A First Principles Study on Zinc-Porphyrin Interaction with O-2 in Zinc-Porphyrin(Oxygen) Complex

作者：Rusydi Febdian; Agusta Mohammad Kemal; Saputro Adhitya Gandaryus; Kasai Hideaki^*

来源：Journal of the Physical Society of Japan, 2012, 81(12): 124301.

DOI：10.1143/JPSJ.81.124301

• DFT
• zinc-porphyrin
• zinc-porphyrin(oxygen)
• quenching
• photodynamic therapy

We investigate the interaction between zinc-porphyrin and oxygen molecule in zinc-porphy-rin(oxygen) complex using the first principles calculation. At first, we study the electronic and geometric structures of zinc-porphyrin and compare with other metalloporphyrin (metal = Mn, Fe, Co, and Ni). We demonstrate that the electronic structures of zinc-porphyrin are completely different with other metalloporphyrin, therefore its interaction with oxygen molecule is also different. In the ground state, the complex prefers the form (3)((ZnP)-Zn-1-O-3(2)). The singlet oxygen generation can be accessed through (1)(ZnP-O-2) complex. The excited singlet state of the complex prefers the form (1)((ZnP)-Zn-1-O-1(2)) and allows the interaction between ZnP and O-2 via charge transfer. Furthermore, we construct a mechanism for the quenching of (ZnP)-Zn-3 induced by O-3(2) where ZnP-O-2 complexes act as the intermediate states.

• 出版日期2012-12