title: Spectroscopic investigations, quantum chemical calculations, HOMO-LUMO and NBO/NLMO analysis of 4-pyridinecarbohydrazide.
abstract: The FT-IR and FT-Raman spectra of 4-pyridinecarbohydrazide have been recorded. 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 DFT-B3LYP gradient 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.forename: R
authors.initials: R
authors.lastname: John Xavier
mesh_terms: D004583:Electrons; D019277:Entropy; D006834:Hydrazines / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D011725:Pyridines / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: C586966:4-pyridinecarbohydrazide; D006834:Hydrazines; D011725:Pyridines
keywords: 4-Pyridinecarbohydrazide; FT-IR; FT-Raman; NBO; NLMO; NMR