	energy	energy	NOUN
bibechana-58684	210	22	range	range	NOUN
bibechana-58684	210	23	from	from	ADP
bibechana-58684	210	24	–	–	PUNCT
bibechana-58684	210	25	20	20	NUM
bibechana-58684	210	26	ev	ev	NOUN
bibechana-58684	210	27	to	to	ADP
bibechana-58684	210	28	0	0	NUM
bibechana-58684	210	29	ev	ev	ADP
bibechana-58684	210	30	and	and	CCONJ
bibechana-58684	210	31	with	with	ADP
bibechana-58684	210	32	a	a	DET
bibechana-58684	210	33	full	full	ADJ
bibechana-58684	210	34	width	width	NOUN
bibechana-58684	210	35	at	at	ADP
bibechana-58684	210	36	half	half	ADJ
bibechana-58684	210	37	maximum	maximum	ADJ
bibechana-58684	210	38	(	(	PUNCT
bibechana-58684	210	39	fwhm	fwhm	NOUN
bibechana-58684	210	40	)	)	PUNCT
bibechana-58684	210	41	of	of	ADP
bibechana-58684	210	42	0.3	0.3	NUM
bibechana-58684	210	43	ev	ev	NOUN
bibechana-58684	210	44	.	.	PROPN
bibechana-58684	211	1	in	in	ADP
bibechana-58684	211	2	figure	figure	NOUN
bibechana-58684	211	3	15(a	15(a	NUM
bibechana-58684	211	4	)	)	PUNCT
bibechana-58684	211	5	,	,	PUNCT
bibechana-58684	211	6	the	the	DET
bibechana-58684	211	7	energy	energy	NOUN
bibechana-58684	211	8	gap	gap	NOUN
bibechana-58684	211	9	from	from	ADP
bibechana-58684	211	10	dos	do	NOUN
bibechana-58684	211	11	spectrum	spectrum	NOUN
bibechana-58684	211	12	(	(	PUNCT
bibechana-58684	211	13	i.e.	i.e.	X
bibechana-58684	211	14	5.9176	5.9176	NUM
bibechana-58684	211	15	ev	ev	NOUN
bibechana-58684	211	16	)	)	PUNCT
bibechana-58684	211	17	is	be	AUX
bibechana-58684	211	18	lower	low	ADJ
bibechana-58684	211	19	than	than	ADP
bibechana-58684	211	20	5.9443	5.9443	NUM
bibechana-58684	211	21	ev	ev	NOUN
bibechana-58684	211	22	for	for	ADP
bibechana-58684	211	23	fmo	fmo	NOUN
bibechana-58684	211	24	of	of	ADP
bibechana-58684	211	25	formaldehyde	formaldehyde	NOUN
bibechana-58684	211	26	and	and	CCONJ
bibechana-58684	211	27	it	it	PRON
bibechana-58684	211	28	means	mean	VERB
bibechana-58684	211	29	that	that	SCONJ
bibechana-58684	211	30	there	there	PRON
bibechana-58684	211	31	are	be	VERB
bibechana-58684	211	32	only	only	ADV
bibechana-58684	211	33	(	(	PUNCT
bibechana-58684	211	34	5.9176	5.9176	PROPN
bibechana-58684	211	35	ev	ev	NOUN
bibechana-58684	211	36	)	)	PUNCT
bibechana-58684	211	37	states	state	NOUN
bibechana-58684	211	38	available	available	ADJ
bibechana-58684	211	39	for	for	ADP
bibechana-58684	211	40	susmita	susmita	PROPN
bibechana-58684	211	41	limbu	limbu	PROPN
bibechana-58684	211	42	et	et	PROPN
bibechana-58684	212	1	al./	al./	ADV
bibechana-58684	212	2	bibechana	bibechana	PROPN
bibechana-58684	212	3	21	21	NUM
bibechana-58684	212	4	(	(	PUNCT
bibechana-58684	212	5	2024	2024	NUM
bibechana-58684	212	6	)	)	PUNCT
bibechana-58684	212	7	23	23	NUM
bibechana-58684	212	8	-	-	SYM
bibechana-58684	212	9	36	36	NUM
bibechana-58684	212	10	34	34	NUM
bibechana-58684	212	11	occupation	occupation	NOUN
bibechana-58684	212	12	.	.	PUNCT
bibechana-58684	213	1	figure	figure	NOUN
bibechana-58684	213	2	15(b	15(b	NUM
bibechana-58684	213	3	)	)	PUNCT
bibechana-58684	213	4	shows	show	VERB
bibechana-58684	213	5	that	that	SCONJ
bibechana-58684	213	6	acetone	acetone	NOUN
bibechana-58684	213	7	has	have	VERB
bibechana-58684	213	8	6.2825	6.2825	NUM
bibechana-58684	213	9	ev	ev	ADJ
bibechana-58684	213	10	number	number	NOUN
bibechana-58684	213	11	of	of	ADP
bibechana-58684	213	12	electron	electron	NOUN
bibechana-58684	213	13	state	state	NOUN
bibechana-58684	213	14	per	per	ADP
bibechana-58684	213	15	unit	unit	NOUN
bibechana-58684	213	16	volume	volume	NOUN
bibechana-58684	213	17	per	per	ADP
bibechana-58684	213	18	unit	unit	NOUN
bibechana-58684	213	19	energy	energy	NOUN
bibechana-58684	213	20	which	which	PRON
bibechana-58684	213	21	is	be	AUX
bibechana-58684	213	22	very	very	ADV
bibechana-58684	213	23	much	much	ADV
bibechana-58684	213	24	close	close	ADJ
bibechana-58684	213	25	to	to	ADP
bibechana-58684	213	26	energy	energy	NOUN
bibechana-58684	213	27	gap	gap	NOUN
bibechana-58684	213	28	(	(	PUNCT
bibechana-58684	213	29	6.2812	6.2812	NUM
bibechana-58684	213	30	ev	ev	NOUN
bibechana-58684	213	31	)	)	PUNCT
bibechana-58684	213	32	obtained	obtain	VERB
bibechana-58684	213	33	from	from	ADP
bibechana-58684	213	34	fmo	fmo	NOUN
bibechana-58684	213	35	’s	’s	NOUN
bibechana-58684	213	36	of	of	ADP
bibechana-58684	213	37	acetone	acetone	NOUN
bibechana-58684	213	38	.	.	PUNCT
bibechana-58684	214	1	similarly	similarly	ADV
bibechana-58684	214	2	,	,	PUNCT
bibechana-58684	214	3	figure	figure	VERB
bibechana-58684	214	4	15(c	15(c	NUM
bibechana-58684	214	5	)	)	PUNCT
bibechana-58684	214	6	is	be	AUX
bibechana-58684	214	7	the	the	DET
bibechana-58684	214	8	dos	do	NOUN
bibechana-58684	214	9	for	for	ADP
bibechana-58684	214	10	acetyl	acetyl	NOUN
bibechana-58684	214	11	chloride	chloride	NOUN
bibechana-58684	214	12	having	have	VERB
bibechana-58684	214	13	5.6233	5.6233	NUM
bibechana-58684	214	14	ev	ev	ADP
bibechana-58684	214	15	unit	unit	NOUN
bibechana-58684	214	16	energy	energy	NOUN
bibechana-58684	214	17	per	per	ADP
bibechana-58684	214	18	unit	unit	NOUN
bibechana-58684	214	19	volume	volume	NOUN
bibechana-58684	214	20	which	which	PRON
bibechana-58684	214	21	is	be	AUX
bibechana-58684	214	22	a	a	DET
bibechana-58684	214	23	little	little	ADV
bibechana-58684	214	24	higher	high	ADJ
bibechana-58684	214	25	than	than	ADP
bibechana-58684	214	26	energy	energy	NOUN
bibechana-58684	214	27	gap	gap	NOUN
bibechana-58684	214	28	(	(	PUNCT
bibechana-58684	214	29	5.6137	5.6137	NUM
bibechana-58684	214	30	ev	ev	NOUN
bibechana-58684	214	31	)	)	PUNCT
bibechana-58684	214	32	obtained	obtain	VERB
bibechana-58684	214	33	from	from	ADP
bibechana-58684	214	34	fmo	fmo	NOUN
bibechana-58684	214	35	’s	’s	NOUN
bibechana-58684	214	36	of	of	ADP
bibechana-58684	214	37	acetyl	acetyl	NOUN
bibechana-58684	214	38	chloride	chloride	NOUN
bibechana-58684	214	39	.	.	PUNCT
bibechana-58684	215	1	in	in	ADP
bibechana-58684	215	2	figure	figure	NOUN
bibechana-58684	215	3	15(d	15(d	NUM
bibechana-58684	215	4	)	)	PUNCT
bibechana-58684	215	5	,	,	PUNCT
bibechana-58684	215	6	it	it	PRON
bibechana-58684	215	7	is	be	AUX
bibechana-58684	215	8	found	find	VERB
bibechana-58684	215	9	that	that	SCONJ
bibechana-58684	215	10	dos	do	VERB
bibechana-58684	215	11	for	for	ADP
bibechana-58684	215	12	methyl	methyl	NOUN
bibechana-58684	215	13	acetate	acetate	NOUN
bibechana-58684	215	14	having	have	VERB
bibechana-58684	215	15	7.1838	7.1838	NUM
bibechana-58684	215	16	ev	ev	ADP
bibechana-58684	215	17	unit	unit	NOUN
bibechana-58684	215	18	energy	energy	NOUN
bibechana-58684	215	19	per	per	ADP
bibechana-58684	215	20	unit	unit	NOUN
bibechana-58684	215	21	volume	volume	NOUN
bibechana-58684	215	22	which	which	PRON
bibechana-58684	215	23	is	be	AUX
bibechana-58684	215	24	less	less	ADJ
bibechana-58684	215	25	than	than	ADP
bibechana-58684	215	26	the	the	DET
bibechana-58684	215	27	energy	energy	NOUN
bibechana-58684	215	28	gap	gap	NOUN
bibechana-58684	215	29	obtained	obtain	VERB
bibechana-58684	215	30	(	(	PUNCT
bibechana-58684	215	31	7.4222	7.4222	NUM
bibechana-58684	215	32	ev	ev	NOUN
bibechana-58684	215	33	)	)	PUNCT
bibechana-58684	215	34	from	from	ADP
bibechana-58684	215	35	fmo	fmo	NOUN
bibechana-58684	215	36	’s	’s	NOUN
bibechana-58684	215	37	of	of	ADP
bibechana-58684	215	38	methyl	methyl	NOUN
bibechana-58684	215	39	acetate	acetate	NOUN
bibechana-58684	215	40	.	.	PUNCT
bibechana-58684	216	1	the	the	DET
bibechana-58684	216	2	energy	energy	NOUN
bibechana-58684	216	3	values	value	NOUN
bibechana-58684	216	4	presented	present	VERB
bibechana-58684	216	5	in	in	ADP
bibechana-58684	216	6	the	the	DET
bibechana-58684	216	7	homo	homo	NOUN
bibechana-58684	216	8	-	-	PUNCT
bibechana-58684	216	9	lumo	lumo	NOUN
bibechana-58684	216	10	analysis	analysis	NOUN
bibechana-58684	216	11	are	be	AUX
bibechana-58684	216	12	well	well	ADV
bibechana-58684	216	13	coordinated	coordinated	ADJ
bibechana-58684	216	14	with	with	ADP
bibechana-58684	216	15	the	the	DET
bibechana-58684	216	16	energy	energy	NOUN
bibechana-58684	216	17	gap	gap	NOUN
bibechana-58684	216	18	depicted	depict	VERB
bibechana-58684	216	19	in	in	ADP
bibechana-58684	216	20	the	the	DET
bibechana-58684	216	21	dos	do	NOUN
bibechana-58684	216	22	spectrum	spectrum	NOUN
bibechana-58684	216	23	.	.	PUNCT
bibechana-58684	217	1	dos	do	NOUN
bibechana-58684	217	2	spectrum	spectrum	VERB
bibechana-58684	217	3	for	for	ADP
bibechana-58684	217	4	homo	homo	NOUN
bibechana-58684	217	5	and	and	CCONJ
bibechana-58684	217	6	lumo	lumo	NOUN
bibechana-58684	217	7	in	in	ADP
bibechana-58684	217	8	figure	figure	NOUN
bibechana-58684	217	9	15	15	NUM
bibechana-58684	217	10	for	for	ADP
bibechana-58684	217	11	formaldehyde	formaldehyde	NOUN
bibechana-58684	217	12	and	and	CCONJ
bibechana-58684	217	13	its	its	PRON
bibechana-58684	217	14	substitutions	substitution	NOUN
bibechana-58684	217	15	shows	show	VERB
bibechana-58684	217	16	exact	exact	ADJ
bibechana-58684	217	17	stability	stability	NOUN
bibechana-58684	217	18	of	of	ADP
bibechana-58684	217	19	given	give	VERB
bibechana-58684	217	20	compounds	compound	NOUN
bibechana-58684	217	21	and	and	CCONJ
bibechana-58684	217	22	found	find	VERB
bibechana-58684	217	23	that	that	SCONJ
bibechana-58684	217	24	methyl	methyl	NOUN
bibechana-58684	217	25	acetate	acetate	NOUN
bibechana-58684	217	26	is	be	AUX
bibechana-58684	217	27	most	most	ADV
bibechana-58684	217	28	stable	stable	ADJ
bibechana-58684	217	29	due	due	ADP
bibechana-58684	217	30	to	to	ADP
bibechana-58684	217	31	o	o	NOUN
bibechana-58684	217	32	–	–	PUNCT
bibechana-58684	217	33	c	c	NOUN
bibechana-58684	217	34	=	=	SYM
bibechana-58684	217	35	o	o	PROPN
bibechana-58684	217	36	group	group	NOUN
bibechana-58684	217	37	present	present	ADJ
bibechana-58684	217	38	in	in	ADP
bibechana-58684	217	39	it	it	PRON
bibechana-58684	217	40	.	.	PUNCT
bibechana-58684	218	1	figure	figure	VERB
bibechana-58684	218	2	15	15	NUM
bibechana-58684	218	3	:	:	PUNCT
