Investigation Of Spectroscopic And Electronic Properties Of Some Schiff Basesderived From 2-Hydroxy-3-Methoxy-5-Nitrobenzaldehyde By Dft Method

Abstract

In this study, the theoretical spectroscopic and some electronic properties of MMP and FMP compounds were investigated and the obtained theoretical results were compared with some experimental values. For this purpose, firstly, MMP and FMP compounds were optimized by DFT method using the B3LYP functional and the 6-311G++(d,p) basis set. With the help of the optimized structure obtained, the chemical shift values of H-NMR and 13C-NMR were calculated in the gas phase by the Gaussian G09 (Linux) and Gauss View 5.0 programs according to the GIAO method. According to the results obtained, it was seen that the theoretical values were compatible with the experimental values. In the theoretical part of the study, the IR frequency values of the studied compounds were calculated using the same method and basis set, and vibration frequencies were marked. Finally, the nonlinear optical properties of the compounds of interest; Polarizability and hyperpolarizability values were calculated by making polar calculations in the single point energy calculation. As a result of the calculations, the energy band gaps between the HOMO and LUMO orbitals of MMP and FMP are 1.34 eV and 3.64 eV. First static hyperpolarizability of MMP and FMP were found as 29273.7 x10-33 and 26500.5 x10-33 esu, repectively.