SPECTROSCOPIC AND ELECTRONIC PROPERTIES OF NEW SULFONAMIDE COMPOUND

The chemical structure of NN''- diethylenebis (o-toluenesulfonamide) (otsen) was investigated using 1H-NMR 13C-NMR and FT-IR spectroscopic techniques in this work. As a consequence of the vibration frequency 1H-NMR and 13C-NMR calculations it was determined that the theoretical and experimental values were consistent. In addition HOMO-LUMO molecular orbital energies nonlinear optical characteristics including polarizability hyperpolarizability (NLO) and molecular electrostatic potential (MESP) of NN''- diethylenebis (o-toluenesulfonamide) (otsen)) were studied. As a consequence of the geometry optimization computation the S=O and S-N bond lengths were determined to be somewhat longer than those observed in prior research. Calculations determined that the energy band gap between the HOMO and LUMO orbitals of the studied compound was 5.56 eV and the initial static hyperpolarizability was 2228.1x10-33esu.