Investigation of spectroscopic and electronic properties of 2-hydroxyacetophenone methanesulfonylhydrazone by DFT method

In this thesis, quantum chemical calculations of the 2-hydroxyacetophenone methanesulfonylhydrazone sulfonamide compound, which was previously synthesized by Saliha Alyar, were made. First of all, the minimum energy structure of this compound, which has seven different conformations, was selected and its structure was optimized by the DFT B3LP/6-311++g (d, p) method. Then, the spectroscopic (such as 1H-NMR, 13C-NMR and FT-IR) and electronic properties of 2-hydroxyacetophenone methanesulfonylhydrazone were theoretically investigated. As a result of the calculations of the vibration frequencies of the studied compound, it has been seen that the theoretical values are compatible with the experimental values. In addition, HOMO LUMO molecular orbital energies, nonlinear optical (NLO) properties (such as polarizability, first hyperpolarizability) and molecular electrostatic potential (MESP) of 2-hydroxyacetophenone methanesulfonylhydrazone were investigated. As a result of the calculations, the energy band gap between the HOMO and LUMO orbitals of the investigated compound was 4.65 eV and the first static hyperpolarizability was 4674.7*10-33esu (approximately 12.34 times larger than urea). All calculations were made using DFT/B3LYP/6-311++G (d, p) theory level and Gaussian 09, Gauss View 5.0 package programs.