Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II

Mitsuo Shoji, Hiroshi Isobe, Yasuteru Shigeta, Takahito Nakajima, Kizashi Yamaguchi

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

The reaction mechanism of the O2 formation in the S4 state of the oxygen-evolving complex of photosystem II was clarified at the quantum mechanics/molecular mechanics (QM/MM) level. After the Yz (Y161) oxidation and the following proton transfer in the S3 state, five reaction steps are required to produce the molecular dioxygen. The highest barrier step is the first proton transfer reaction (0 → 1). The following reactions involving electron transfers were precisely analyzed in terms of their energies, structures and spin densities. We found that the one-electron transfer from the Mn4Ca cluster to Y161 triggers the O–O sigma bond formation.

Original languageEnglish
Pages (from-to)138-146
Number of pages9
JournalChemical Physics Letters
Volume698
DOIs
Publication statusPublished - Apr 16 2018

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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