Structural and DFT/TD-DFT Investigation of New Rhenium Metal Complexes

Abstract

Density functional calculations have been performed to study new rhenium metal complexes. Several molecular properties, such as conformational equilibrium, optimal geometry, and vibrational frequencies, have been computed for these molecules. Ionization energy, electronic affinity and energy gap were also computed. The results showed a suitable SDD basis sets were used to investigate the relaxation of such complexes. We showed the types and positions of ligands in the complex play a significant role in electronic applications.