title: Quantum chemical computations, vibrational spectroscopic studies, NLO and NBO/NLMO analysis of o-chlorobenzohydrazide.
abstract: The molecular vibrations of o-chlorobenzohydrazide (OCBH) have been investigated in polycrystalline sample, at room temperature, by recording Fourier transform infrared (FT-IR) and FT-Raman spectroscopies. The complete vibrational assignment and analysis of the fundamental modes was carried out using the experimental data and quantum chemical studies. The observed vibrational data were compared with the wavenumbers derived theoretically for the optimized geometry of the compound from the HF and DFT/B3LYP calculations employing 6-311++G(d,p) basis set. The (1)H and (13)C NMR chemical shifts have been simulated. Thermodynamic properties have been calculated at different temperatures. HOMO-LUMO energy gap has been calculated. The intramolecular contacts have been interpreted using Natural Bond Orbital (NBO) and Natural Localized Molecular Orbital (NLMO) analysis.
authors.affiliation: Department of Physics, Jayaram College of Engineering and Technology, Tiruchirappalli 621 014, India.
authors.forename: E
authors.initials: E
authors.lastname: Gobinath
authors.affiliation: PG and Research Department of Physics, Periyar EVR College (Autonomous), Tiruchirappalli 620 023, India. Electronic address: rj_xavier@yahoo.com.
authors.forename: R John
authors.initials: RJ
authors.lastname: Xavier
mesh_terms: D002722:Chlorobenzenes / Q000737:chemistry*; D006834:Hydrazines / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D002722:Chlorobenzenes; D006834:Hydrazines
keywords: FT-IR; FT-Raman; NBO; NLMO; NMR; o-Chlorobenzohydrazide