Theoretical study of the characterization of mixed-ligand complexes of Ni (II) dimethylglyoxime

Abstract

The non-electrolyte mixed-ligand complexes of the general formula [M(Hdmg)B], M=Ni(II),  Hdmg=dimethylgloximato monoanion, B=2-aminophenol (2-aph), diethylamine (dea) or malonic acid (MOH) were synthesized and characterized. However theoretical calculations were carried out to obtained the geometric and thermodynamic parameters, vibrational and electronic properties, dipole moments and HOMO-LUMO band gaps of the complex with different substituents. These properties were obtained using the PM3 and DFT with B3LYP at 6-31G* level. Comparisons were made on the calculated bond length, bond angle, dihedrals and vibrational frequencies and it was observed that the calculated data were in good agreement with experimental data.

Keywords: Geometric Parameters, Dipole Moments, Band Gaps Modelling