Quantum Chemical Study on the Structure and Energetics of Binary Ionic Porphyrin Complexes

Abstract

In this paper, the structural and energetical properties of binary porphyrin complexes are studied employing quantum chemical techniques. The molecular electrostatic potential maps along with the obtained energetical parameters indicate the importance of axial ligands and pyridine H atoms that necessitate for the formation of perfectly stacked binary ionic porphyrin layers. An insight on the underlying quantum processes will present new