DFT Study of a Schiff Base Ligand and Its Nickel and Copper Complexes: Structure, Vibration, Chemical Reactivity and in Silico Biological

Abstract

Schiff base complexes are extensively studied because of their affinity, selectivity, and sensitivity to a wide variety of metals. They have been found to be very useful in catalysis, medicine as antibiotics, anti-inflammatory agents and also in industry as compounds with anti-corrosive properties. In this work, we will focus on the study of some Schiff base ligands and their complexes based on nickel and copper. An energetic, structural, spectral (IR, UV) and electronic study was carried out, using the density functional theory method. All the calculations have been made with density functional theory (DFT) using Becke's three parameters hybrid method and the Lee-Yang-Parr correlation functional (B3LYP) with LANL2DZ basis set for heavy metals and 6-31G** for all others atoms in gas phase using Gaussian 03 program package. We used the GaussView program to draw the optimized geometries and to visualize the the normal modes vibrations. The stability of the considered complexes has been studied in the basis of the binding energies. A study of reactivity indices will be highlighted in order to predict attack sites. The in-silico biological properties of compounds studied have been calculated and discussed. The theoretical results will be compared with the available experimental ones.