Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol
N. Ramesh Babu
1
,
H. Saleem
2
,
S. Subashchandrabose
3
,
M. Syed Ali Padusha
4
,
S. Bharanidharan
2
1
Dept. of Physics, M.I.E.T. Engineering College, Trichy 620007, Tamil Nadu, India
|
3
Centre for Research and Development, PRIST University, Thanjavuar 613 403, Tamilnadu, India.
|
4
PG and Research Dept. of Chemistry, Jamal Mohamad College (Autonomous), Tirchy 620020, Tamil Nadu, India
|
Publication type: Journal Article
Publication date: 2016-01-01
scimago Q2
wos Q1
SJR: 0.664
CiteScore: 8.5
Impact factor: 4.6
ISSN: 13861425, 18733557
PubMed ID:
26219020
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Abstract
FT-Raman and FT-IR spectra were recorded for1-(5-methyl-[1,3,4]thiadiazol-2-yl)-pyrolidin-2-ol (MTPN) sample in solid state. The equilibrium geometries, harmonic vibrational frequencies, IR and the Raman scattering intensities were computed using DFT/6-311++G (d,p) level. Results obtained at this level of theory were used for a detailed interpretation of the IR and Raman spectra, based on the TED of the normal modes. Molecular parameters such as bond lengths, bond angles and dihedral angles were calculated. The intra-molecular charge transfer was calculated by means of NBO. Hyperconjugative interaction energy was more during the π-π(∗) transition. Energy gap of the molecule has been found using HOMO and LUMO calculation, hence the less band gap, which seems to be more stable.
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11
Total citations:
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Citations from 2024:
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(18.18%)
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Ramesh Babu N. et al. Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2016. Vol. 152. pp. 252-261.
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Ramesh Babu N., Saleem H., Subashchandrabose S., Padusha M. S. A., Bharanidharan S. Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2016. Vol. 152. pp. 252-261.
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TY - JOUR
DO - 10.1016/j.saa.2015.06.112
UR - https://doi.org/10.1016/j.saa.2015.06.112
TI - Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Ramesh Babu, N.
AU - Saleem, H.
AU - Subashchandrabose, S.
AU - Padusha, M. Syed Ali
AU - Bharanidharan, S.
PY - 2016
DA - 2016/01/01
PB - Elsevier
SP - 252-261
VL - 152
PMID - 26219020
SN - 1386-1425
SN - 1873-3557
ER -
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BibTex (up to 50 authors)
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@article{2016_Ramesh Babu,
author = {N. Ramesh Babu and H. Saleem and S. Subashchandrabose and M. Syed Ali Padusha and S. Bharanidharan},
title = {Structural and vibrational studies on 1-(5-methyl-[1,3,4] thiadiazol-2-yl)-pyrolidin-2-ol},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2016},
volume = {152},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016/j.saa.2015.06.112},
pages = {252--261},
doi = {10.1016/j.saa.2015.06.112}
}