A first principles study on zinc-porphyrin interaction with O2 in zinc-porphyrin(oxygen) complex

Febdian Rusydi, Mohammad Kemal Agusta, Adhitya Gandaryus Saputro, Hideaki Kasai

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18 Citations (Scopus)

Abstract

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( 1ZnP-3O2). The singlet oxygen generation can be accessed through 1(ZnP-O2) complex. The excited singlet state of the complex prefers the form 1(1ZnP- 1O2) and allows the interaction between ZnP and O 2 via charge transfer. Furthermore, we construct a mechanism for the quenching of 3ZnP induced by 3O2 where ZnP-O2 complexes act as the intermediate states.

Original languageEnglish
Article number124301
JournalJournal of the Physical Society of Japan
Volume81
Issue number12
DOIs
Publication statusPublished - Dec 2012
Externally publishedYes

Keywords

  • DFT
  • Photodynamic therapy
  • Quenching
  • Zinc-porphyrin
  • Zinc-porphyrin(oxygen)

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