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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Suhasini, M. Gunasekaran, S. Sailatha, E. Ramkumaar, G. R. |
| Description | Country affiliation: India Author Affiliation: Suhasini M ( PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.); Sailatha E ( PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.); Gunasekaran S ( Research and Development, St. Peter's Institute of Higher Education and Research, St. Peter's University, Avadi, Chennai 600054, TN, India.); Ramkumaar GR ( Department of Physics, C. Kandaswami Naidu College for Men in Anna Nagar East, Chennai 600102, TN, India. Electronic address: gr.ramkumaar@yahoo.com.) |
| Abstract | 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 λmax 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. |
| ISSN | 13861425 |
| Volume Number | 141 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2015-04-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Carbamazepine Chemistry Models, Molecular Quantum Theory Spectrum Analysis, Raman Anisotropy Carbon-13 Magnetic Resonance Spectroscopy Electricity Electrons Molecular Conformation Proton Magnetic Resonance Spectroscopy Spectroscopy, Fourier Transform Infrared Thermodynamics Vibration Journal Article Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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