bibechana-58684	218	4	dos	do	VERB
bibechana-58684	218	5	spectrum	spectrum	NOUN
bibechana-58684	218	6	of	of	ADP
bibechana-58684	218	7	(	(	PUNCT
bibechana-58684	218	8	a	a	PRON
bibechana-58684	218	9	)	)	PUNCT
bibechana-58684	218	10	formaldehyde	formaldehyde	NOUN
bibechana-58684	218	11	(	(	PUNCT
bibechana-58684	218	12	b	b	NOUN
bibechana-58684	218	13	)	)	PUNCT
bibechana-58684	218	14	acetone	acetone	NOUN
bibechana-58684	218	15	(	(	PUNCT
bibechana-58684	218	16	c	c	NOUN
bibechana-58684	218	17	)	)	PUNCT
bibechana-58684	218	18	acetyl	acetyl	NOUN
bibechana-58684	218	19	chloride	chloride	NOUN
bibechana-58684	218	20	(	(	PUNCT
bibechana-58684	218	21	d	d	NOUN
bibechana-58684	218	22	)	)	PUNCT
bibechana-58684	218	23	methyl	methyl	NOUN
bibechana-58684	218	24	acetate	acetate	NOUN
bibechana-58684	218	25	at	at	ADP
bibechana-58684	218	26	b3lyp	b3lyp	PROPN
bibechana-58684	218	27	with	with	ADP
bibechana-58684	218	28	basis	basis	NOUN
bibechana-58684	218	29	set	set	VERB
bibechana-58684	218	30	6	6	NUM
bibechana-58684	218	31	-	-	SYM
bibechana-58684	218	32	311+g(d	311+g(d	NUM
bibechana-58684	218	33	′	′	NOUN
bibechana-58684	218	34	,	,	PUNCT
bibechana-58684	218	35	p	p	NOUN
bibechana-58684	218	36	′	′	NOUN
bibechana-58684	218	37	)	)	PUNCT
bibechana-58684	218	38	.	.	PUNCT
bibechana-58684	219	1	4	4	NUM
bibechana-58684	219	2	conclusion	conclusion	NOUN
bibechana-58684	219	3	this	this	DET
bibechana-58684	219	4	study	study	NOUN
bibechana-58684	219	5	conducted	conduct	VERB
bibechana-58684	219	6	an	an	DET
bibechana-58684	219	7	in	in	ADP
bibechana-58684	219	8	-	-	PUNCT
bibechana-58684	219	9	depth	depth	NOUN
bibechana-58684	219	10	analysis	analysis	NOUN
bibechana-58684	219	11	of	of	ADP
bibechana-58684	219	12	the	the	DET
bibechana-58684	219	13	molecular	molecular	ADJ
bibechana-58684	219	14	properties	property	NOUN
bibechana-58684	219	15	of	of	ADP
bibechana-58684	219	16	formaldehyde	formaldehyde	NOUN
bibechana-58684	219	17	,	,	PUNCT
bibechana-58684	219	18	acetone	acetone	NOUN
bibechana-58684	219	19	,	,	PUNCT
bibechana-58684	219	20	acetyl	acetyl	NOUN
bibechana-58684	219	21	chloride	chloride	NOUN
bibechana-58684	219	22	,	,	PUNCT
bibechana-58684	219	23	and	and	CCONJ
bibechana-58684	219	24	methyl	methyl	NOUN
bibechana-58684	219	25	acetate	acetate	NOUN
bibechana-58684	219	26	using	use	VERB
bibechana-58684	219	27	various	various	ADJ
bibechana-58684	219	28	computational	computational	ADJ
bibechana-58684	219	29	methods	method	NOUN
bibechana-58684	219	30	.	.	PUNCT
bibechana-58684	220	1	gaussian	gaussian	ADJ
bibechana-58684	220	2	calculations	calculation	NOUN
bibechana-58684	220	3	were	be	AUX
bibechana-58684	220	4	conducted	conduct	VERB
bibechana-58684	220	5	using	use	VERB
bibechana-58684	220	6	the	the	DET
bibechana-58684	220	7	dft	dft	PROPN
bibechana-58684	220	8	method	method	NOUN
bibechana-58684	220	9	with	with	ADP
bibechana-58684	220	10	the	the	DET
bibechana-58684	220	11	6	6	NUM
bibechana-58684	220	12	-	-	SYM
bibechana-58684	220	13	311+g(d	311+g(d	NUM
bibechana-58684	220	14	′	′	NOUN
bibechana-58684	220	15	,	,	PUNCT
bibechana-58684	220	16	p	p	NOUN
bibechana-58684	220	17	′	′	NOUN
bibechana-58684	220	18	)	)	PUNCT
bibechana-58684	220	19	basis	basis	NOUN
bibechana-58684	220	20	set	set	VERB
bibechana-58684	220	21	in	in	ADP
bibechana-58684	220	22	which	which	PRON
bibechana-58684	220	23	the	the	DET
bibechana-58684	220	24	optimization	optimization	NOUN
bibechana-58684	220	25	process	process	NOUN
bibechana-58684	220	26	successfully	successfully	ADV
bibechana-58684	220	27	minimized	minimize	VERB
bibechana-58684	220	28	the	the	DET
bibechana-58684	220	29	energy	energy	NOUN
bibechana-58684	220	30	for	for	ADP
bibechana-58684	220	31	each	each	DET
bibechana-58684	220	32	molecule	molecule	NOUN
bibechana-58684	220	33	.	.	PUNCT
bibechana-58684	221	1	infrared	infrared	PROPN
bibechana-58684	221	2	(	(	PUNCT
bibechana-58684	221	3	ir	ir	NOUN
bibechana-58684	221	4	)	)	PUNCT
bibechana-58684	221	5	spectroscopy	spectroscopy	NOUN
bibechana-58684	221	6	analyzed	analyze	VERB
bibechana-58684	221	7	the	the	DET
bibechana-58684	221	8	vibrational	vibrational	ADJ
bibechana-58684	221	9	modes	mode	NOUN
bibechana-58684	221	10	of	of	ADP
bibechana-58684	221	11	the	the	DET
bibechana-58684	221	12	molecules	molecule	NOUN
bibechana-58684	221	13	in	in	ADP
bibechana-58684	221	14	which	which	PRON
bibechana-58684	221	15	specific	specific	ADJ
bibechana-58684	221	16	vibrational	vibrational	ADJ
bibechana-58684	221	17	frequencies	frequency	NOUN
bibechana-58684	221	18	corresponding	correspond	VERB
bibechana-58684	221	19	to	to	ADP
bibechana-58684	221	20	c	c	NOUN
bibechana-58684	221	21	-	-	PUNCT
bibechana-58684	221	22	h	h	NOUN
bibechana-58684	221	23	,	,	PUNCT
bibechana-58684	221	24	c	c	PROPN
bibechana-58684	221	25	=	=	SYM
bibechana-58684	221	26	o	o	NOUN
bibechana-58684	221	27	,	,	PUNCT
bibechana-58684	221	28	c	c	NOUN
bibechana-58684	221	29	-	-	PUNCT
bibechana-58684	221	30	o	o	NOUN
bibechana-58684	221	31	-	-	NOUN
bibechana-58684	221	32	c	c	NOUN
bibechana-58684	221	33	,	,	PUNCT
bibechana-58684	221	34	and	and	CCONJ
bibechana-58684	221	35	c	c	X
bibechana-58684	221	36	-	-	PUNCT
bibechana-58684	221	37	cl	cl	NOUN
bibechana-58684	221	38	bonds	bond	NOUN
bibechana-58684	221	39	were	be	AUX
bibechana-58684	221	40	identified	identify	VERB
bibechana-58684	221	41	.	.	PUNCT
bibechana-58684	222	1	thermodynamic	thermodynamic	ADJ
bibechana-58684	222	2	parameters	parameter	NOUN
bibechana-58684	222	3	such	such	ADJ
bibechana-58684	222	4	as	as	ADP
bibechana-58684	222	5	entropy	entropy	NOUN
bibechana-58684	222	6	,	,	PUNCT
bibechana-58684	222	7	enthalpy	enthalpy	NOUN
bibechana-58684	222	8	,	,	PUNCT
bibechana-58684	222	9	gibbs	gibbs	PROPN
bibechana-58684	222	10	free	free	ADJ
bibechana-58684	222	11	energy	energy	NOUN
bibechana-58684	222	12	,	,	PUNCT
bibechana-58684	222	13	internal	internal	ADJ
bibechana-58684	222	14	energy	energy	NOUN
bibechana-58684	222	15	,	,	PUNCT
bibechana-58684	222	16	heat	heat	NOUN
bibechana-58684	222	17	capacity	capacity	NOUN
bibechana-58684	222	18	at	at	ADP
bibechana-58684	222	19	constant	constant	ADJ
bibechana-58684	222	20	volume	volume	NOUN
bibechana-58684	222	21	,	,	PUNCT
bibechana-58684	222	22	and	and	CCONJ
bibechana-58684	222	23	heat	heat	NOUN
bibechana-58684	222	24	capacity	capacity	NOUN
bibechana-58684	222	25	at	at	ADP
bibechana-58684	222	26	constant	constant	ADJ
bibechana-58684	222	27	pressure	pressure	NOUN
bibechana-58684	222	28	were	be	AUX
bibechana-58684	222	29	computed	compute	VERB
bibechana-58684	222	30	and	and	CCONJ
bibechana-58684	222	31	the	the	DET
bibechana-58684	222	32	data	data	NOUN
bibechana-58684	222	33	showed	show	VERB
bibechana-58684	222	34	how	how	SCONJ
bibechana-58684	222	35	these	these	DET
bibechana-58684	222	36	parameters	parameter	NOUN
bibechana-58684	222	37	varied	varied	ADJ
bibechana-58684	222	38	with	with	ADP
bibechana-58684	222	39	temperature	temperature	NOUN
bibechana-58684	222	40	and	and	CCONJ
bibechana-58684	222	41	provided	provide	VERB
bibechana-58684	222	42	insights	insight	NOUN
bibechana-58684	222	43	into	into	ADP
bibechana-58684	222	44	the	the	DET
bibechana-58684	222	45	thermodynamic	thermodynamic	ADJ
bibechana-58684	222	46	behavior	behavior	NOUN
bibechana-58684	222	47	of	of	ADP
bibechana-58684	222	48	the	the	DET
bibechana-58684	222	49	molecules	molecule	NOUN
bibechana-58684	222	50	.	.	PUNCT
bibechana-58684	223	1	frontier	frontier	NOUN
bibechana-58684	223	2	molecular	molecular	ADJ
bibechana-58684	223	3	orbitals	orbital	NOUN
bibechana-58684	223	4	(	(	PUNCT
bibechana-58684	223	5	homo	homo	NOUN
bibechana-58684	223	6	and	and	CCONJ
bibechana-58684	223	7	lumo	lumo	NOUN
bibechana-58684	223	8	)	)	PUNCT
bibechana-58684	223	9	were	be	AUX
bibechana-58684	223	10	analyzed	analyze	VERB
bibechana-58684	223	11	to	to	PART
bibechana-58684	223	12	understand	understand	VERB
bibechana-58684	223	13	the	the	DET
bibechana-58684	223	14	electronic	electronic	ADJ
bibechana-58684	223	15	structure	structure	NOUN
bibechana-58684	223	16	and	and	CCONJ
bibechana-58684	223	17	reactivity	reactivity	NOUN
bibechana-58684	223	18	of	of	ADP
bibechana-58684	223	19	the	the	DET
bibechana-58684	223	20	molecules	molecule	NOUN
bibechana-58684	223	21	.	.	PUNCT
bibechana-58684	224	1	the	the	DET
bibechana-58684	224	2	energy	energy	NOUN
bibechana-58684	224	3	gap	gap	NOUN
bibechana-58684	224	4	between	between	ADP
bibechana-58684	224	5	homo	homo	NOUN
bibechana-58684	224	6	and	and	CCONJ
bibechana-58684	224	7	lumo	lumo	NOUN
bibechana-58684	224	8	was	be	AUX
bibechana-58684	224	9	used	use	VERB
bibechana-58684	224	10	as	as	ADP
bibechana-58684	224	11	an	an	DET
bibechana-58684	224	12	indicator	indicator	NOUN
bibechana-58684	224	13	of	of	ADP
bibechana-58684	224	14	molecular	molecular	ADJ
bibechana-58684	224	15	stability	stability	NOUN
bibechana-58684	224	16	.	.	PUNCT
bibechana-58684	225	1	methyl	methyl	PROPN
bibechana-58684	225	2	acetate	acetate	PROPN
bibechana-58684	225	3	was	be	AUX
bibechana-58684	225	4	found	find	VERB
bibechana-58684	225	5	to	to	PART
bibechana-58684	225	6	be	be	AUX
bibechana-58684	225	7	the	the	DET
bibechana-58684	225	8	most	most	ADV
bibechana-58684	225	9	stable	stable	ADJ
bibechana-58684	225	10	molecule	molecule	NOUN
bibechana-58684	225	11	due	due	ADP
bibechana-58684	225	12	to	to	ADP
bibechana-58684	225	13	its	its	PRON
bibechana-58684	225	14	higher	high	ADJ
bibechana-58684	225	15	homolumo	homolumo	ADJ
bibechana-58684	225	16	energy	energy	NOUN
bibechana-58684	225	17	gap	gap	NOUN
bibechana-58684	225	18	.	.	PUNCT
bibechana-58684	226	1	chemical	chemical	ADJ
bibechana-58684	226	2	reactivity	reactivity	NOUN
bibechana-58684	226	3	descriptors	descriptor	NOUN
bibechana-58684	226	4	,	,	PUNCT
bibechana-58684	226	5	including	include	VERB
bibechana-58684	226	6	ionization	ionization	NOUN
bibechana-58684	226	7	potential	potential	NOUN
