Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations
| Autor: | S. Gunasekaran, M. Suhasini, G.R. Ramkumaar, E. Sailatha |
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| Rok vydání: | 2015 |
| Předmět: |
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Molecular Proton Magnetic Resonance Spectroscopy Molecular Conformation Ab initio Analytical chemistry Electrons Electronic structure Spectrum Analysis Raman Vibration Analytical Chemistry Electricity Spectroscopy Fourier Transform Infrared Physics::Atomic and Molecular Clusters Molecule Carbon-13 Magnetic Resonance Spectroscopy Physics::Chemical Physics Instrumentation HOMO/LUMO Spectroscopy Chemistry Chemical shift Bond order Atomic and Molecular Physics and Optics Carbamazepine Proton NMR Anisotropy Quantum Theory Thermodynamics Physical chemistry Density functional theory |
| Zdroj: | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy. 141:252-262 |
| ISSN: | 1386-1425 |
| DOI: | 10.1016/j.saa.2015.01.059 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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