Computational Evaluation on Molecular Stability and Reactivity of Some Dimethylglyoximato-Nickel Complexes from DFT

Abstract

Complexes Nickel constitute a very widespread axis in coordination chemistry and in medicine, because of their application as well as their activity. The Ni(III) species which aroused the interest of many biochemists, the three last decades, was identified to be the active entity of many enzymes, in particular, in hydrogenases. It is also mentioned for its powerful catalytic properties in biological and chemical processes. The Ni(IV) species, for its part, is known for its marked oxidizing capacities. In this work, we were interested in the theoretical study of Two complexes of dimethylglyoximato-nickel , using the DFT method, with the functional B3LYP function and LANL2DZ basis set, using Gaussian 03 program package. The experimental results, IR, 1H NMR and electronic spectra (UV) were compared to those obtained theoretically using. The energetic, structural and electronic parameters were determined for ligand and each studied complexes. Bending energies were also theoretically evaluated for each complexes.