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

Mitsuo Shoji; Hiroshi Isobe; Takahito Nakajima; Kizashi Yamaguchi

doi:10.1016/j.cplett.2015.10.006

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 journal › Article › peer-review

12 Citations (Scopus)

Abstract

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(Bu^tCOO)₈(py)(Bu^tCOOH)₂], (Bu^t: 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 = O^2-), 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 language	English
Pages (from-to)	23-30
Number of pages	8
Journal	Chemical Physics Letters
Volume	640
DOIs	https://doi.org/10.1016/j.cplett.2015.10.006
Publication status	Published - Nov 1 2015

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2015.10.006

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@article{88f387b949354600a1f0f75d702b065a,

title = "Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II",

abstract = "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.",

author = "Mitsuo Shoji and Hiroshi Isobe and Takahito Nakajima and Kizashi Yamaguchi",

note = "Funding Information: Numerical calculations have been carried out under the support of (1) {\textquoteleft}Interdisciplinary Computational Science Program{\textquoteright} at the Center for Computational Sciences, University of Tsukuba ; and (2) the Research Center for Computational Science , Okazaki, Japan. This research was supported by a Grant-in-Aid for Specially Promoted Research (No. 24000018 ) from MEXT , Japan. ",

year = "2015",

month = nov,

day = "1",

doi = "10.1016/j.cplett.2015.10.006",

language = "English",

volume = "640",

pages = "23--30",

journal = "Chemical Physics Letters",

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T1 - Full geometry optimizations of the CaMn4O4 model cluster for the oxygen evolving complex of photosystem II

AU - Shoji, Mitsuo

AU - Isobe, Hiroshi

AU - Nakajima, Takahito

AU - Yamaguchi, Kizashi

N1 - Funding Information: Numerical calculations have been carried out under the support of (1) ‘Interdisciplinary Computational Science Program’ at the Center for Computational Sciences, University of Tsukuba ; and (2) the Research Center for Computational Science , Okazaki, Japan. This research was supported by a Grant-in-Aid for Specially Promoted Research (No. 24000018 ) from MEXT , Japan.

PY - 2015/11/1

Y1 - 2015/11/1

N2 - 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.

AB - 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.

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

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