bibechana-58684	226	8	,	,	PUNCT
bibechana-58684	226	9	electron	electron	NOUN
bibechana-58684	226	10	affinity	affinity	NOUN
bibechana-58684	226	11	,	,	PUNCT
bibechana-58684	226	12	chemical	chemical	NOUN
bibechana-58684	226	13	hardness	hardness	NOUN
bibechana-58684	226	14	,	,	PUNCT
bibechana-58684	226	15	chemical	chemical	NOUN
bibechana-58684	226	16	potential	potential	NOUN
bibechana-58684	226	17	,	,	PUNCT
bibechana-58684	226	18	electronegativity	electronegativity	NOUN
bibechana-58684	226	19	,	,	PUNCT
bibechana-58684	226	20	electrophilicity	electrophilicity	NOUN
bibechana-58684	226	21	index	index	NOUN
bibechana-58684	226	22	,	,	PUNCT
bibechana-58684	226	23	and	and	CCONJ
bibechana-58684	226	24	chemical	chemical	NOUN
bibechana-58684	226	25	softness	softness	NOUN
bibechana-58684	226	26	,	,	PUNCT
bibechana-58684	226	27	were	be	AUX
bibechana-58684	226	28	calculated	calculate	VERB
bibechana-58684	226	29	to	to	PART
bibechana-58684	226	30	assess	assess	VERB
bibechana-58684	226	31	the	the	DET
bibechana-58684	226	32	reactivity	reactivity	NOUN
bibechana-58684	226	33	of	of	ADP
bibechana-58684	226	34	the	the	DET
bibechana-58684	226	35	molecules	molecule	NOUN
bibechana-58684	226	36	.	.	PUNCT
bibechana-58684	227	1	acetone	acetone	NOUN
bibechana-58684	227	2	exhibited	exhibit	VERB
bibechana-58684	227	3	strong	strong	ADJ
bibechana-58684	227	4	electrophilic	electrophilic	ADJ
bibechana-58684	227	5	reactivity	reactivity	NOUN
bibechana-58684	227	6	,	,	PUNCT
bibechana-58684	227	7	while	while	SCONJ
bibechana-58684	227	8	methyl	methyl	NOUN
bibechana-58684	227	9	acetate	acetate	PROPN
bibechana-58684	227	10	had	have	VERB
bibechana-58684	227	11	the	the	DET
bibechana-58684	227	12	lowest	low	ADJ
bibechana-58684	227	13	reactivity	reactivity	NOUN
bibechana-58684	227	14	.	.	PUNCT
bibechana-58684	228	1	electrostatic	electrostatic	ADJ
bibechana-58684	228	2	potential	potential	ADJ
bibechana-58684	228	3	maps	map	NOUN
bibechana-58684	228	4	were	be	AUX
bibechana-58684	228	5	generated	generate	VERB
bibechana-58684	228	6	to	to	PART
bibechana-58684	228	7	visualize	visualize	VERB
bibechana-58684	228	8	the	the	DET
bibechana-58684	228	9	polarity	polarity	NOUN
bibechana-58684	228	10	and	and	CCONJ
bibechana-58684	228	11	reactivity	reactivity	NOUN
bibechana-58684	228	12	of	of	ADP
bibechana-58684	228	13	the	the	DET
bibechana-58684	228	14	molecules	molecule	NOUN
bibechana-58684	228	15	.	.	PUNCT
bibechana-58684	229	1	negative	negative	ADJ
bibechana-58684	229	2	potential	potential	ADJ
bibechana-58684	229	3	regions	region	NOUN
bibechana-58684	229	4	indicated	indicate	VERB
bibechana-58684	229	5	electrophilic	electrophilic	ADJ
bibechana-58684	229	6	sites	site	NOUN
bibechana-58684	229	7	,	,	PUNCT
bibechana-58684	229	8	while	while	SCONJ
bibechana-58684	229	9	positive	positive	ADJ
bibechana-58684	229	10	potential	potential	ADJ
bibechana-58684	229	11	regions	region	NOUN
bibechana-58684	229	12	suggested	suggest	VERB
bibechana-58684	229	13	nucleophilic	nucleophilic	ADJ
bibechana-58684	229	14	sites	site	NOUN
bibechana-58684	229	15	.	.	PUNCT
bibechana-58684	230	1	the	the	DET
bibechana-58684	230	2	electron	electron	NOUN
bibechana-58684	230	3	density	density	NOUN
bibechana-58684	230	4	plots	plot	NOUN
bibechana-58684	230	5	showed	show	VERB
bibechana-58684	230	6	uniform	uniform	ADJ
bibechana-58684	230	7	charge	charge	NOUN
bibechana-58684	230	8	distribution	distribution	NOUN
bibechana-58684	230	9	within	within	ADP
bibechana-58684	230	10	the	the	DET
bibechana-58684	230	11	molecules	molecule	NOUN
bibechana-58684	230	12	.	.	PUNCT
bibechana-58684	231	1	dos	do	NOUN
bibechana-58684	231	2	spectra	spectra	PROPN
bibechana-58684	231	3	were	be	AUX
bibechana-58684	231	4	used	use	VERB
bibechana-58684	231	5	to	to	PART
bibechana-58684	231	6	analyze	analyze	VERB
bibechana-58684	231	7	the	the	DET
bibechana-58684	231	8	molecular	molecular	ADJ
bibechana-58684	231	9	orbitals	orbital	NOUN
bibechana-58684	231	10	and	and	CCONJ
bibechana-58684	231	11	their	their	PRON
bibechana-58684	231	12	contributions	contribution	NOUN
bibechana-58684	231	13	to	to	ADP
bibechana-58684	231	14	chemical	chemical	ADJ
bibechana-58684	231	15	bonding	bonding	NOUN
bibechana-58684	231	16	.	.	PUNCT
bibechana-58684	232	1	the	the	DET
bibechana-58684	232	2	energy	energy	NOUN
bibechana-58684	232	3	gaps	gap	NOUN
bibechana-58684	232	4	obtained	obtain	VERB
bibechana-58684	232	5	from	from	ADP
bibechana-58684	232	6	dos	do	NOUN
bibechana-58684	232	7	analysis	analysis	NOUN
bibechana-58684	232	8	aligned	align	VERB
bibechana-58684	232	9	well	well	ADV
bibechana-58684	232	10	with	with	ADP
bibechana-58684	232	11	the	the	DET
bibechana-58684	232	12	homo	homo	NOUN
bibechana-58684	232	13	-	-	PUNCT
bibechana-58684	232	14	lumo	lumo	NOUN
bibechana-58684	232	15	energy	energy	NOUN
bibechana-58684	232	16	gaps	gap	NOUN
bibechana-58684	232	17	,	,	PUNCT
bibechana-58684	232	18	providing	provide	VERB
bibechana-58684	232	19	further	further	ADJ
bibechana-58684	232	20	validation	validation	NOUN
bibechana-58684	232	21	of	of	ADP
bibechana-58684	232	22	the	the	DET
bibechana-58684	232	23	molecular	molecular	ADJ
bibechana-58684	232	24	stability	stability	NOUN
bibechana-58684	232	25	rankings	ranking	NOUN
bibechana-58684	232	26	.	.	PUNCT
bibechana-58684	233	1	the	the	DET
bibechana-58684	233	2	comprehensive	comprehensive	ADJ
bibechana-58684	233	3	computational	computational	ADJ
bibechana-58684	233	4	analysis	analysis	NOUN
bibechana-58684	233	5	provided	provide	VERB
bibechana-58684	233	6	a	a	DET
bibechana-58684	233	7	detailed	detailed	ADJ
bibechana-58684	233	8	understanding	understanding	NOUN
bibechana-58684	233	9	of	of	ADP
bibechana-58684	233	10	the	the	DET
bibechana-58684	233	11	structural	structural	ADJ
bibechana-58684	233	12	,	,	PUNCT
bibechana-58684	233	13	vibrational	vibrational	NOUN
bibechana-58684	233	14	,	,	PUNCT
bibechana-58684	233	15	electronic	electronic	ADJ
bibechana-58684	233	16	,	,	PUNCT
bibechana-58684	233	17	thermodynamic	thermodynamic	ADJ
bibechana-58684	233	18	,	,	PUNCT
bibechana-58684	233	19	and	and	CCONJ
bibechana-58684	233	20	reactivity	reactivity	NOUN
bibechana-58684	233	21	properties	property	NOUN
bibechana-58684	233	22	of	of	ADP
bibechana-58684	233	23	formaldehyde	formaldehyde	NOUN
bibechana-58684	233	24	,	,	PUNCT
bibechana-58684	233	25	acetone	acetone	NOUN
bibechana-58684	233	26	,	,	PUNCT
bibechana-58684	233	27	acetyl	acetyl	NOUN
bibechana-58684	233	28	chloride	chloride	NOUN
bibechana-58684	233	29	,	,	PUNCT
bibechana-58684	233	30	and	and	CCONJ
bibechana-58684	233	31	methyl	methyl	NOUN
bibechana-58684	233	32	acetate	acetate	NOUN
bibechana-58684	233	33	.	.	PUNCT
bibechana-58684	234	1	references	reference	NOUN
bibechana-58684	234	2	[	[	X
bibechana-58684	234	3	1	1	NUM
bibechana-58684	234	4	]	]	PUNCT
bibechana-58684	234	5	h.	h.	PROPN
bibechana-58684	234	6	r.	r.	PROPN
bibechana-58684	234	7	gerberich	gerberich	PROPN
bibechana-58684	234	8	and	and	CCONJ
bibechana-58684	234	9	c.	c.	PROPN
bibechana-58684	234	10	g.	g.	PROPN
bibechana-58684	234	11	seaman	seaman	PROPN
bibechana-58684	234	12	.	.	PUNCT
bibechana-58684	235	1	kirkothemer	kirkothemer	NOUN
bibechana-58684	235	2	encyclopedia	encyclopedia	NOUN
bibechana-58684	235	3	of	of	ADP
bibechana-58684	235	4	chemical	chemical	NOUN
bibechana-58684	235	5	technology	technology	NOUN
bibechana-58684	235	6	.	.	PUNCT
bibechana-58684	236	1	john	john	PROPN
bibechana-58684	236	2	wiley	wiley	PROPN
bibechana-58684	236	3	&	&	CCONJ
bibechana-58684	236	4	sons	sons	PROPN
bibechana-58684	236	5	ltd	ltd	PROPN
bibechana-58684	236	6	,	,	PUNCT
bibechana-58684	236	7	1st	1st	ADJ
bibechana-58684	236	8	edition	edition	NOUN
bibechana-58684	236	9	,	,	PUNCT
bibechana-58684	236	10	2001	2001	NUM
bibechana-58684	236	11	.	.	PUNCT
bibechana-58684	237	1	[	[	X
bibechana-58684	237	2	2	2	X
bibechana-58684	237	3	]	]	PUNCT
bibechana-58684	237	4	s.	s.	PROPN
bibechana-58684	237	5	patai	patai	PROPN
bibechana-58684	237	6	,	,	PUNCT
bibechana-58684	237	7	editor	editor	NOUN
bibechana-58684	237	8	.	.	PUNCT
bibechana-58684	238	1	the	the	DET
bibechana-58684	238	2	carbonyl	carbonyl	NOUN
bibechana-58684	238	3	group	group	NOUN
bibechana-58684	238	4	.	.	PUNCT
bibechana-58684	239	1	john	john	PROPN
bibechana-58684	239	2	wiley	wiley	PROPN
bibechana-58684	239	3	&	&	CCONJ
bibechana-58684	239	4	sons	sons	PROPN
bibechana-58684	239	5	ltd	ltd	PROPN
bibechana-58684	239	6	,	,	PUNCT
bibechana-58684	239	7	1st	1st	ADJ
bibechana-58684	239	8	edition	edition	NOUN
bibechana-58684	239	9	,	,	PUNCT
bibechana-58684	239	10	1966	1966	NUM
bibechana-58684	239	11	.	.	PUNCT
bibechana-58684	240	1	[	[	X
bibechana-58684	240	2	3	3	X
bibechana-58684	240	3	]	]	X
bibechana-58684	240	4	r.	r.	PROPN
bibechana-58684	240	5	pilli	pilli	PROPN
bibechana-58684	240	6	,	,	PUNCT
bibechana-58684	240	7	p.	p.	PROPN
bibechana-58684	240	8	costa	costa	PROPN
bibechana-58684	240	9	,	,	PUNCT
bibechana-58684	240	10	s.	s.	PROPN
bibechana-58684	240	11	pinheiro	pinheiro	PROPN
bibechana-58684	240	12	,	,	PUNCT
bibechana-58684	240	13	and	and	CCONJ
bibechana-58684	240	14	p.	p.	NOUN
bibechana-58684	240	15	bakuzis	bakuzi	NOUN
bibechana-58684	240	16	.	.	PUNCT
bibechana-58684	241	1	the	the	DET
bibechana-58684	241	2	chemistry	chemistry	NOUN
bibechana-58684	241	3	of	of	ADP
bibechana-58684	241	4	carbonyl	carbonyl	NOUN
bibechana-58684	241	5	compounds	compound	NOUN
bibechana-58684	241	6	and	and	CCONJ
bibechana-58684	241	7	susmita	susmita	PROPN
bibechana-58684	241	8	limbu	limbu	PROPN
bibechana-58684	241	9	et	et	PROPN
bibechana-58684	241	10	al./	al./	ADV
bibechana-58684	241	11	bibechana	bibechana	PROPN
bibechana-58684	241	12	21	21	NUM
bibechana-58684	241	13	(	(	PUNCT
bibechana-58684	241	14	2024	2024	NUM
bibechana-58684	241	15	)	)	PUNCT
bibechana-58684	241	16	23	23	NUM
bibechana-58684	241	17	-	-	SYM
bibechana-58684	241	18	36	36	NUM
