Investigation of spectroscopic and electronic properties of N,N'-pentamethylenebis(p-toluenesulfonamide) (PTSPEN) by DFT method

Sulfonamides are synthetic antibacterial chemicals and broad-spectrum antibiotics that are effective against a variety of bacteria, primarily gram-positive and gram negative bacteria. This resulted in a substantial decline in bacterial-based disorders. Diseases that spread throughout the body are often treated with sulfonamides. In this work, the chemical structure of N,N'-pentamethylenebis(p-toluenesulfonamide) (ptspen) schiff base was determined using FT-IR, 1H-NMR and 13C-NMR spectroscopic methods by theoretically. Based on the calculations for vibration frequencies, 1H-NMR, and 13C-NMR, it was evident that the theoretical values and actual values were comparable. HOMO-LUMO molecular orbital energies, nonlinear optical characteristics such as polarizability, hyper polarizability (NLO), and molecular electrostatic potential (MESP) of N,N'-pentamethylenebis(p toluenesulfonamide) (ptspen) compound were also investigated. The total first static hyperpolarizability value of the studied compound is approximately 4.14 times greater than that of urea (1543.8x10-33 esu). This result showed us that the compound has small nonlinear optical activity. In this study, all calculations were performed with the DFT/B3LYP/6-311++G (d, p) level of theory in conjunction with the Gaussian 09 and Gauss View 5.0 package programs.