Molecular and electronic structure of some symmetrically meso-substituted Hg(II)-porphyrin complexes

Abstract

A theoretical study on the effect of substituent group on the molecular and electronic structure of some meso-substituted Hg(II)-porphyrin complexes using DFT-B3LYP/LanL2DZ method had been performed. The calculation result showed that the molecular structure of the complexes and density of states abundance of virtual orbital is independent of the substituent group effect. The band gap energy and density of states abundance of occupied orbital however is decrease for the complexes with electron donating group.