bibechana-58684	241	19	35	35	NUM
bibechana-58684	241	20	derivatives	derivative	NOUN
bibechana-58684	241	21	.	.	PUNCT
bibechana-58684	242	1	royal	royal	ADJ
bibechana-58684	242	2	society	society	NOUN
bibechana-58684	242	3	of	of	ADP
bibechana-58684	242	4	chemistry	chemistry	NOUN
bibechana-58684	242	5	,	,	PUNCT
bibechana-58684	242	6	1st	1st	ADJ
bibechana-58684	242	7	edition	edition	NOUN
bibechana-58684	242	8	,	,	PUNCT
bibechana-58684	242	9	2022	2022	NUM
bibechana-58684	242	10	.	.	PUNCT
bibechana-58684	243	1	[	[	X
bibechana-58684	243	2	4	4	NUM
bibechana-58684	243	3	]	]	X
bibechana-58684	243	4	l.	l.	PROPN
bibechana-58684	243	5	c.	c.	PROPN
bibechana-58684	243	6	becker	becker	PROPN
bibechana-58684	243	7	et	et	PROPN
bibechana-58684	244	1	al	al	PROPN
bibechana-58684	244	2	.	.	PROPN
bibechana-58684	244	3	final	final	ADJ
bibechana-58684	244	4	report	report	NOUN
bibechana-58684	244	5	of	of	ADP
bibechana-58684	244	6	the	the	DET
bibechana-58684	244	7	cosmetic	cosmetic	ADJ
bibechana-58684	244	8	ingredient	ingredient	NOUN
bibechana-58684	244	9	review	review	NOUN
bibechana-58684	244	10	expert	expert	NOUN
bibechana-58684	244	11	panel	panel	NOUN
bibechana-58684	244	12	safety	safety	NOUN
bibechana-58684	244	13	assessment	assessment	NOUN
bibechana-58684	244	14	of	of	ADP
bibechana-58684	244	15	polymethyl	polymethyl	PROPN
bibechana-58684	244	16	methacrylate	methacrylate	NOUN
bibechana-58684	244	17	(	(	PUNCT
bibechana-58684	244	18	pmma	pmma	PROPN
bibechana-58684	244	19	)	)	PUNCT
bibechana-58684	244	20	,	,	PUNCT
bibechana-58684	244	21	methyl	methyl	NOUN
bibechana-58684	244	22	methacrylate	methacrylate	NOUN
bibechana-58684	244	23	crosspolymer	crosspolymer	NOUN
bibechana-58684	244	24	,	,	PUNCT
bibechana-58684	244	25	and	and	CCONJ
bibechana-58684	244	26	methyl	methyl	NOUN
bibechana-58684	244	27	methacrylate	methacrylate	NOUN
bibechana-58684	244	28	/	/	SYM
bibechana-58684	244	29	glycol	glycol	NOUN
bibechana-58684	244	30	dimethacrylate	dimethacrylate	NOUN
bibechana-58684	244	31	crosspolymer	crosspolymer	NOUN
bibechana-58684	244	32	.	.	PUNCT
bibechana-58684	244	33	int	int	PROPN
bibechana-58684	244	34	.	.	PUNCT
bibechana-58684	245	1	j.	j.	PROPN
bibechana-58684	245	2	toxicol	toxicol	PROPN
bibechana-58684	245	3	.	.	PROPN
bibechana-58684	245	4	,	,	PUNCT
bibechana-58684	245	5	30(3):54s	30(3):54s	NUM
bibechana-58684	245	6	–	–	PUNCT
bibechana-58684	245	7	65s	65s	NUM
bibechana-58684	245	8	,	,	PUNCT
bibechana-58684	245	9	2011	2011	NUM
bibechana-58684	245	10	.	.	PUNCT
bibechana-58684	246	1	[	[	X
bibechana-58684	246	2	5	5	X
bibechana-58684	246	3	]	]	PUNCT
bibechana-58684	246	4	e.	e.	PROPN
bibechana-58684	246	5	c.	c.	PROPN
bibechana-58684	246	6	friedrich	friedrich	PROPN
bibechana-58684	246	7	and	and	CCONJ
bibechana-58684	246	8	e.	e.	PROPN
bibechana-58684	246	9	j.	j.	PROPN
bibechana-58684	246	10	lewis	lewis	PROPN
bibechana-58684	246	11	.	.	PUNCT
bibechana-58684	247	1	acetyl	acetyl	PROPN
bibechana-58684	247	2	chloride	chloride	PROPN
bibechana-58684	247	3	promoted	promote	VERB
bibechana-58684	247	4	cyclopropanations	cyclopropanation	NOUN
bibechana-58684	247	5	of	of	ADP
bibechana-58684	247	6	alkenes	alkene	NOUN
bibechana-58684	247	7	with	with	ADP
bibechana-58684	247	8	dibromomethane	dibromomethane	NOUN
bibechana-58684	247	9	using	use	VERB
bibechana-58684	247	10	zinc	zinc	NOUN
bibechana-58684	247	11	dust	dust	NOUN
bibechana-58684	247	12	and	and	CCONJ
bibechana-58684	247	13	copper(i	copper(i	NOUN
bibechana-58684	247	14	)	)	PUNCT
bibechana-58684	247	15	chloride	chloride	NOUN
bibechana-58684	247	16	in	in	ADP
bibechana-58684	247	17	ether	ether	NOUN
bibechana-58684	247	18	.	.	PUNCT
bibechana-58684	248	1	j.	j.	PROPN
bibechana-58684	248	2	org	org	PROPN
bibechana-58684	248	3	.	.	PUNCT
bibechana-58684	248	4	chem	chem	PROPN
bibechana-58684	248	5	.	.	PUNCT
bibechana-58684	248	6	,	,	PUNCT
bibechana-58684	248	7	55(8):2491	55(8):2491	NUM
bibechana-58684	248	8	–	–	PUNCT
bibechana-58684	248	9	2494	2494	NUM
bibechana-58684	248	10	,	,	PUNCT
bibechana-58684	248	11	1990	1990	NUM
bibechana-58684	248	12	.	.	PUNCT
bibechana-58684	249	1	[	[	X
bibechana-58684	249	2	6	6	NUM
bibechana-58684	249	3	]	]	PUNCT
bibechana-58684	249	4	e.	e.	PROPN
bibechana-58684	249	5	graczova	graczova	PROPN
bibechana-58684	249	6	,	,	PUNCT
bibechana-58684	249	7	b.	b.	PROPN
bibechana-58684	249	8	sulgan	sulgan	PROPN
bibechana-58684	249	9	,	,	PUNCT
bibechana-58684	249	10	s.	s.	PROPN
bibechana-58684	249	11	barabas	barabas	PROPN
bibechana-58684	249	12	,	,	PUNCT
bibechana-58684	249	13	and	and	CCONJ
bibechana-58684	249	14	p.	p.	PROPN
bibechana-58684	249	15	steltenpohl	steltenpohl	PROPN
bibechana-58684	249	16	.	.	PUNCT
bibechana-58684	250	1	methyl	methyl	NOUN
bibechana-58684	250	2	acetate	acetate	NOUN
bibechana-58684	250	3	-	-	PUNCT
bibechana-58684	250	4	methanol	methanol	NOUN
bibechana-58684	250	5	mixture	mixture	NOUN
bibechana-58684	250	6	separation	separation	NOUN
bibechana-58684	250	7	by	by	ADP
bibechana-58684	250	8	extractive	extractive	ADJ
bibechana-58684	250	9	distillation	distillation	NOUN
bibechana-58684	250	10	:	:	PUNCT
bibechana-58684	250	11	economic	economic	ADJ
bibechana-58684	250	12	aspects	aspect	NOUN
bibechana-58684	250	13	.	.	PUNCT
bibechana-58684	251	1	front	front	ADJ
bibechana-58684	251	2	.	.	PUNCT
bibechana-58684	251	3	chem	chem	NOUN
bibechana-58684	251	4	.	.	PUNCT
bibechana-58684	252	1	sci	sci	PROPN
bibechana-58684	252	2	.	.	PUNCT
bibechana-58684	253	1	eng	eng	PROPN
bibechana-58684	253	2	.	.	PROPN
bibechana-58684	253	3	,	,	PUNCT
bibechana-58684	253	4	12(2):670–682	12(2):670–682	PROPN
bibechana-58684	253	5	,	,	PUNCT
bibechana-58684	253	6	2018	2018	NUM
bibechana-58684	253	7	.	.	PUNCT
bibechana-58684	254	1	[	[	X
bibechana-58684	254	2	7	7	X
bibechana-58684	254	3	]	]	X
bibechana-58684	254	4	g.	g.	PROPN
bibechana-58684	254	5	e.	e.	PROPN
bibechana-58684	254	6	lienhard	lienhard	PROPN
bibechana-58684	254	7	and	and	CCONJ
bibechana-58684	254	8	w.	w.	PROPN
bibechana-58684	254	9	p.	p.	PROPN
bibechana-58684	254	10	jencks	jenck	NOUN
bibechana-58684	254	11	.	.	PUNCT
bibechana-58684	255	1	thiol	thiol	ADJ
bibechana-58684	255	2	addition	addition	NOUN
bibechana-58684	255	3	to	to	ADP
bibechana-58684	255	4	the	the	DET
bibechana-58684	255	5	carbonyl	carbonyl	NOUN
bibechana-58684	255	6	group	group	NOUN
bibechana-58684	255	7	.	.	PUNCT
bibechana-58684	256	1	equilibria	equilibrium	NOUN
bibechana-58684	256	2	and	and	CCONJ
bibechana-58684	256	3	kinetics	kinetic	NOUN
bibechana-58684	256	4	.	.	PUNCT
bibechana-58684	257	1	j.	j.	PROPN
bibechana-58684	257	2	am	am	PROPN
bibechana-58684	257	3	.	.	PUNCT
bibechana-58684	258	1	chem	chem	NOUN
bibechana-58684	258	2	.	.	PUNCT
bibechana-58684	259	1	soc	soc	PROPN
bibechana-58684	259	2	.	.	PROPN
bibechana-58684	259	3	,	,	PUNCT
bibechana-58684	259	4	88(17):3982–3995	88(17):3982–3995	NUM
bibechana-58684	259	5	,	,	PUNCT
bibechana-58684	259	6	1966	1966	NUM
bibechana-58684	259	7	.	.	PUNCT
bibechana-58684	260	1	[	[	X
bibechana-58684	260	2	8	8	X
bibechana-58684	260	3	]	]	PUNCT
bibechana-58684	260	4	t.	t.	NOUN
bibechana-58684	260	5	salthammer	salthammer	NOUN
bibechana-58684	260	6	.	.	PUNCT
bibechana-58684	261	1	analytical	analytical	ADJ
bibechana-58684	261	2	chemistry	chemistry	NOUN
bibechana-58684	261	3	of	of	ADP
bibechana-58684	261	4	carbonyl	carbonyl	NOUN
bibechana-58684	261	5	compounds	compound	NOUN
bibechana-58684	261	6	in	in	ADP
bibechana-58684	261	7	indoor	indoor	ADJ
bibechana-58684	261	8	air	air	NOUN
bibechana-58684	261	9	.	.	PUNCT
bibechana-58684	262	1	analyst	analyst	NOUN
bibechana-58684	262	2	,	,	PUNCT
bibechana-58684	262	3	148:3432–3451	148:3432–3451	NUM
bibechana-58684	262	4	,	,	PUNCT
bibechana-58684	262	5	2023	2023	NUM
bibechana-58684	262	6	.	.	PUNCT
bibechana-58684	263	1	[	[	X
bibechana-58684	263	2	9	9	NUM
bibechana-58684	263	3	]	]	PUNCT
bibechana-58684	263	4	j.	j.	PROPN
bibechana-58684	263	5	l.	l.	PROPN
bibechana-58684	263	6	meeks	meeks	PROPN
bibechana-58684	263	7	,	,	PUNCT
bibechana-58684	263	8	h.	h.	PROPN
bibechana-58684	263	9	j.	j.	PROPN
bibechana-58684	263	10	maria	maria	PROPN
bibechana-58684	263	11	,	,	PUNCT
bibechana-58684	263	12	p.	p.	PROPN
bibechana-58684	263	13	brint	brint	NOUN
bibechana-58684	263	14	,	,	PUNCT
bibechana-58684	263	15	and	and	CCONJ
bibechana-58684	263	16	s.	s.	PROPN
bibechana-58684	263	17	p.	p.	PROPN
bibechana-58684	263	18	mcglynn	mcglynn	PROPN
bibechana-58684	263	19	.	.	PROPN
bibechana-58684	263	20	photoelectron	photoelectron	PROPN
bibechana-58684	263	21	band	band	NOUN
bibechana-58684	263	22	assignments	assignment	NOUN
bibechana-58684	263	23	in	in	ADP
bibechana-58684	263	24	monocarbonyls	monocarbonyls	NOUN
bibechana-58684	263	25	and	and	CCONJ
bibechana-58684	263	26	alpha.-dicarbonyls	alpha.-dicarbonyls	PROPN
bibechana-58684	263	27	.	.	PUNCT
bibechana-58684	263	28	chemical	chemical	NOUN
bibechana-58684	263	29	reviews	review	NOUN
bibechana-58684	263	30	,	,	PUNCT
bibechana-58684	263	31	75(5):603–610	75(5):603–610	PROPN
bibechana-58684	263	32	,	,	PUNCT
bibechana-58684	263	33	1975	1975	NUM
bibechana-58684	263	34	.	.	PUNCT
bibechana-58684	264	1	[	[	X
bibechana-58684	264	2	10	10	NUM
bibechana-58684	264	3	]	]	X
bibechana-58684	264	4	c.	c.	PROPN
bibechana-58684	264	5	laurence	laurence	PROPN
bibechana-58684	264	6	,	,	PUNCT
bibechana-58684	264	7	g.	g.	PROPN
bibechana-58684	264	8	guiheneuf	guiheneuf	PROPN
bibechana-58684	264	9	,	,	PUNCT
bibechana-58684	264	10	and	and	CCONJ
bibechana-58684	264	11	b.	b.	PROPN
bibechana-58684	264	12	wojtkowiak	wojtkowiak	PROPN
bibechana-58684	264	13	.	.	PUNCT
bibechana-58684	265	1	structure	structure	NOUN
bibechana-58684	265	2	-	-	PUNCT
bibechana-58684	265	3	basicity	basicity	NOUN
bibechana-58684	265	4	relationships	relationship	NOUN
bibechana-58684	265	5	in	in	ADP
bibechana-58684	265	6	carbonyl	carbonyl	NOUN
