Molecular Geometry, Vibrational Assignments, HOMO-LUMO, Mulliken's charge analysis and DFT Calculations of 2-(2-Phenylaminothiazole-5-oyl)1-methyl-6-methylbenzimidazole

Abstract

The vibrational wave numbers of 2-(2-phenylaminothiazol-5-oyl)-1-methyl-6-methylbenzimidazole were calculated using B3LYP/6–31G basis set and calculations are used to assign vibrational bands obtained experimentally. The B3LYP method is able to predict vibrational frequencies and structural parameters. The optimized molecular geometry, bond lengths, bond angles, dihedral angles and harmonic vibrational wave numbers of the titled Compound have been investigated by Density Functional Theory (DFT) method. The geometries obtained from DFT method is found to be in good agreement with experimental data. The Mulliken population analysis on atomic charges has been computed using DFT calculations. Energetics of the Highest Occupied Molecular Orbital (HOMO) and Lowest unoccupied Molecular (LUMO) of the molecule were calculated using the Gaussian 09 software package.