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

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11 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

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ASJC Scopus subject areas

Physical and Theoretical Chemistry
Physics and Astronomy(all)

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Shoji, M., Isobe, H., Nakajima, T., & Yamaguchi, K. (2015). Full geometry optimizations of the CaMn₄O₄ model cluster for the oxygen evolving complex of photosystem II. Chemical Physics Letters, 640, 23-30. https://doi.org/10.1016/j.cplett.2015.10.006

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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",

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AU - Shoji, Mitsuo

AU - Isobe, Hiroshi

AU - Nakajima, Takahito

AU - Yamaguchi, Kizashi

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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.

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10.1016/j.cplett.2015.10.006