bibechana-58684	265	7	compounds	compound	NOUN
bibechana-58684	265	8	.	.	PUNCT
bibechana-58684	266	1	j.	j.	PROPN
bibechana-58684	266	2	am	am	PROPN
bibechana-58684	266	3	.	.	PUNCT
bibechana-58684	267	1	chem	chem	NOUN
bibechana-58684	267	2	.	.	PUNCT
bibechana-58684	268	1	soc	soc	PROPN
bibechana-58684	268	2	.	.	PUNCT
bibechana-58684	268	3	,	,	PUNCT
bibechana-58684	268	4	101(17):4793–4801	101(17):4793–4801	NUM
bibechana-58684	268	5	,	,	PUNCT
bibechana-58684	268	6	1979	1979	NUM
bibechana-58684	268	7	.	.	PUNCT
bibechana-58684	269	1	[	[	X
bibechana-58684	269	2	11	11	NUM
bibechana-58684	269	3	]	]	PUNCT
bibechana-58684	269	4	p.	p.	NOUN
bibechana-58684	269	5	hohenberg	hohenberg	PROPN
bibechana-58684	269	6	and	and	CCONJ
bibechana-58684	269	7	w.	w.	PROPN
bibechana-58684	269	8	kohn	kohn	PROPN
bibechana-58684	269	9	.	.	PUNCT
bibechana-58684	270	1	inhomogeneous	inhomogeneous	ADJ
bibechana-58684	270	2	electron	electron	NOUN
bibechana-58684	270	3	gas	gas	NOUN
bibechana-58684	270	4	.	.	PUNCT
bibechana-58684	271	1	phys	phy	NOUN
bibechana-58684	271	2	.	.	PUNCT
bibechana-58684	272	1	rev	rev	PROPN
bibechana-58684	272	2	.	.	PROPN
bibechana-58684	272	3	,	,	PUNCT
bibechana-58684	272	4	136(3b):864	136(3b):864	NUM
bibechana-58684	272	5	,	,	PUNCT
bibechana-58684	272	6	1964	1964	NUM
bibechana-58684	272	7	.	.	PUNCT
bibechana-58684	273	1	[	[	X
bibechana-58684	273	2	12	12	NUM
bibechana-58684	273	3	]	]	X
bibechana-58684	273	4	c.	c.	PROPN
bibechana-58684	273	5	lee	lee	PROPN
bibechana-58684	273	6	,	,	PUNCT
bibechana-58684	273	7	w.	w.	PROPN
bibechana-58684	273	8	yang	yang	PROPN
bibechana-58684	273	9	,	,	PUNCT
bibechana-58684	273	10	and	and	CCONJ
bibechana-58684	273	11	r.	r.	PROPN
bibechana-58684	273	12	g.	g.	PROPN
bibechana-58684	273	13	parr	parr	PROPN
bibechana-58684	273	14	.	.	PUNCT
bibechana-58684	274	1	development	development	NOUN
bibechana-58684	274	2	of	of	ADP
bibechana-58684	274	3	the	the	DET
bibechana-58684	274	4	colle	colle	NOUN
bibechana-58684	274	5	-	-	PUNCT
bibechana-58684	274	6	salvetti	salvetti	VERB
bibechana-58684	274	7	correlation	correlation	NOUN
bibechana-58684	274	8	energy	energy	NOUN
bibechana-58684	274	9	formula	formula	NOUN
bibechana-58684	274	10	into	into	ADP
bibechana-58684	274	11	a	a	DET
bibechana-58684	274	12	functional	functional	NOUN
bibechana-58684	274	13	of	of	ADP
bibechana-58684	274	14	the	the	DET
bibechana-58684	274	15	electron	electron	NOUN
bibechana-58684	274	16	density	density	NOUN
bibechana-58684	274	17	.	.	PUNCT
bibechana-58684	275	1	physical	physical	PROPN
bibechana-58684	275	2	review	review	PROPN
bibechana-58684	275	3	b	b	PROPN
bibechana-58684	275	4	,	,	PUNCT
bibechana-58684	275	5	37(2):785	37(2):785	NUM
bibechana-58684	275	6	,	,	PUNCT
bibechana-58684	275	7	1998	1998	NUM
bibechana-58684	275	8	.	.	PUNCT
bibechana-58684	276	1	[	[	X
bibechana-58684	276	2	13	13	NUM
bibechana-58684	276	3	]	]	PUNCT
bibechana-58684	276	4	a.	a.	NOUN
bibechana-58684	276	5	d.	d.	PROPN
bibechana-58684	276	6	becke	becke	PROPN
bibechana-58684	276	7	.	.	PUNCT
bibechana-58684	277	1	density	density	NOUN
bibechana-58684	277	2	functional	functional	ADJ
bibechana-58684	277	3	thermochemistry	thermochemistry	NOUN
bibechana-58684	277	4	.	.	PUNCT
bibechana-58684	278	1	iii	iii	X
bibechana-58684	278	2	.	.	PUNCT
bibechana-58684	279	1	the	the	DET
bibechana-58684	279	2	role	role	NOUN
bibechana-58684	279	3	of	of	ADP
bibechana-58684	279	4	exact	exact	ADJ
bibechana-58684	279	5	exchange	exchange	NOUN
bibechana-58684	279	6	.	.	PUNCT
bibechana-58684	280	1	j.	j.	PROPN
bibechana-58684	280	2	chem	chem	PROPN
bibechana-58684	280	3	.	.	PUNCT
bibechana-58684	281	1	phys	phy	NOUN
bibechana-58684	281	2	.	.	PUNCT
bibechana-58684	281	3	,	,	PUNCT
bibechana-58684	281	4	98(7):5648	98(7):5648	NUM
bibechana-58684	281	5	–	–	PUNCT
bibechana-58684	281	6	5652	5652	NUM
bibechana-58684	281	7	,	,	PUNCT
bibechana-58684	281	8	1993	1993	NUM
bibechana-58684	281	9	.	.	PUNCT
bibechana-58684	282	1	[	[	X
bibechana-58684	282	2	14	14	NUM
bibechana-58684	282	3	]	]	X
bibechana-58684	282	4	h.	h.	NOUN
bibechana-58684	282	5	sack	sack	PROPN
bibechana-58684	282	6	.	.	PUNCT
bibechana-58684	283	1	john	john	PROPN
bibechana-58684	283	2	a.	a.	PROPN
bibechana-58684	283	3	pople	pople	PROPN
bibechana-58684	283	4	and	and	CCONJ
bibechana-58684	283	5	computational	computational	ADJ
bibechana-58684	283	6	methods	method	NOUN
bibechana-58684	283	7	in	in	ADP
bibechana-58684	283	8	quantum	quantum	ADJ
bibechana-58684	283	9	chemistry	chemistry	NOUN
bibechana-58684	283	10	.	.	PUNCT
bibechana-58684	284	1	2017	2017	NUM
bibechana-58684	284	2	.	.	PUNCT
bibechana-58684	285	1	scihi	scihi	PROPN
bibechana-58684	285	2	blog	blog	PROPN
bibechana-58684	285	3	.	.	PUNCT
bibechana-58684	286	1	http://scihi.org/john-poplecomputational-quantum-chemistry/.	http://scihi.org/john-poplecomputational-quantum-chemistry/.	NOUN
bibechana-58684	287	1	[	[	X
bibechana-58684	287	2	15	15	NUM
bibechana-58684	287	3	]	]	X
bibechana-58684	287	4	g.	g.	PROPN
bibechana-58684	287	5	a.	a.	PROPN
bibechana-58684	287	6	peterson	peterson	PROPN
bibechana-58684	287	7	,	,	PUNCT
bibechana-58684	287	8	a.	a.	PROPN
bibechana-58684	287	9	bennett	bennett	PROPN
bibechana-58684	287	10	,	,	PUNCT
bibechana-58684	287	11	t.	t.	PROPN
bibechana-58684	287	12	g.	g.	PROPN
bibechana-58684	287	13	tensfeldt	tensfeldt	PROPN
bibechana-58684	287	14	,	,	PUNCT
bibechana-58684	287	15	m.	m.	NOUN
bibechana-58684	287	16	a.	a.	NOUN
bibechana-58684	287	17	allaham	allaham	PROPN
bibechana-58684	287	18	,	,	PUNCT
bibechana-58684	287	19	w.	w.	PROPN
bibechana-58684	287	20	a.	a.	PROPN
bibechana-58684	287	21	shirely	shirely	PROPN
bibechana-58684	287	22	,	,	PUNCT
bibechana-58684	287	23	and	and	CCONJ
bibechana-58684	287	24	j.	j.	PROPN
bibechana-58684	287	25	mantzaris	mantzaris	PROPN
bibechana-58684	287	26	.	.	PUNCT
bibechana-58684	288	1	a	a	DET
bibechana-58684	288	2	complete	complete	ADJ
bibechana-58684	288	3	basis	basis	NOUN
bibechana-58684	288	4	set	set	NOUN
bibechana-58684	288	5	model	model	NOUN
bibechana-58684	288	6	chemistry	chemistry	NOUN
bibechana-58684	288	7	i.	i.	NOUN
bibechana-58684	288	8	the	the	DET
bibechana-58684	288	9	total	total	ADJ
bibechana-58684	288	10	energies	energy	NOUN
bibechana-58684	288	11	of	of	ADP
bibechana-58684	288	12	closed	closed	ADJ
bibechana-58684	288	13	-	-	PUNCT
bibechana-58684	288	14	shell	shell	NOUN
bibechana-58684	288	15	atoms	atom	NOUN
bibechana-58684	288	16	and	and	CCONJ
bibechana-58684	288	17	hydrides	hydride	NOUN
bibechana-58684	288	18	of	of	ADP
bibechana-58684	288	19	the	the	DET
bibechana-58684	288	20	first	first	ADJ
bibechana-58684	288	21	-	-	PUNCT
bibechana-58684	288	22	row	row	NOUN
bibechana-58684	288	23	elements	element	NOUN
bibechana-58684	288	24	.	.	PUNCT
bibechana-58684	289	1	j.	j.	PROPN
bibechana-58684	289	2	chem	chem	PROPN
bibechana-58684	289	3	.	.	PUNCT
bibechana-58684	290	1	physics	physic	NOUN
bibechana-58684	290	2	,	,	PUNCT
bibechana-58684	290	3	89:2193–2218	89:2193–2218	NUM
bibechana-58684	290	4	,	,	PUNCT
bibechana-58684	290	5	1998	1998	NUM
bibechana-58684	290	6	.	.	PUNCT
bibechana-58684	291	1	[	[	X
bibechana-58684	291	2	16	16	NUM
bibechana-58684	291	3	]	]	PUNCT
bibechana-58684	291	4	q.	q.	PROPN
bibechana-58684	291	5	wang	wang	PROPN
bibechana-58684	291	6	,	,	PUNCT
bibechana-58684	291	7	y.	y.	PROPN
bibechana-58684	291	8	l.	l.	PROPN
bibechana-58684	291	9	yang	yang	PROPN
bibechana-58684	291	10	,	,	PUNCT
bibechana-58684	291	11	z.	z.	PROPN
bibechana-58684	291	12	xu	xu	PROPN
bibechana-58684	291	13	,	,	PUNCT
bibechana-58684	291	14	and	and	CCONJ
bibechana-58684	291	15	y.	y.	PROPN
bibechana-58684	291	16	sun	sun	PROPN
bibechana-58684	291	17	.	.	PUNCT
bibechana-58684	292	1	10	10	NUM
bibechana-58684	292	2	acetyl-10h	acetyl-10h	NOUN
bibechana-58684	292	3	-	-	ADJ
bibechana-58684	292	4	phenothiazine	phenothiazine	ADJ
bibechana-58684	292	5	5	5	NUM
bibechana-58684	292	6	-	-	PUNCT
bibechana-58684	292	7	oxide	oxide	NOUN
bibechana-58684	292	8	.	.	PUNCT
bibechana-58684	293	1	acta	acta	PROPN
bibechana-58684	293	2	cryst	cryst	PROPN
bibechana-58684	293	3	e65	e65	PROPN
bibechana-58684	293	4	,	,	PUNCT
bibechana-58684	293	5	page	page	NOUN
bibechana-58684	293	6	o1978	o1978	NOUN
bibechana-58684	293	7	,	,	PUNCT
bibechana-58684	293	8	2009	2009	NUM
bibechana-58684	293	9	.	.	PUNCT
bibechana-58684	294	1	[	[	X
bibechana-58684	294	2	17	17	NUM
bibechana-58684	294	3	]	]	PUNCT
bibechana-58684	294	4	energy	energy	NOUN
bibechana-58684	294	5	conversion	conversion	NOUN
bibechana-58684	294	6	table	table	NOUN
bibechana-58684	294	7	.	.	PUNCT
bibechana-58684	295	1	energy	energy	NOUN
bibechana-58684	295	2	conversion	conversion	NOUN
bibechana-58684	295	3	table	table	NOUN
bibechana-58684	295	4	,	,	PUNCT
bibechana-58684	295	5	2018	2018	NUM
bibechana-58684	295	6	.	.	PUNCT
bibechana-58684	296	1	github	github	PROPN
bibechana-58684	296	2	pages	page	NOUN
bibechana-58684	296	3	.	.	PUNCT
bibechana-58684	297	1	https://ryutok.github.io/energyconversiontable/.	https://ryutok.github.io/energyconversiontable/.	PROPN
bibechana-58684	298	1	[	[	X
bibechana-58684	298	2	18	18	NUM
bibechana-58684	298	3	]	]	PUNCT
bibechana-58684	298	4	w.	w.	PROPN
bibechana-58684	298	5	kohn	kohn	PROPN
bibechana-58684	298	6	.	.	PUNCT
bibechana-58684	299	1	nobel	nobel	PROPN
bibechana-58684	299	2	lecture	lecture	PROPN
bibechana-58684	299	3	:	:	PUNCT
bibechana-58684	299	4	electronic	electronic	ADJ
bibechana-58684	299	5	structure	structure	NOUN
bibechana-58684	299	6	of	of	ADP
bibechana-58684	299	7	the	the	DET
bibechana-58684	299	8	matter	matter	NOUN
bibechana-58684	299	9	-	-	PUNCT
bibechana-58684	299	10	wave	wave	NOUN
bibechana-58684	299	11	function	function	NOUN
bibechana-58684	299	12	and	and	CCONJ
bibechana-58684	299	13	density	density	NOUN
bibechana-58684	299	14	functionals	functional	NOUN
bibechana-58684	299	15	.	.	PUNCT
