M. Montazerozohori, H. Tavakol, S. A. Musavi and S. Yadegari, Theoretical study of some recently synthesized mercury complexes with a Schiff base ligand, 15^th Iranian Chemistry Congress, Hamedan, Iran, September 2011

Abstract

Metal complexes with nitrogen donor Schiff base ligands have been isolated and described in a huge number of publications ranging from the purely synthetic to modern physicochemically to biochemically relevant studies of these complexes. Schiff base compounds that named after Hugo Schiff1 with azomethine group (RC=N-) are usually formed by the condensation of a primary amine with an active carbonyl compound2-4. Schiff base ligands are chosen for their versatility in transition metal chemistry5. Schiff bases are widely used as biologically active substances, liquid crystals, antitomor, antiphlogistic, dyes, luminophores and polymer stabilizers6-8. Schiff bases can be used to obtain optical materials and conducting polymers9. Synthesis of new Schiff bases and their metal complexes still the aim of many recent investigations. In this research, some new four coordinated complexes with general formula HgLX2 have been subjected to theoretical calculation. 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.