Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, volume 141, pages 252-262
Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.
1
PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.
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2
Research and Development St. Peter’s Institute of Higher Education and Research, St. Peter’s University, Avadi, Chennai 600054, TN, India
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3
Department of Physics, C. Kandaswami Naidu College for Men in Anna Nagar East, Chennai 600102, TN, India
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Publication type: Journal Article
Publication date: 2015-04-01
Quartile SCImago
Q2
Quartile WOS
Q1
Impact factor: 4.4
ISSN: 13861425
Spectroscopy
Analytical Chemistry
Atomic and Molecular Physics, and Optics
Instrumentation
Abstract
• The optimized geometry and vibrational assignments with PED were computed using DFT method. • The HOMO, LUMO energy gap were theoretically predicted. • Hyperpolarizability and NBO analysis of the molecule were studied. • A thermodynamics properties of the title compound was calculated at the different temperatures. • NMR chemical shift of the molecule were studied. A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations – ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV–visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λ max were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree–Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13 C and 1 H NMR chemical shifts of Carbamazepine.
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Citations by publishers
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1 publication, 9.09%
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1 publication, 9.09%
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1 publication, 9.09%
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Taylor & Francis
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Taylor & Francis
1 publication, 9.09%
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- We do not take into account publications that without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Suhasini M. et al. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations. // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2015. Vol. 141. pp. 252-262.
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Suhasini M., Sailatha E., GUNASEKARAN S., Ramkumaar G. R. Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations. // Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 2015. Vol. 141. pp. 252-262.
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TY - JOUR
DO - 10.1016/j.saa.2015.01.059
UR - https://doi.org/10.1016%2Fj.saa.2015.01.059
TI - Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.
T2 - Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
AU - Suhasini, M
AU - Sailatha, E
AU - GUNASEKARAN, S.
AU - Ramkumaar, G R
PY - 2015
DA - 2015/04/01 00:00:00
PB - Elsevier
SP - 252-262
VL - 141
SN - 1386-1425
ER -
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@article{2015_Suhasini,
author = {M Suhasini and E Sailatha and S. GUNASEKARAN and G R Ramkumaar},
title = {Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.},
journal = {Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy},
year = {2015},
volume = {141},
publisher = {Elsevier},
month = {apr},
url = {https://doi.org/10.1016%2Fj.saa.2015.01.059},
pages = {252--262},
doi = {10.1016/j.saa.2015.01.059}
}