Theoretical study on the aromaticity of compound involving transition metal

Abstract

The aromaticity of transition metal complexes with the π conjugated chelate ligands is interesting in physical and chemical nature of the metal atom. It is considered that the interaction between the d orbital of metal atom and π bond of ligand causes the aromaticity. Especially two d orbitals probably play important role for the aromaticity. But the role of the d orbitals for the aromaticity was unknown well. In this conference, we will present the aromaticity of transition metal complexes with a π conjugated-ligand by ab initio molecular orbital theory. The estimation of the aromaticity was performed by the value of IDA. Because other aromatic indexes as NICS and HOMA can’t be use for complexes and /or multi-cyclic compounds. IDA is an index of the quantitative aromatic property based on each bond weight by CiLC method. We studied systematically transition metal complexes for many transition metal atoms. To study the variation of the aromaticity for ligands (NH ₃, PH ₃, CO) were also selected for all ligands of the complex expect for the chelate ligand. As the results, the aromaticity can be characterized the interaction between d orbital of metal atom and π orbital of ligands.