TY - JOUR
T1 - Elucidation of a multiple S3 intermediates model for water oxidation in the oxygen evolving complex of photosystem II. Calcium-assisted concerted O[sbnd]O bond formation
AU - Yamaguchi, Kizashi
AU - Miyagawa, Koichi
AU - Shoji, Mitsuo
AU - Isobe, Hiroshi
AU - Kawakami, Takashi
N1 - Funding Information:
This work has been supported by MEXT KAKENHI Grant Nos. JP18H05154, JP20H05453 (MS), JP20H05103 (HI), 20K05528 (TK), JP17H06434 (KY), and JP22H04916 (MS, KY). Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan (21-IMS-C028 and 22-IMS-C026) and supercomputer Fugaku provided by the RIKEN Center for Computational Science, Kobe, Japan (Project ID: hp210115).
Funding Information:
This work has been supported by MEXT KAKENHI Grant Nos. JP18H05154, JP20H05453 (MS), JP20H05103 (HI), 20K05528 (TK), JP17H06434 (KY), and JP22H04916 (MS, KY). Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan (21-IMS-C028 and 22-IMS-C026) and supercomputer Fugaku provided by the RIKEN Center for Computational Science, Kobe, Japan (Project ID: hp210115).
Publisher Copyright:
© 2022 Elsevier B.V.
PY - 2022/11
Y1 - 2022/11
N2 - A multiple S3 intermediates model for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII) is examined on the basis of key intermediates elucidated by UB3LYP/def2-TZVP and DLPNO-CCSD(T0) computations. The kinetic experimental results by this model are consistent with the main contribution of the Mn-Hydroxide configuration and partial contribution of Mn-Oxyl in the S3 state, for which the oxyl-radical character is largely reduced by the coordination of the Ca ion in OEC of PSII.
AB - A multiple S3 intermediates model for water oxidation in the oxygen evolving complex (OEC) of photosystem II (PSII) is examined on the basis of key intermediates elucidated by UB3LYP/def2-TZVP and DLPNO-CCSD(T0) computations. The kinetic experimental results by this model are consistent with the main contribution of the Mn-Hydroxide configuration and partial contribution of Mn-Oxyl in the S3 state, for which the oxyl-radical character is largely reduced by the coordination of the Ca ion in OEC of PSII.
KW - Mn-Oxyl intermediate
KW - Multiple intermediate
KW - Oxygen evolving complex
KW - Photosystem II
KW - S state
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U2 - 10.1016/j.cplett.2022.140042
DO - 10.1016/j.cplett.2022.140042
M3 - Article
AN - SCOPUS:85138175679
SN - 0009-2614
VL - 806
JO - Chemical Physics Letters
JF - Chemical Physics Letters
M1 - 140042
ER -