TY - JOUR
T1 - 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
AU - Yamanaka, S.
AU - Isobe, H.
AU - Kanda, K.
AU - Saito, T.
AU - Umena, Yasufumi
AU - Kawakami, K.
AU - Shen, J. R.
AU - Kamiya, N.
AU - Okumura, M.
AU - Nakamura, H.
AU - Yamaguchi, K.
N1 - Funding Information:
This work has been supported by Grants-in-Aid for Scientific Research (Nos. 19750046, 19350070, 18350008 ) and for Research and Development of the Next-Generation Integrated Simulation of Living Matter , as a part of the Development and Use of the Next-Generation Supercomputer Project . T.S. is grateful for the Research Fellowship from Japan Society for the Promotion of Science for Young Scientists (JSPS). S. Y. acknowledges the financial support by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) (Granted-in-Aid for Scientific Research (C) No. 23550016.
PY - 2011/7/26
Y1 - 2011/7/26
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2011.06.021
DO - 10.1016/j.cplett.2011.06.021
M3 - Article
AN - SCOPUS:79960274939
SN - 0009-2614
VL - 511
SP - 138
EP - 145
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 1-3
ER -