title: Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations.
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.
authors: PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.
authors: M
authors: M
authors: Suhasini
authors: PG and Research Department of Physics, Pachaiyappa's College, Chennai 600030, TN, India.
authors: E
authors: E
authors: Sailatha
authors: Research and Development, St. Peter's Institute of Higher Education and Research, St. Peter's University, Avadi, Chennai 600054, TN, India.
authors: S
authors: S
authors: Gunasekaran
authors: Department of Physics, C. Kandaswami Naidu College for Men in Anna Nagar East, Chennai 600102, TN, India. Electronic address: gr.ramkumaar@yahoo.com.
authors: G R
authors: GR
authors: Ramkumaar
mesh_terms: D016880:Anisotropy; D002220:Carbamazepine / Q000737:chemistry*; D066241:Carbon-13 Magnetic Resonance Spectroscopy; D004560:Electricity; D004583:Electrons; D008958:Models, Molecular; D008968:Molecular Conformation; D066244:Proton Magnetic Resonance Spectroscopy; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002220:Carbamazepine
keywords: Carbamazepine; DFT; RHF; UV; Vibrational spectra