title: DFT study of conformational and vibrational characteristics of 2-(2-hydroxyphenyl)benzothiazole molecule.
abstract: The conformational and IR and Raman spectral studies of 2-(2-hydroxyphenyl)benzothiazole have been carried out by using the DFT method at the B3LYP/6-311++G(**) level. The detailed vibrational assignments have been done on the basis of calculated potential energy distributions. Comparative studies of molecular geometries, atomic charges and vibrational fundamentals of all the conformers have been made. There are four possible conformers for this molecule. The optimized geometrical parameters obtained by B3LYP/6-311++G(**) method showed good agreement with the experimental X-ray data. The atomic polar tensor (APT) charges, Mulliken atomic charges, natural bond orbital (NBO) analysis and HOMO-LUMO energy gap of HBT and its conformers were also computed.
authors.affiliation: Department of Chemistry, UP (PG) Autonomous College, Varanasi 221002, India.
authors.forename: Urmila
authors.initials: U
authors.lastname: Pandey
authors.affiliation: Lasers and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi 221005, India.
authors.forename: Mayuri
authors.initials: M
authors.lastname: Srivastava
authors.affiliation: Department of Chemistry, UP (PG) Autonomous College, Varanasi 221002, India.
authors.forename: R P
authors.initials: RP
authors.lastname: Singh
authors.affiliation: Lasers and Spectroscopy Laboratory, Department of Physics, Banaras Hindu University, Varanasi 221005, India. Electronic address: rayadav@bhu.ac.in.
authors.forename: R A
authors.initials: RA
authors.lastname: Yadav
mesh_terms: D052160:Benzothiazoles / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D010636:Phenols / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D052160:Benzothiazoles; D010636:Phenols; C070846:2-(2-hydroxyphenyl)benzothiazole
keywords: Conformational study; HOMO–LUMO; NBO analysis; Optimized molecular geometries; Vibrational study