Relative energies among proton-shifted S2 isomers in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII

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

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

DLPNO-CCSD(T) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened structures with the low spin (LS) (S = 1/2, g = 2) and intermediate spin (IS) (S = 5/2, g > 4) state and two left (L)-opened structures with the IS (S = 5/2, g = 4; S = 7/2, g > 4) and high spin (HS) (S = 13/2) state. Multiple intermediates in the S2 state revealed by DLPNO-CCSD(T) are compatible with the complex EPR, EXAFS, and XFEL results for the S2 state, indicating proton transfer coupled spin transitions of the CaMn4Ox cluster in OEC of PSII.

Original languageEnglish
Article number139357
JournalChemical Physics Letters
Volume790
DOIs
Publication statusPublished - Mar 2022

Keywords

  • Broken symmetry
  • CaMnO cluster
  • OEC
  • PSII
  • S2 state

ASJC Scopus subject areas

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

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