title: Quantum chemical calculations, vibrational studies, HOMO-LUMO and NBO/NLMO analysis of 2-bromo-5-nitrothiazole.
abstract: The complete vibrational assignment and analysis of the fundamental modes of 2-bromo-5-nitrothiazole (BNT) was carried out using the experimental FTIR and FT-Raman 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 ab initio HF and DFT-B3LYP gradient calculations employing 6-311++G(d,p) basis set. Thermodynamic properties like entropy, heat capacity and zero point energy have been calculated for the molecule. 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. Important non-linear properties such as electric dipole moment and first hyperpolarizability of BNT have been computed using B3LYP quantum chemical calculation.
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 John
authors.initials: RJ
authors.lastname: Xavier
mesh_terms: D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D013816:Thermodynamics; D013844:Thiazoles / Q000737:chemistry*; D014732:Vibration; D014961:X-Ray Diffraction
chemical_list: C582222:2-bromo-5-nitrothiazole; C581042:5-nitrothiazole; D013844:Thiazoles