Vibrational spectroscopic studies, HOMO-LUMO, conformational, atomic charge and MEP analyses of ethyl 2-(3-benzoylthioureido)-acetate based on DFT calculations

Abstract

The optimized parameters, vibrational frequencies, and corresponding vibrational assignments of ethyl 2-(3-benzoylthioureido)-acetate have been presented and its energetic values have been calculated by using Density Functional Theory. Different basis sets have been used with selected B3LYP theory. The comparisons of the findings show that B3LYP/6-311++G(d,p) level of theory is superior for both the highest occupied molecular orbitals - the lowest-lying unoccupied molecular orbitals gaps and the geometric parameters. With this theory conformational property was obtained with molecular energy profile of the title compound calculations with respect to selected degree of torsional freedom, which was varied from -180 degrees to +180 degrees in steps of 20. Besides the frequencies, frontier molecular orbitals, bond lengths, bond angles and dihedral angles are calculated using Density Functional Theory and Hartree-Fock methods. In addition, atomic charge and molecular electrostatic potential analysis of the title compound were performed at B3LYP/6-311++G(d,p) level of theory. Results are in well agreement with each other and the experimental data.