The oretical calculation of some new diffunctional ligands with Gaussian program and comparison with experimental data

In this study, electronic and geometric properties, energy values, NMR and vibration frequencies of some difunctional schiff base ligands were examined by quantum chemical calculations and compared with experimental data. The optimization of the geometric structures of the ligands was carried out by using DFT method and Gaussian 09 program with B3LYP functional and 6-31G basis set level. Optimizations were made in both the gas phase and the DMF phase. In addition, surface images for HOMO and LUMO boundary orbitals were drawn and energy values were obtained by the same method. The excitation energies were calculated for the HOMO LUMO transition. NMR calculations were made in the presence of DMSO to be consistent with the experimental study. As a result of the comparison, it was seen that the theoretical and experimental data coincided.