Quantum Chemical Studies on the Molecular Structure and Electronic Properties of Rhenium Metal Complexes

Abstract

HOMO and LUMO energies and thermodynamics of Rhenium metal complexes have been evaluated based on Density Functional Theory (DFT) at B3LYP level of theory at SDD biases set in the Gaussian program.. The electron charge density allowed to find out different molecular properties such us the electrostatic potential and the dipole moment, which were finally subject to a comparison leading to a good match obtained between studied molecules. The optimized structures, total energies, electronic states (HOMO-LUMO), energy gap, and dipole moment were measured.