Quantum Chemical Computational Studies on a vic-Dioxime Ligand and Its Nickel Complex

In this study, the structural and bonding characteristic of 1-(2,6-Dimethylphenylamino)propane-1,2-dione dioxime ligand and its nickel(II) complex were examined by means of quantum chemical computations. Primarily, comprehensive calculations were performed on these compounds at the DFT, HF and semi-empirical levels of theory by using different basis sets. The structural accuracy of ligand and complex were investigated by comparing the calculated values to the bond lengths and angles measured in X-ray structures. Then, comparison of the methods was applied by considering quality factors calculated for different basis sets of each method. The theoretical structural studies on ligand and complex were carried out by UV-Vis, FT-IR and NMR spectral analysis. The calculated vibrational bands, electronic absorption spectrum and NMR chemical shifts were determined to be consistent with the experimental results. In additional, the characteristic of the metal-ligand interactions were demonstrated by natural bond orbital (NBO) analysis