bibechana-58684	300	1	reviews	review	NOUN
bibechana-58684	300	2	of	of	ADP
bibechana-58684	300	3	the	the	DET
bibechana-58684	300	4	modern	modern	ADJ
bibechana-58684	300	5	physics	physics	NOUN
bibechana-58684	300	6	,	,	PUNCT
bibechana-58684	300	7	71(5):1253–1266	71(5):1253–1266	NUM
bibechana-58684	300	8	,	,	PUNCT
bibechana-58684	300	9	1999	1999	NUM
bibechana-58684	300	10	.	.	PUNCT
bibechana-58684	301	1	[	[	X
bibechana-58684	301	2	19	19	NUM
bibechana-58684	301	3	]	]	PUNCT
bibechana-58684	301	4	b.	b.	PROPN
bibechana-58684	301	5	raja	raja	PROPN
bibechana-58684	301	6	,	,	PUNCT
bibechana-58684	301	7	v.	v.	PROPN
bibechana-58684	301	8	balachandran	balachandran	PROPN
bibechana-58684	301	9	,	,	PUNCT
bibechana-58684	301	10	b.	b.	PROPN
bibechana-58684	301	11	revanthi	revanthi	PROPN
bibechana-58684	301	12	,	,	PUNCT
bibechana-58684	301	13	and	and	CCONJ
bibechana-58684	301	14	k.	k.	PROPN
bibechana-58684	301	15	anitha	anitha	PROPN
bibechana-58684	301	16	.	.	PUNCT
bibechana-58684	302	1	molecular	molecular	ADJ
bibechana-58684	302	2	structure	structure	NOUN
bibechana-58684	302	3	vibrational	vibrational	NOUN
bibechana-58684	302	4	spectroscopic	spectroscopic	ADJ
bibechana-58684	302	5	natural	natural	ADJ
bibechana-58684	302	6	bond	bond	NOUN
bibechana-58684	302	7	orbital	orbital	ADJ
bibechana-58684	302	8	analysis	analysis	NOUN
bibechana-58684	302	9	,	,	PUNCT
bibechana-58684	302	10	frontier	frontier	NOUN
bibechana-58684	302	11	molecules	molecule	NOUN
bibechana-58684	302	12	orbital	orbital	ADJ
bibechana-58684	302	13	analysis	analysis	NOUN
bibechana-58684	302	14	and	and	CCONJ
bibechana-58684	302	15	thermodynamics	thermodynamic	NOUN
bibechana-58684	302	16	properties	property	NOUN
bibechana-58684	302	17	of	of	ADP
bibechana-58684	302	18	n	n	CCONJ
bibechana-58684	302	19	-	-	PUNCT
bibechana-58684	302	20	tert	tert	NOUN
bibechana-58684	302	21	-	-	PUNCT
bibechana-58684	302	22	butoxy	butoxy	NOUN
bibechana-58684	302	23	carbonyll	carbonyll	NOUN
bibechana-58684	302	24	-	-	NOUN
bibechana-58684	302	25	phenylalanine	phenylalanine	NOUN
bibechana-58684	302	26	by	by	ADP
bibechana-58684	302	27	dft	dft	NOUN
bibechana-58684	302	28	methods	method	NOUN
bibechana-58684	302	29	.	.	PUNCT
bibechana-58684	303	1	materials	material	NOUN
bibechana-58684	303	2	research	research	NOUN
bibechana-58684	303	3	innovations	innovation	NOUN
bibechana-58684	303	4	,	,	PUNCT
bibechana-58684	303	5	23(6):330–334	23(6):330–334	PROPN
bibechana-58684	303	6	,	,	PUNCT
bibechana-58684	303	7	2019	2019	NUM
bibechana-58684	303	8	.	.	PUNCT
bibechana-58684	304	1	[	[	X
bibechana-58684	304	2	20	20	NUM
bibechana-58684	304	3	]	]	PUNCT
bibechana-58684	304	4	s.	s.	PROPN
bibechana-58684	304	5	ramaiyan	ramaiyan	PROPN
bibechana-58684	304	6	and	and	CCONJ
bibechana-58684	304	7	s.	s.	PROPN
bibechana-58684	304	8	seshadri	seshadri	PROPN
bibechana-58684	304	9	.	.	PUNCT
bibechana-58684	305	1	spectroscopic	spectroscopic	ADJ
bibechana-58684	305	2	electronic	electronic	ADJ
bibechana-58684	305	3	structure	structure	NOUN
bibechana-58684	305	4	and	and	CCONJ
bibechana-58684	305	5	homo	homo	NOUN
bibechana-58684	305	6	-	-	PUNCT
bibechana-58684	305	7	lumo	lumo	NOUN
bibechana-58684	305	8	analysis	analysis	NOUN
bibechana-58684	305	9	of	of	ADP
bibechana-58684	305	10	4	4	NUM
bibechana-58684	305	11	-	-	PUNCT
bibechana-58684	305	12	bromo-2	bromo-2	NUM
bibechana-58684	305	13	-	-	PUNCT
bibechana-58684	305	14	fluoro-1	fluoro-1	NOUN
bibechana-58684	305	15	-	-	PUNCT
bibechana-58684	305	16	nitrobenzene	nitrobenzene	NOUN
bibechana-58684	305	17	.	.	PUNCT
bibechana-58684	306	1	international	international	ADJ
bibechana-58684	306	2	journal	journal	NOUN
bibechana-58684	306	3	of	of	ADP
bibechana-58684	306	4	advance	advance	NOUN
bibechana-58684	306	5	research	research	NOUN
bibechana-58684	306	6	,	,	PUNCT
bibechana-58684	306	7	5(5):87	5(5):87	NUM
bibechana-58684	306	8	–	–	PUNCT
bibechana-58684	306	9	100	100	NUM
bibechana-58684	306	10	,	,	PUNCT
bibechana-58684	306	11	2017	2017	NUM
bibechana-58684	306	12	.	.	PUNCT
bibechana-58684	307	1	[	[	X
bibechana-58684	307	2	21	21	NUM
bibechana-58684	307	3	]	]	X
bibechana-58684	307	4	j.	j.	PROPN
bibechana-58684	307	5	b.	b.	PROPN
bibechana-58684	307	6	khadka	khadka	PROPN
bibechana-58684	307	7	and	and	CCONJ
bibechana-58684	307	8	b.	b.	PROPN
bibechana-58684	307	9	d.	d.	PROPN
bibechana-58684	307	10	joshi	joshi	PROPN
bibechana-58684	307	11	.	.	PUNCT
bibechana-58684	308	1	molecular	molecular	ADJ
bibechana-58684	308	2	electrostatic	electrostatic	ADJ
bibechana-58684	308	3	potential	potential	NOUN
bibechana-58684	308	4	,	,	PUNCT
bibechana-58684	308	5	homo	homo	NOUN
bibechana-58684	308	6	-	-	PUNCT
bibechana-58684	308	7	lumo	lumo	NOUN
bibechana-58684	308	8	and	and	CCONJ
bibechana-58684	308	9	vibrational	vibrational	ADJ
bibechana-58684	308	10	study	study	NOUN
bibechana-58684	308	11	of	of	ADP
bibechana-58684	308	12	aristolochic	aristolochic	ADJ
bibechana-58684	308	13	acid	acid	NOUN
bibechana-58684	308	14	ii	ii	NOUN
bibechana-58684	308	15	using	use	VERB
bibechana-58684	308	16	density	density	NOUN
bibechana-58684	308	17	functional	functional	ADJ
bibechana-58684	308	18	theory	theory	NOUN
bibechana-58684	308	19	.	.	PUNCT
bibechana-58684	309	1	bibechana	bibechana	PROPN
bibechana-58684	309	2	,	,	PUNCT
bibechana-58684	309	3	12:40–52	12:40–52	NUM
bibechana-58684	309	4	,	,	PUNCT
bibechana-58684	309	5	2015	2015	NUM
bibechana-58684	309	6	.	.	PUNCT
bibechana-58684	310	1	[	[	X
bibechana-58684	310	2	22	22	NUM
bibechana-58684	310	3	]	]	PUNCT
bibechana-58684	310	4	c.	c.	PROPN
bibechana-58684	310	5	arunagiri	arunagiri	PROPN
bibechana-58684	310	6	,	,	PUNCT
bibechana-58684	310	7	m.	m.	NOUN
bibechana-58684	310	8	arivazhagan	arivazhagan	PROPN
bibechana-58684	310	9	,	,	PUNCT
bibechana-58684	310	10	and	and	CCONJ
bibechana-58684	310	11	a.	a.	NOUN
bibechana-58684	310	12	subashini	subashini	PROPN
bibechana-58684	310	13	.	.	PUNCT
bibechana-58684	311	1	vibrational	vibrational	ADJ
bibechana-58684	311	2	spectroscopic	spectroscopic	NOUN
bibechana-58684	311	3	(	(	PUNCT
bibechana-58684	311	4	ft	ft	NOUN
bibechana-58684	311	5	-	-	PUNCT
bibechana-58684	311	6	ir	ir	NOUN
bibechana-58684	311	7	and	and	CCONJ
bibechana-58684	311	8	ftraman	ftraman	NOUN
bibechana-58684	311	9	)	)	PUNCT
bibechana-58684	311	10	,	,	PUNCT
bibechana-58684	311	11	first	first	ADJ
bibechana-58684	311	12	-	-	PUNCT
bibechana-58684	311	13	order	order	NOUN
bibechana-58684	311	14	hyperpolarizability	hyperpolarizability	NOUN
bibechana-58684	311	15	,	,	PUNCT
bibechana-58684	311	16	homo	homo	NOUN
bibechana-58684	311	17	,	,	PUNCT
bibechana-58684	311	18	lumo	lumo	NOUN
bibechana-58684	311	19	,	,	PUNCT
bibechana-58684	311	20	nbo	nbo	INTJ
bibechana-58684	311	21	,	,	PUNCT
bibechana-58684	311	22	mulliken	mulliken	NOUN
bibechana-58684	311	23	charges	charge	NOUN
bibechana-58684	311	24	and	and	CCONJ
bibechana-58684	311	25	structure	structure	NOUN
bibechana-58684	311	26	determination	determination	NOUN
bibechana-58684	311	27	of	of	ADP
bibechana-58684	311	28	2	2	NUM
bibechana-58684	311	29	-	-	PUNCT
bibechana-58684	311	30	bromo-4	bromo-4	NOUN
bibechana-58684	311	31	-	-	PUNCT
bibechana-58684	311	32	chlorotoluene	chlorotoluene	NOUN
bibechana-58684	311	33	.	.	PUNCT
bibechana-58684	312	1	spectrochimica	spectrochimica	PROPN
bibechana-58684	312	2	acta	acta	PROPN
bibechana-58684	312	3	part	part	PROPN
bibechana-58684	312	4	a	a	PRON
bibechana-58684	312	5	,	,	PUNCT
bibechana-58684	312	6	79(5):1747–1756	79(5):1747–1756	NUM
bibechana-58684	312	7	,	,	PUNCT
bibechana-58684	312	8	2011	2011	NUM
bibechana-58684	312	9	.	.	PUNCT
bibechana-58684	313	1	[	[	X
bibechana-58684	313	2	23	23	NUM
bibechana-58684	313	3	]	]	X
bibechana-58684	313	4	b.	b.	PROPN
bibechana-58684	313	5	d.	d.	PROPN
bibechana-58684	313	6	joshi	joshi	PROPN
bibechana-58684	313	7	,	,	PUNCT
bibechana-58684	313	8	g.	g.	PROPN
bibechana-58684	313	9	thakur	thakur	PROPN
bibechana-58684	313	10	,	,	PUNCT
bibechana-58684	313	11	and	and	CCONJ
bibechana-58684	313	12	m.	m.	PROPN
bibechana-58684	313	13	k.	k.	PROPN
bibechana-58684	313	14	chaudary	chaudary	PROPN
bibechana-58684	313	15	.	.	PUNCT
bibechana-58684	314	1	molecular	molecular	ADJ
bibechana-58684	314	2	structure	structure	NOUN
bibechana-58684	314	3	,	,	PUNCT
bibechana-58684	314	4	homo	homo	NOUN
bibechana-58684	314	5	-	-	PUNCT
bibechana-58684	314	6	lumo	lumo	NOUN
bibechana-58684	314	7	and	and	CCONJ
bibechana-58684	314	8	vibrational	vibrational	ADJ
bibechana-58684	314	9	analysis	analysis	NOUN
bibechana-58684	314	10	of	of	ADP
bibechana-58684	314	11	ergoline	ergoline	NOUN
bibechana-58684	314	12	by	by	ADP
bibechana-58684	314	13	dft	dft	PROPN
bibechana-58684	314	14	.	.	PUNCT
bibechana-58684	314	15	scientific	scientific	ADJ
bibechana-58684	314	16	world	world	NOUN
bibechana-58684	314	17	,	,	PUNCT
bibechana-58684	314	18	14:21–30	14:21–30	NUM
bibechana-58684	314	19	,	,	PUNCT
bibechana-58684	314	20	2021	2021	NUM
bibechana-58684	314	21	.	.	PUNCT
bibechana-58684	315	1	[	[	X
bibechana-58684	315	2	24	24	NUM
bibechana-58684	315	3	]	]	PUNCT
bibechana-58684	315	4	s.	s.	PROPN
bibechana-58684	315	5	k.	k.	PROPN
bibechana-58684	315	6	parida	parida	PROPN
bibechana-58684	315	7	,	,	PUNCT
bibechana-58684	315	8	d.	d.	PROPN
bibechana-58684	315	9	behera	behera	PROPN
bibechana-58684	315	10	,	,	PUNCT
bibechana-58684	315	11	and	and	CCONJ
bibechana-58684	315	12	s.	s.	PROPN
bibechana-58684	315	13	sahu	sahu	PROPN
bibechana-58684	315	14	.	.	PUNCT
bibechana-58684	316	1	a	a	DET
bibechana-58684	316	2	computational	computational	ADJ
bibechana-58684	316	3	quantum	quantum	ADJ
bibechana-58684	316	4	chemical	chemical	NOUN
bibechana-58684	316	5	and	and	CCONJ
bibechana-58684	316	6	polarizability	polarizability	NOUN
bibechana-58684	316	7	calculations	calculation	NOUN
bibechana-58684	316	8	of	of	ADP
bibechana-58684	316	9	liquid	liquid	ADJ
