Theoretical studies on the structural change in the N-protonated meso-tetrakis(p-sulfonatophenyl)porphyrin

On the basis of a study of the N-protonated tetraphenylporphyrin (TPPH2), changes in the geometries and properties of meso-tetrakis(p-sulfonatolphenyl)porphyrin (TSPPH24−) in the protonation process were calculated by using the B3LYP/3-21G method under certain symmetry restrictions. The results show that the m-(p-sulfonatophenyl) has considerable substituting group effects relative to TPPH2 in some parameters of configuration and properties.