Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O[sbnd]O bond formation

Kizashi Yamaguchi, Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami

Research output: Contribution to journalArticlepeer-review

Abstract

A multiple S3 intermediates model for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII) is examined on the basis of key intermediates elucidated by UB3LYP/def2-TZVP and DLPNO-CCSD(T0) computations. The kinetic experimental results by this model are consistent with the main contribution of the Mn-Hydroxide configuration and partial contribution of Mn-Oxyl in the S3 state, for which the oxyl-radical character is largely reduced by the coordination of the Ca ion in OEC of PSII.

Original languageEnglish
Article number140042
JournalChemical Physics Letters
Volume806
DOIs
Publication statusPublished - Nov 2022

Keywords

  • Mn-Oxyl intermediate
  • Multiple intermediate
  • Oxygen evolving complex
  • Photosystem II
  • S state

ASJC Scopus subject areas

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

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