International Journal of Chemical Engineering and Materials
E-ISSN: 2945-0519
Volume 3, 2024
Investigation of Spectroscopic and Electronic Properties of 2- Hydroxyacetophenone Methanesulfonylhydrazone By Dft Method
Authors: , ,
Abstract: Sulfonamides are broad-spectrum antibacterial chemicals that work against gram-positive and gram-negative 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 $$^{1}H-NMR$$, $$^{13}C-NMR$$ and FT-IR) and electronic properties of 2-hydroxyacetophenone methanesulfonylhydrazone by theoretically. As a result of the vibrational frequencies, $$^{1}H-NMR$$ and $$^{13}C-NMR$$ 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.
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Pages: 59-65
DOI: 10.37394/232031.2024.3.8