SPECTROSCOPIC AND ELECTRONIC PROPERTIES OF NEW SULFONAMIDE COMPOUND. SPECTROSCOPIC AND ELECTRONIC PROPERTIES OF N,N'- DIETHYLENEBIS (O-TOLUENESULFONAMIDE) (OTSEN)

      Аннотация: The chemical structure of N,N'- 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 N,N'- 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.

Ключевые слова: Sulfonamide, NMR, DFT, HOMO-LUMO