Electronic distribution of ReOCl4 using ab-initio and CNDO semi empirical methods

Abstract EN

The electronic distribution and energy levels of ReOCl4 are studied theoretically using ab-initio and CNDO semi empirical methods.

The geometrical optimization of the compound was obtained depending on the Hartree-Fock equations for the unrestricted systems by using STO-3G basis sets.

The molecular orbital calculations and energy level diagram appears that unpaired electron is in the antibonding molecular orbital compounded out of 5dxy orbital of rhenium and chlorine 3px and 3py orbitals.

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

This separation in electronic population makes this compound useful as a catalyst in chemical reactions, such as in polymerization process.

Both considered methods produced identical electronic distributions However, the CNDO semi empirical calculation is the most convenient approach to compute the electronic distribution of the studied compound due to its simplicity in comparison to the ab-initio approach.

Hence, the CNDO theoretical approach used in this study is the most convenient method for these types of complexes, and the results obtained from this method are in agreement with experimental results in ref.

(Al- Mowali and Andrew, 1973).