Possible mechanisms for the O-O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)4 cluster of PSII refined to 1.9 X-ray resolution

S. Yamanaka, Hiroshi Isobe, K. Kanda, T. Saito, Yasufumi Umena, K. Kawakami, Jian-Ren Shen, N. Kamiya, M. Okumura, H. Nakamura, K. Yamaguchi

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Abstract

Very recently Umena et al. have determined the X-ray diffraction (XRD) structure of the CaMn4O5 cluster (1) in the oxygen-evolving complex (OEC) of photosystem II (PSII) refined to 1.9 resolution. UB3LYP calculations of 1 using this XRD structure were performed to elucidate possible mechanisms for the oxygen-oxygen (O-O) bond formation in oxygen evolution reaction of PSII. The solutions obtained were used for natural orbital (NO) analysis to obtain LUMOs of labile chemical bonds, which clearly indicated the possibilities of nucleophilic attack of hydroxide (or water molecule) to the electrophilic O(56) and/or O(57) sites of 1.

Original languageEnglish
Pages (from-to)138-145
Number of pages8
JournalChemical Physics Letters
Volume511
Issue number1-3
DOIs
Publication statusPublished - Jul 26 2011

Fingerprint

Photosystem II Protein Complex
Oxygen
X rays
oxygen
x rays
X ray diffraction
Chemical bonds
chemical bonds
diffraction
attack
hydroxides
orbitals
Molecules
Water
water
molecules

ASJC Scopus subject areas

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

Cite this

Possible mechanisms for the O-O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)4 cluster of PSII refined to 1.9 X-ray resolution. / Yamanaka, S.; Isobe, Hiroshi; Kanda, K.; Saito, T.; Umena, Yasufumi; Kawakami, K.; Shen, Jian-Ren; Kamiya, N.; Okumura, M.; Nakamura, H.; Yamaguchi, K.

In: Chemical Physics Letters, Vol. 511, No. 1-3, 26.07.2011, p. 138-145.

Research output: Contribution to journalArticle

Yamanaka, S. ; Isobe, Hiroshi ; Kanda, K. ; Saito, T. ; Umena, Yasufumi ; Kawakami, K. ; Shen, Jian-Ren ; Kamiya, N. ; Okumura, M. ; Nakamura, H. ; Yamaguchi, K. / Possible mechanisms for the O-O bond formation in oxygen evolution reaction at the CaMn4O5(H2O)4 cluster of PSII refined to 1.9 X-ray resolution. In: Chemical Physics Letters. 2011 ; Vol. 511, No. 1-3. pp. 138-145.
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AU - Isobe, Hiroshi

AU - Kanda, K.

AU - Saito, T.

AU - Umena, Yasufumi

AU - Kawakami, K.

AU - Shen, Jian-Ren

AU - Kamiya, N.

AU - Okumura, M.

AU - Nakamura, H.

AU - Yamaguchi, K.

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