Computational study of effect of solvents on vibrational spectra of coumarin 500
Randhir Singh
1
,
Prabhjot Kaur
2
,
Ritika Sachdeva
2
,
Jaipratap Singh Grewal
3
,
V.G Sathe
4
,
G.S.S. Saini
2
1
Applied Science Department, Guru Nanak Dev Engineering College, Ludhiana, 141006, India
|
3
Sacred Heart Convent School, Ludhiana 141001, India
|
4
DAE-UGC CSR, University Campus, Khandwa Road, Indore, India
|
Publication type: Journal Article
Publication date: 2018-04-01
scimago Q2
wos Q3
SJR: 0.439
CiteScore: 4.7
Impact factor: 2.8
ISSN: 2210271X
Biochemistry
Physical and Theoretical Chemistry
Condensed Matter Physics
Abstract
Optimized structure of coumarin 500 has been obtained in gas phase and in solvents like methanol, ethanol, dimethyl sulfoxide and CCl4 using density functional theory calculations with B3LYP/6–311 + G(d, p) functionals. The calculated frequencies of certain vibrational bands of coumarin 500 are observed to shift in solvents. To understand the origin of these shifts, HOMO-LUMO analysis of ultra-violet visible spectra of coumarin 500 has been carried out in different solvents. The detailed study of charge transfer interactions in coumarin 500 is done using natural bonding orbital and molecular electrostatic potential analysis. Assignments of various vibrational bands have been obtained and effect of charge transfer interactions in solvents on these bands has been studied.
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Singh R. et al. Computational study of effect of solvents on vibrational spectra of coumarin 500 // Computational and Theoretical Chemistry. 2018. Vol. 1130. pp. 46-57.
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Singh R., Kaur P., Sachdeva R., Grewal J. S., Sathe V., Saini G. Computational study of effect of solvents on vibrational spectra of coumarin 500 // Computational and Theoretical Chemistry. 2018. Vol. 1130. pp. 46-57.
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TY - JOUR
DO - 10.1016/j.comptc.2018.03.008
UR - https://doi.org/10.1016/j.comptc.2018.03.008
TI - Computational study of effect of solvents on vibrational spectra of coumarin 500
T2 - Computational and Theoretical Chemistry
AU - Singh, Randhir
AU - Kaur, Prabhjot
AU - Sachdeva, Ritika
AU - Grewal, Jaipratap Singh
AU - Sathe, V.G
AU - Saini, G.S.S.
PY - 2018
DA - 2018/04/01
PB - Elsevier
SP - 46-57
VL - 1130
SN - 2210-271X
ER -
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BibTex (up to 50 authors)
Copy
@article{2018_Singh,
author = {Randhir Singh and Prabhjot Kaur and Ritika Sachdeva and Jaipratap Singh Grewal and V.G Sathe and G.S.S. Saini},
title = {Computational study of effect of solvents on vibrational spectra of coumarin 500},
journal = {Computational and Theoretical Chemistry},
year = {2018},
volume = {1130},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016/j.comptc.2018.03.008},
pages = {46--57},
doi = {10.1016/j.comptc.2018.03.008}
}