Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition

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

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

DLPNO-CCSD(T0) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S3 state revealed by DLPNO-CCSD(T0) are compatible with the EPR and XFEL results for the S3 state of photosystem II.

Original languageEnglish
Article number139439
JournalChemical Physics Letters
Volume793
DOIs
Publication statusPublished - Apr 16 2022

ASJC Scopus subject areas

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

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