Investigation of spectroscopic and electronic properties of N,N'- diethylenebis (o-toluenesulfonamide) (otsen) by DFT method

Sulfonamides are synthetic antibacterial chemicals and broad-spectrum medications that are typically effective against both gram-positive and gram-negative bacteria. Sulfonamides are often used to treat infectious illnesses. 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. All calculations were carried out with the DFT/B3LYP/6-311++G (d, p) level of theory and the Gaussian 09(Linux) and Gauss View 5.0 package programs.