bibechana-58684	316	10	crystal	crystal	NOUN
bibechana-58684	316	11	4	4	NUM
bibechana-58684	316	12	-	-	PUNCT
bibechana-58684	316	13	cyano-4pentylbiphenyl	cyano-4pentylbiphenyl	NOUN
bibechana-58684	316	14	with	with	ADP
bibechana-58684	316	15	water	water	NOUN
bibechana-58684	316	16	molecule	molecule	NOUN
bibechana-58684	316	17	(	(	PUNCT
bibechana-58684	316	18	h2o	h2o	PROPN
bibechana-58684	316	19	)	)	PUNCT
bibechana-58684	316	20	.	.	PUNCT
bibechana-58684	317	1	j.	j.	PROPN
bibechana-58684	317	2	mol	mol	PROPN
bibechana-58684	317	3	.	.	PROPN
bibechana-58684	317	4	struct	struct	NOUN
bibechana-58684	317	5	.	.	PUNCT
bibechana-58684	317	6	,	,	PUNCT
bibechana-58684	317	7	1227:129568–129572	1227:129568–129572	NUM
bibechana-58684	317	8	,	,	PUNCT
bibechana-58684	317	9	2021	2021	NUM
bibechana-58684	317	10	.	.	PUNCT
bibechana-58684	318	1	[	[	X
bibechana-58684	318	2	25	25	NUM
bibechana-58684	318	3	]	]	PUNCT
bibechana-58684	318	4	r.	r.	PROPN
bibechana-58684	318	5	g.	g.	PROPN
bibechana-58684	318	6	parr	parr	PROPN
bibechana-58684	318	7	and	and	CCONJ
bibechana-58684	318	8	w.	w.	PROPN
bibechana-58684	318	9	yang	yang	PROPN
bibechana-58684	318	10	.	.	PUNCT
bibechana-58684	319	1	density	density	PROPN
bibechana-58684	319	2	function	function	NOUN
bibechana-58684	319	3	theory	theory	NOUN
bibechana-58684	319	4	of	of	ADP
bibechana-58684	319	5	atoms	atom	NOUN
bibechana-58684	319	6	and	and	CCONJ
bibechana-58684	319	7	molecules	molecule	NOUN
bibechana-58684	319	8	.	.	PUNCT
bibechana-58684	320	1	1989	1989	NUM
bibechana-58684	320	2	.	.	PUNCT
bibechana-58684	321	1	[	[	X
bibechana-58684	321	2	26	26	NUM
bibechana-58684	321	3	]	]	PUNCT
bibechana-58684	321	4	r.	r.	PROPN
bibechana-58684	321	5	g.	g.	PROPN
bibechana-58684	321	6	pearson	pearson	PROPN
bibechana-58684	321	7	.	.	PUNCT
bibechana-58684	322	1	hard	hard	ADJ
bibechana-58684	322	2	and	and	CCONJ
bibechana-58684	322	3	soft	soft	ADJ
bibechana-58684	322	4	acids	acid	NOUN
bibechana-58684	322	5	bases	basis	NOUN
bibechana-58684	322	6	.	.	PUNCT
bibechana-58684	323	1	j.	j.	PROPN
bibechana-58684	323	2	am	am	PROPN
bibechana-58684	323	3	.	.	PUNCT
bibechana-58684	324	1	chem	chem	NOUN
bibechana-58684	324	2	.	.	PUNCT
bibechana-58684	325	1	soc	soc	PROPN
bibechana-58684	325	2	.	.	PUNCT
bibechana-58684	325	3	,	,	PUNCT
bibechana-58684	325	4	85(22):3533–3539	85(22):3533–3539	NUM
bibechana-58684	325	5	,	,	PUNCT
bibechana-58684	325	6	1963	1963	NUM
bibechana-58684	325	7	.	.	PUNCT
bibechana-58684	326	1	susmita	susmita	PROPN
bibechana-58684	326	2	limbu	limbu	PROPN
bibechana-58684	326	3	et	et	PROPN
bibechana-58684	326	4	al./	al./	ADV
bibechana-58684	326	5	bibechana	bibechana	PROPN
bibechana-58684	326	6	21	21	NUM
bibechana-58684	326	7	(	(	PUNCT
bibechana-58684	326	8	2024	2024	NUM
bibechana-58684	326	9	)	)	PUNCT
bibechana-58684	326	10	23	23	NUM
bibechana-58684	326	11	-	-	SYM
bibechana-58684	326	12	36	36	NUM
bibechana-58684	326	13	36	36	NUM
bibechana-58684	327	1	[	[	X
bibechana-58684	327	2	27	27	NUM
bibechana-58684	327	3	]	]	PUNCT
bibechana-58684	327	4	s.	s.	PROPN
bibechana-58684	327	5	seshadri	seshadri	PROPN
bibechana-58684	327	6	and	and	CCONJ
bibechana-58684	327	7	m.	m.	PROPN
bibechana-58684	327	8	p.	p.	PROPN
bibechana-58684	327	9	rasheed	rasheed	PROPN
bibechana-58684	327	10	.	.	PUNCT
bibechana-58684	328	1	simulation	simulation	NOUN
bibechana-58684	328	2	of	of	ADP
bibechana-58684	328	3	ft	ft	PROPN
bibechana-58684	328	4	-	-	PUNCT
bibechana-58684	328	5	ir	ir	PROPN
bibechana-58684	328	6	and	and	CCONJ
bibechana-58684	328	7	ft	ft	NOUN
bibechana-58684	328	8	-	-	PUNCT
bibechana-58684	328	9	raman	raman	NOUN
bibechana-58684	328	10	spectra	spectra	NOUN
bibechana-58684	328	11	based	base	VERB
bibechana-58684	328	12	on	on	ADP
bibechana-58684	328	13	scaled	scale	VERB
bibechana-58684	328	14	dft	dft	PROPN
bibechana-58684	328	15	calculations	calculation	NOUN
bibechana-58684	328	16	,	,	PUNCT
bibechana-58684	328	17	vibrational	vibrational	ADJ
bibechana-58684	328	18	assignment	assignment	NOUN
bibechana-58684	328	19	,	,	PUNCT
bibechana-58684	328	20	hyper	hyper	ADJ
bibechana-58684	328	21	polarizability	polarizability	NOUN
bibechana-58684	328	22	,	,	PUNCT
bibechana-58684	328	23	nmr	nmr	NOUN
bibechana-58684	328	24	chemical	chemical	NOUN
bibechana-58684	328	25	shifts	shift	NOUN
bibechana-58684	328	26	and	and	CCONJ
bibechana-58684	328	27	homolumo	homolumo	ADJ
bibechana-58684	328	28	analysis	analysis	NOUN
bibechana-58684	328	29	of	of	ADP
bibechana-58684	328	30	1	1	NUM
bibechana-58684	328	31	-	-	PUNCT
bibechana-58684	328	32	chloro-4	chloro-4	PRON
bibechana-58684	328	33	-	-	PUNCT
bibechana-58684	328	34	nitrobenzene	nitrobenzene	NOUN
bibechana-58684	328	35	.	.	PUNCT
bibechana-58684	329	1	int	int	NOUN
bibechana-58684	329	2	.	.	PUNCT
bibechana-58684	330	1	j.	j.	PROPN
bibechana-58684	330	2	res	res	PROPN
bibechana-58684	330	3	.	.	PUNCT
bibechana-58684	331	1	appl	appl	PROPN
bibechana-58684	331	2	.	.	PUNCT
bibechana-58684	332	1	sci	sci	PROPN
bibechana-58684	332	2	.	.	PROPN
bibechana-58684	332	3	&	&	CCONJ
bibechana-58684	332	4	eng	eng	PROPN
bibechana-58684	332	5	.	.	PUNCT
bibechana-58684	332	6	tech	tech	PROPN
bibechana-58684	332	7	.	.	PUNCT
bibechana-58684	332	8	,	,	PUNCT
bibechana-58684	332	9	4(viii):632	4(viii):632	PROPN
bibechana-58684	332	10	–	–	PUNCT
bibechana-58684	332	11	649	649	NUM
bibechana-58684	332	12	,	,	PUNCT
bibechana-58684	332	13	2017	2017	NUM
bibechana-58684	332	14	.	.	PUNCT
bibechana-58684	333	1	[	[	X
bibechana-58684	333	2	28	28	NUM
bibechana-58684	333	3	]	]	X
bibechana-58684	333	4	r.	r.	PROPN
bibechana-58684	333	5	pelalak	pelalak	PROPN
bibechana-58684	333	6	,	,	PUNCT
bibechana-58684	333	7	r.	r.	PROPN
bibechana-58684	333	8	soltani	soltani	PROPN
bibechana-58684	333	9	,	,	PUNCT
bibechana-58684	333	10	z.	z.	PROPN
bibechana-58684	333	11	heidari	heidari	PROPN
bibechana-58684	333	12	,	,	PUNCT
bibechana-58684	333	13	r.	r.	PROPN
bibechana-58684	333	14	e.	e.	PROPN
bibechana-58684	333	15	malekshah	malekshah	PROPN
bibechana-58684	333	16	,	,	PUNCT
bibechana-58684	333	17	m.	m.	NOUN
bibechana-58684	333	18	aallaei	aallaei	PROPN
bibechana-58684	333	19	,	,	PUNCT
bibechana-58684	333	20	a.	a.	NOUN
bibechana-58684	333	21	marjani	marjani	PROPN
bibechana-58684	333	22	,	,	PUNCT
bibechana-58684	333	23	m.	m.	NOUN
bibechana-58684	333	24	rezakazemi	rezakazemi	PROPN
bibechana-58684	333	25	,	,	PUNCT
bibechana-58684	333	26	t.	t.	PROPN
bibechana-58684	333	27	a.	a.	NOUN
bibechana-58684	333	28	kurniawan	kurniawan	PROPN
bibechana-58684	333	29	,	,	PUNCT
bibechana-58684	333	30	and	and	CCONJ
bibechana-58684	333	31	s.	s.	PROPN
bibechana-58684	333	32	shirazian	shirazian	PROPN
bibechana-58684	333	33	.	.	PUNCT
bibechana-58684	334	1	molecular	molecular	ADJ
bibechana-58684	334	2	dynamics	dynamic	NOUN
bibechana-58684	334	3	simulation	simulation	NOUN
bibechana-58684	334	4	of	of	ADP
bibechana-58684	334	5	novel	novel	NOUN
bibechana-58684	334	6	diaminofunctionalized	diaminofunctionalize	VERB
bibechana-58684	334	7	hollow	hollow	ADJ
bibechana-58684	334	8	mesosilica	mesosilica	NOUN
bibechana-58684	334	9	spheres	sphere	NOUN
bibechana-58684	334	10	for	for	ADP
bibechana-58684	334	11	adsorption	adsorption	NOUN
bibechana-58684	334	12	of	of	ADP
bibechana-58684	334	13	dyes	dye	NOUN
bibechana-58684	334	14	from	from	ADP
bibechana-58684	334	15	synthetic	synthetic	ADJ
bibechana-58684	334	16	wastewater	wastewater	NOUN
bibechana-58684	334	17	.	.	PUNCT
bibechana-58684	335	1	j.	j.	PROPN
bibechana-58684	335	2	mol	mol	PROPN
bibechana-58684	335	3	.	.	PROPN
bibechana-58684	335	4	liq	liq	PROPN
bibechana-58684	335	5	.	.	PROPN
bibechana-58684	335	6	,	,	PUNCT
bibechana-58684	335	7	322	322	NUM
bibechana-58684	335	8	,	,	PUNCT
bibechana-58684	335	9	2021	2021	NUM
bibechana-58684	335	10	.	.	PUNCT
bibechana-58684	336	1	[	[	X
bibechana-58684	336	2	29	29	NUM
bibechana-58684	336	3	]	]	X
bibechana-58684	336	4	m.	m.	NOUN
bibechana-58684	336	5	shaibuna	shaibuna	PROPN
bibechana-58684	336	6	,	,	PUNCT
bibechana-58684	336	7	m.	m.	PROPN
bibechana-58684	336	8	j.	j.	PROPN
bibechana-58684	336	9	k.	k.	PROPN
bibechana-58684	336	10	kuniyil	kuniyil	PROPN
bibechana-58684	336	11	,	,	PUNCT
bibechana-58684	336	12	and	and	CCONJ
bibechana-58684	336	13	k.	k.	PROPN
bibechana-58684	336	14	sreekumar	sreekumar	PROPN
bibechana-58684	336	15	.	.	PUNCT
bibechana-58684	337	1	deep	deep	ADJ
bibechana-58684	337	2	eutectic	eutectic	ADJ
bibechana-58684	337	3	solvent	solvent	NOUN
bibechana-58684	337	4	assisted	assist	VERB
bibechana-58684	337	5	synthesis	synthesis	NOUN
bibechana-58684	337	6	of	of	ADP
bibechana-58684	337	7	dihydropyrimidinones	dihydropyrimidinone	NOUN
bibechana-58684	337	8	/	/	SYM
bibechana-58684	337	9	thiones	thione	NOUN
bibechana-58684	337	10	via	via	ADP
bibechana-58684	337	11	biginelli	biginelli	PROPN
bibechana-58684	337	12	reaction	reaction	NOUN
bibechana-58684	337	13	:	:	PUNCT
bibechana-58684	337	14	theoretical	theoretical	ADJ
bibechana-58684	337	15	investigations	investigation	NOUN
bibechana-58684	337	16	on	on	ADP
bibechana-58684	337	17	their	their	PRON
bibechana-58684	337	18	electronic	electronic	ADJ
bibechana-58684	337	19	and	and	CCONJ
bibechana-58684	337	20	global	global	ADJ
bibechana-58684	337	21	reactivity	reactivity	NOUN
bibechana-58684	337	22	descriptors	descriptor	NOUN
bibechana-58684	337	23	.	.	PUNCT
bibechana-58684	338	1	new	new	ADJ
bibechana-58684	338	2	j.	j.	PROPN
bibechana-58684	338	3	chem	chem	PROPN
bibechana-58684	338	4	.	.	PUNCT
bibechana-58684	338	5	,	,	PUNCT
bibechana-58684	338	6	2021	2021	NUM
bibechana-58684	338	7	.	.	PUNCT
bibechana-58684	339	1	[	[	X
bibechana-58684	339	2	30	30	NUM
bibechana-58684	339	3	]	]	PUNCT
bibechana-58684	339	4	r.	r.	PROPN
bibechana-58684	339	5	yankova	yankova	PROPN
bibechana-58684	339	6	,	,	PUNCT
bibechana-58684	339	7	s.	s.	PROPN
bibechana-58684	339	8	genieva	genieva	PROPN
bibechana-58684	339	9	,	,	PUNCT
