Geometry optimization of meso-polyhalogenated (F, Cl, and Br) iron (II) porphyrin using density functional theory

Abstract

We performed ab-initio calculations on the geometry optimization of polyhalogenated iron (II) porphyrin using Density Functional Theory. Fluorine, chlorine and bromine were considered as substituents halogen of the iron porphyrin at the meso- positions. Results show that adding halogens (fluorine, chlorine, and bromine) to the subsequent meso- positions of iron porphyrin can reduce the total energy which characterized a more stable structure. However, our calculations have shown that switching the position (opposite and adjacent) of the halogens does not show significant change in the total energy.