Investigation of the electronic structure for rhenium oxide tetra chloride by B3lyp density functional theory

Abstract EN

This work deals with theoretical study of electronic structure and energy levels for Rhenium Oxide Tetra chloride using density functional theory at B3LYP/6-31G ** level.

The molecular orbital calculations and the diagram of the energy level appears that this compound is classified according to the C4v group symmetry, and the unpaired electron is in the anti-bonding molecular orbital compounded out of rhenium 5dxy orbital and chlorine 3Px and 3Py orbital.

For this metal complex, the carried out calculations show a spread between the unpaired electron population of the metal orbitals and the ligand atomic orbitals.

This result of separation in electronic separation makes this complex useful in chemical reactions as a catalyst.

The DFT used in this study is a best method for these types of metal complexes.