bibechana-58684	339	10	n.	n.	PROPN
bibechana-58684	339	11	halachev	halachev	PROPN
bibechana-58684	339	12	,	,	PUNCT
bibechana-58684	339	13	and	and	CCONJ
bibechana-58684	339	14	g.	g.	PROPN
bibechana-58684	339	15	dimitrova	dimitrova	PROPN
bibechana-58684	339	16	.	.	PUNCT
bibechana-58684	340	1	molecular	molecular	ADJ
bibechana-58684	340	2	structure	structure	NOUN
bibechana-58684	340	3	,	,	PUNCT
bibechana-58684	340	4	vibrational	vibrational	ADJ
bibechana-58684	340	5	spectra	spectra	NOUN
bibechana-58684	340	6	,	,	PUNCT
bibechana-58684	340	7	mep	mep	PROPN
bibechana-58684	340	8	,	,	PUNCT
bibechana-58684	340	9	homo	homo	NOUN
bibechana-58684	340	10	-	-	PUNCT
bibechana-58684	340	11	lumo	lumo	NOUN
bibechana-58684	340	12	,	,	PUNCT
bibechana-58684	340	13	and	and	CCONJ
bibechana-58684	340	14	nbo	nbo	VERB
bibechana-58684	340	15	analysis	analysis	NOUN
bibechana-58684	340	16	of	of	ADP
bibechana-58684	340	17	hf(seo3)(seo4)(h2o)4	hf(seo3)(seo4)(h2o)4	PROPN
bibechana-58684	340	18	.	.	PUNCT
bibechana-58684	340	19	journal	journal	PROPN
bibechana-58684	340	20	of	of	ADP
bibechana-58684	340	21	molecular	molecular	ADJ
bibechana-58684	340	22	structure	structure	NOUN
bibechana-58684	340	23	,	,	PUNCT
bibechana-58684	340	24	1106:82–88	1106:82–88	NUM
bibechana-58684	340	25	,	,	PUNCT
bibechana-58684	340	26	2016	2016	NUM
bibechana-58684	340	27	.	.	PUNCT
bibechana-58684	341	1	[	[	X
bibechana-58684	341	2	31	31	NUM
bibechana-58684	341	3	]	]	PUNCT
bibechana-58684	341	4	t.	t.	NOUN
bibechana-58684	341	5	brinck	brinck	NOUN
bibechana-58684	341	6	and	and	CCONJ
bibechana-58684	341	7	j.	j.	PROPN
bibechana-58684	341	8	h.	h.	PROPN
bibechana-58684	341	9	stenlid	stenlid	PROPN
bibechana-58684	341	10	.	.	PUNCT
bibechana-58684	342	1	the	the	DET
bibechana-58684	342	2	molecular	molecular	ADJ
bibechana-58684	342	3	surface	surface	NOUN
bibechana-58684	342	4	property	property	NOUN
bibechana-58684	342	5	approach	approach	NOUN
bibechana-58684	342	6	:	:	PUNCT
bibechana-58684	342	7	a	a	DET
bibechana-58684	342	8	guide	guide	NOUN
bibechana-58684	342	9	to	to	ADP
bibechana-58684	342	10	chemical	chemical	ADJ
bibechana-58684	342	11	interactions	interaction	NOUN
bibechana-58684	342	12	in	in	ADP
bibechana-58684	342	13	chemistry	chemistry	NOUN
bibechana-58684	342	14	,	,	PUNCT
bibechana-58684	342	15	medicine	medicine	NOUN
bibechana-58684	342	16	,	,	PUNCT
bibechana-58684	342	17	and	and	CCONJ
bibechana-58684	342	18	material	material	NOUN
bibechana-58684	342	19	science	science	NOUN
bibechana-58684	342	20	.	.	PUNCT
bibechana-58684	343	1	advance	advance	NOUN
bibechana-58684	343	2	theory	theory	NOUN
bibechana-58684	343	3	and	and	CCONJ
bibechana-58684	343	4	simulations	simulation	NOUN
bibechana-58684	343	5	,	,	PUNCT
bibechana-58684	343	6	2(1):1800149	2(1):1800149	NOUN
bibechana-58684	343	7	,	,	PUNCT
bibechana-58684	343	8	2019	2019	NUM
bibechana-58684	343	9	.	.	PUNCT
bibechana-58684	344	1	[	[	X
bibechana-58684	344	2	32	32	NUM
bibechana-58684	344	3	]	]	X
bibechana-58684	344	4	n.	n.	PROPN
bibechana-58684	344	5	m.	m.	PROPN
bibechana-58684	344	6	o’boyle	o’boyle	PROPN
bibechana-58684	344	7	,	,	PUNCT
bibechana-58684	344	8	a.	a.	PROPN
bibechana-58684	344	9	l.	l.	PROPN
bibechana-58684	344	10	tenderholt	tenderholt	PROPN
bibechana-58684	344	11	,	,	PUNCT
bibechana-58684	344	12	and	and	CCONJ
bibechana-58684	344	13	k.	k.	PROPN
bibechana-58684	344	14	m.	m.	PROPN
bibechana-58684	344	15	langer	langer	PROPN
bibechana-58684	344	16	.	.	PUNCT
bibechana-58684	345	1	cclib	cclib	PROPN
bibechana-58684	345	2	:	:	PUNCT
bibechana-58684	345	3	a	a	DET
bibechana-58684	345	4	library	library	NOUN
bibechana-58684	345	5	for	for	ADP
bibechana-58684	345	6	packageindependent	packageindependent	NOUN
bibechana-58684	345	7	computational	computational	ADJ
bibechana-58684	345	8	chemistry	chemistry	NOUN
bibechana-58684	345	9	algorithms	algorithm	NOUN
bibechana-58684	345	10	.	.	PUNCT
bibechana-58684	346	1	j.	j.	PROPN
bibechana-58684	346	2	comput	comput	PROPN
bibechana-58684	346	3	.	.	PUNCT
bibechana-58684	347	1	chem	chem	PROPN
bibechana-58684	347	2	.	.	PUNCT
bibechana-58684	347	3	,	,	PUNCT
bibechana-58684	347	4	29(5):839–845	29(5):839–845	PROPN
bibechana-58684	347	5	,	,	PUNCT
bibechana-58684	347	6	2008	2008	NUM
bibechana-58684	347	7	.	.	PUNCT
bibechana-58684	348	1	[	[	X
bibechana-58684	348	2	33	33	NUM
bibechana-58684	348	3	]	]	PUNCT
bibechana-58684	348	4	m.	m.	NOUN
bibechana-58684	348	5	chen	chen	PROPN
bibechana-58684	348	6	,	,	PUNCT
bibechana-58684	348	7	u.	u.	PROPN
bibechana-58684	348	8	v.	v.	PROPN
bibechana-58684	348	9	waghmare	waghmare	PROPN
bibechana-58684	348	10	,	,	PUNCT
bibechana-58684	348	11	c.	c.	PROPN
bibechana-58684	348	12	m.	m.	NOUN
bibechana-58684	348	13	friend	friend	NOUN
bibechana-58684	348	14	,	,	PUNCT
bibechana-58684	348	15	and	and	CCONJ
bibechana-58684	348	16	f.	f.	PROPN
bibechana-58684	348	17	kaxiras	kaxiras	PROPN
bibechana-58684	348	18	.	.	PUNCT
bibechana-58684	349	1	a	a	DET
bibechana-58684	349	2	density	density	NOUN
bibechana-58684	349	3	functional	functional	ADJ
bibechana-58684	349	4	study	study	NOUN
bibechana-58684	349	5	of	of	ADP
bibechana-58684	349	6	clean	clean	ADJ
bibechana-58684	349	7	and	and	CCONJ
bibechana-58684	349	8	hydrogen	hydrogen	NOUN
bibechana-58684	349	9	-	-	PUNCT
bibechana-58684	349	10	covered	cover	VERB
bibechana-58684	349	11	-moo3	-moo3	PUNCT
bibechana-58684	349	12	(	(	PUNCT
bibechana-58684	349	13	010	010	NUM
bibechana-58684	349	14	):	):	PUNCT
bibechana-58684	349	15	electronic	electronic	ADJ
bibechana-58684	349	16	structure	structure	NOUN
bibechana-58684	349	17	and	and	CCONJ
bibechana-58684	349	18	surface	surface	NOUN
bibechana-58684	349	19	relaxation	relaxation	NOUN
bibechana-58684	349	20	.	.	PUNCT
bibechana-58684	350	1	j.	j.	PROPN
bibechana-58684	350	2	chem	chem	PROPN
bibechana-58684	350	3	.	.	PUNCT
bibechana-58684	351	1	phys	phy	NOUN
bibechana-58684	351	2	.	.	PUNCT
bibechana-58684	351	3	,	,	PUNCT
bibechana-58684	351	4	109:6680–6854	109:6680–6854	NUM
bibechana-58684	351	5	,	,	PUNCT
bibechana-58684	351	6	1998	1998	NUM
bibechana-58684	351	7	.	.	PUNCT
bibechana-58684	352	1	[	[	X
bibechana-58684	352	2	34	34	NUM
bibechana-58684	352	3	]	]	PUNCT
bibechana-58684	352	4	t.	t.	PROPN
bibechana-58684	352	5	a.	a.	NOUN
bibechana-58684	352	6	hajam	hajam	PROPN
bibechana-58684	352	7	,	,	PUNCT
bibechana-58684	352	8	h.	h.	PROPN
bibechana-58684	352	9	sallem	sallem	NOUN
bibechana-58684	352	10	,	,	PUNCT
bibechana-58684	352	11	m.	m.	NOUN
bibechana-58684	352	12	s.	s.	PROPN
bibechana-58684	352	13	a.	a.	PROPN
bibechana-58684	352	14	padhusha	padhusha	PROPN
bibechana-58684	352	15	,	,	PUNCT
bibechana-58684	352	16	and	and	CCONJ
bibechana-58684	352	17	k.	k.	PROPN
bibechana-58684	352	18	k.	k.	PROPN
bibechana-58684	353	1	mohammed	mohammed	PROPN
bibechana-58684	353	2	ameen	ameen	PROPN
bibechana-58684	353	3	.	.	PUNCT
bibechana-58684	354	1	synthesis	synthesis	NOUN
bibechana-58684	354	2	,	,	PUNCT
bibechana-58684	354	3	quantum	quantum	ADJ
bibechana-58684	354	4	chemical	chemical	NOUN
bibechana-58684	354	5	calculations	calculation	NOUN
bibechana-58684	354	6	and	and	CCONJ
bibechana-58684	354	7	molecular	molecular	ADJ
bibechana-58684	354	8	docking	docking	NOUN
bibechana-58684	354	9	studies	study	NOUN
bibechana-58684	354	10	of	of	ADP
bibechana-58684	354	11	2	2	NUM
bibechana-58684	354	12	-	-	PUNCT
bibechana-58684	354	13	ethoxy-4[(2trifluoromethyl	ethoxy-4[(2trifluoromethyl	NOUN
bibechana-58684	354	14	-	-	PUNCT
bibechana-58684	354	15	phenylimino	phenylimino	NOUN
bibechana-58684	354	16	)	)	PUNCT
bibechana-58684	354	17	methyl	methyl	NOUN
bibechana-58684	354	18	]	]	PUNCT
bibechana-58684	354	19	.	.	PUNCT
bibechana-58684	355	1	mol	mol	PROPN
bibechana-58684	355	2	.	.	PUNCT
bibechana-58684	356	1	phys	phy	NOUN
bibechana-58684	356	2	.	.	PUNCT
bibechana-58684	356	3	,	,	PUNCT
bibechana-58684	356	4	118(24):1–19	118(24):1–19	NOUN
bibechana-58684	356	5	,	,	PUNCT
bibechana-58684	356	6	2020	2020	NUM
bibechana-58684	356	7	.	.	PUNCT
bibechana-58684	357	1	introduction	introduction	NOUN
bibechana-58684	357	2	methodology	methodology	NOUN
bibechana-58684	357	3	–	–	PUNCT
bibechana-58684	357	4	computational	computational	ADJ
bibechana-58684	357	5	details	detail	NOUN
bibechana-58684	357	6	results	result	NOUN
bibechana-58684	357	7	and	and	CCONJ
bibechana-58684	357	8	discussion	discussion	NOUN
bibechana-58684	357	9	geometry	geometry	NOUN
bibechana-58684	357	10	optimization	optimization	NOUN
bibechana-58684	357	11	vibrational	vibrational	NOUN
bibechana-58684	357	12	analysis	analysis	NOUN
bibechana-58684	357	13	thermodynamic	thermodynamic	ADJ
bibechana-58684	357	14	analysis	analysis	NOUN
bibechana-58684	357	15	homo	homo	ADJ
bibechana-58684	357	16	-	-	PUNCT
bibechana-58684	357	17	lumo	lumo	NOUN
bibechana-58684	357	18	analysis	analysis	NOUN
bibechana-58684	357	19	electrostatic	electrostatic	ADJ
bibechana-58684	357	20	potential	potential	NOUN
bibechana-58684	357	21	(	(	PUNCT
bibechana-58684	357	22	esp	esp	ADJ
bibechana-58684	357	23	)	)	PUNCT
bibechana-58684	357	24	surfaces	surface	NOUN
bibechana-58684	357	25	,	,	PUNCT
bibechana-58684	357	26	molecular	molecular	ADJ
bibechana-58684	357	27	electrostatic	electrostatic	ADJ
bibechana-58684	357	28	potential	potential	NOUN
bibechana-58684	357	29	(	(	PUNCT
bibechana-58684	357	30	mep	mep	PROPN
bibechana-58684	357	31	)	)	PUNCT
bibechana-58684	357	32	and	and	CCONJ
bibechana-58684	357	33	electron	electron	NOUN
bibechana-58684	357	34	density	density	NOUN
bibechana-58684	357	35	(	(	PUNCT
bibechana-58684	357	36	ed	ed	NOUN
bibechana-58684	357	37	)	)	PUNCT
bibechana-58684	357	38	density	density	NOUN
bibechana-58684	357	39	of	of	ADP
bibechana-58684	357	40	state	state	NOUN
bibechana-58684	357	41	(	(	PUNCT
bibechana-58684	357	42	dos	dos	PROPN
bibechana-58684	357	43	)	)	PUNCT
bibechana-58684	357	44	conclusion	conclusion	NOUN