Theoretical investigations of geometric, spectroscopic and optical properties of aminobenzaldehyde thiosemicarbazone compoundcontaining nickel

All theoretical calculations in the thesis were performed using Gaussian 09W and GaussianView 5 package programs. The ground state geometric structure of aminobenzaldehyde thiosemicarbazone molecule was made by using B3LYP and PBE1PBE methods of density functional theory (DFT) and 6-311 ++ G (d, p) basic set. The vibration spectrum of the aminobenzaldehyde thiosemicarbazone molecule was calculated and the vibration modes were determined by coordinate marking. 1H and 13C NMR chemical shift values were calculated using the same methods. When the theoretical and experimental results were compared, it was found to be a good agreement between them. UV-vis spectrum and HOMO-LUMO energies for the aminobenzaldehyde thiosemicarbazone molecule were calculated. In addition, nonlinear optical properties and natural bond orbital analysis were performed by using DFT methods. Keywords: Thiosemicarbazone, p-[N, N-Bis(2chloroethly)] aminobenzaldehyde thiosemicarbazone, DFT, IR spectrum, 1H and 13C NMR, NLO and NBO analyses, HOMO-LUMO energies, PBE1PBE, B3LYP