Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

Mitsuo Shoji, Hiroshi Isobe, Takahito Nakajima, Kizashi Yamaguchi

Research output: Contribution to journalArticlepeer-review

12 Citations (Scopus)


Full geometry optimizations of ([CaMn4O4(CH3COO)8(py)(CH3COOH)2], (py: pyridine) (1)) were performed at the UB3LYP theoretical level. 1 is a theoretical model for the synthetic model ([CaMn4O4(ButCOO)8(py)(ButCOOH)2], (But: t-butyl) (2)) which closely mimicks the native oxygen evolving complex (OEC) in photosystem II. It was shown that the X-ray structure of 2 was well reproduced by 1 in the (Mn1(III), Mn2(IV), Mn3(IV), Mn4(III)) valence state with the unprotonated O5 (O5 = O2-), and two different valence states were obtained in the one-electron oxidized state. Importance of the Jahn-Teller effect of the Mn(III) site for the structural deformations was presented.

Original languageEnglish
Pages (from-to)23-30
Number of pages8
JournalChemical Physics Letters
Publication statusPublished - Nov 1 2015

ASJC Scopus subject areas

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


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