Investigation of Spectroscopic and Electronic Properties of 2- Hydroxyacetophenone Methanesulfonylhydrazone By Dft Method

Sulfonamides are broad-spectrum antibacterial chemicals that work against gram-positive and gramnegative bacteria. Sulfonamides were widely employed soon after their discovery, and this resulted in a large reduction in bacterial illnesses. In this study, firstly we performed geometrical optimization. After this, investigated spectroscopic (such as 1H-NMR, 13C-NMR and FT-IR) and electronic properties of 2- hydroxyacetophenone methanesulfonylhydrazone by theoretically. As a result of the vibrational frequencies, 1HNMR and 13C-NMR calculations, it was seen that the theoretical values were compatible with the experimental values. In addition, HOMO-LUMO molecular orbital energies, nonlinear optical (NLO) properties and molecular electrostatic potential (MESP) of 2-hydroxyacetophenone methanesulfonylhydrazone compound were investigated. As a result of calculations, the energy band gap between the HOMO and LUMO orbitals of the studied compound was found 4.65 eV and first static hyperpolarizability was found as 4674.7×10-33 esu (approximately 12.34 times larger than urea). All calculations were performed using DFT/B3LYP/6-311++G (d, p) level of theory and Gaussian 09 and Gauss View 5.0 package programs.