Molecular Structure, Vibrational Spectroscopy and Homo, Lumo Studies of 4-methyl-N-(2-methylphenyl) benzene sulfonamide using DFT method

摘要

The sulfonamide compound, 4-methyl-N-(2-methylphenyl) benzene sulfonamide has been synthesized and characterized by FTIR, NMR, UV-Vis, single crystal X-ray diffraction and thermal analysis. Density functional (DFT) calculations have been carried out for the title compound by performing DFT level of theory using B3LYP/6-31G (d, p) basis set. The calculated results show that the predicted geometry can well reproduce the structural parameters. Predicted vibrational frequencies have been assigned and compared with the experimental IR spectra and they support each other. In addition, atomic charges, frontier molecular orbitals and molecular electrostatic potential were carried out by using density functional theory (DFT/B3LYP) 6-31G (d, p) basis set. The calculated Homo and Lumo energies show that charge transfer occur in the molecule.