M. Montazerozohori, H. Tavakol, S. A. Musavi and M. Hosseinpour, Theoretical study of some recently synthesized mercury and cadmium complexes with N, N-bis (3-(2nitrophenyl)propenaldehydene)-1, 2-phenylenediamine, 15^th Iranian Chemistry Congress, Hamedan, Iran, September 2011

Abstract

Schiff base compounds have been studied in various branches of chemistry and biochemistry because of their wide applicability[1-3]. The derivatives of Schiff bases and their metal complexes with several donor atoms such as oxygen and nitrogen may be used as catalysts, bioactive material for medicines, biological, pharmacological, clinical and analytical applications. Schiff base as chelating agents that form stable complex with metal ions, play a central role for a large number of metal ions. In these years, attention to group XII metal complexes with a stable d10 electronic configuration have been increased in the field of inorganic chemistry, biochemistry and environmental chemistry[4-9]. In this work, theoretical studies of a recently synthesized bidentate Schiff base of N, N-bis (3-(2-nitrophenyl)propenaldehydene )-1, 2-phenylenediamine and their mercury and cadmium complexes are reported. Molecular structures of
the complexes have been optimized at the UB3LYP/LANL2MBlevel of theory. In final some theoretical parameters such as HF-energy, Gibbs free energy, entalpy, selected bond distances, bond angles and torsion angles of optimized structures are presented.