Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition

Koichi Miyagawa; Mitsuo Shoji; Hiroshi Isobe; Takashi Kawakami; Takahito Nakajima; Kizashi Yamaguchi

doi:10.1016/j.cplett.2022.139439

Relative energies among S₃ intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S₂ to S₃ transition

Koichi Miyagawa, Mitsuo Shoji, Hiroshi Isobe, Takashi Kawakami, Takahito Nakajima, Kizashi Yamaguchi

Research Institute for Interdisciplinary Science

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

DLPNO-CCSD(T₀) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH^–)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH^– and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S₃ state revealed by DLPNO-CCSD(T₀) are compatible with the EPR and XFEL results for the S₃ state of photosystem II.

Original language	English
Article number	139439
Journal	Chemical Physics Letters
Volume	793
DOIs	https://doi.org/10.1016/j.cplett.2022.139439
Publication status	Published - Apr 16 2022

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2022.139439

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Miyagawa, K., Shoji, M., Isobe, H., Kawakami, T., Nakajima, T., & Yamaguchi, K. (2022). Relative energies among S₃ intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S₂ to S₃ transition. Chemical Physics Letters, 793, Article 139439. https://doi.org/10.1016/j.cplett.2022.139439

Relative energies among S₃ intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S₂ to S₃ transition. / Miyagawa, Koichi; Shoji, Mitsuo; Isobe, Hiroshi et al.
In: Chemical Physics Letters, Vol. 793, 139439, 16.04.2022.

Research output: Contribution to journal › Article › peer-review

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title = "Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition",

abstract = "DLPNO-CCSD(T0) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH–)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH– and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S3 state revealed by DLPNO-CCSD(T0) are compatible with the EPR and XFEL results for the S3 state of photosystem II.",

author = "Koichi Miyagawa and Mitsuo Shoji and Hiroshi Isobe and Takashi Kawakami and Takahito Nakajima and Kizashi Yamaguchi",

note = "Funding Information: This work has been supported with MEXT KAKENHI Grant Nos. JP20H05103, JP17H06434 (HI, KY). Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan. Publisher Copyright: {\textcopyright} 2022 Elsevier B.V.",

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AU - Shoji, Mitsuo

AU - Isobe, Hiroshi

AU - Kawakami, Takashi

AU - Nakajima, Takahito

AU - Yamaguchi, Kizashi

N1 - Funding Information: This work has been supported with MEXT KAKENHI Grant Nos. JP20H05103, JP17H06434 (HI, KY). Numerical calculations were carried out under the supports of Research Center for Computational Science, Okazaki, Japan. Publisher Copyright: © 2022 Elsevier B.V.

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N2 - DLPNO-CCSD(T0) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH–)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH– and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S3 state revealed by DLPNO-CCSD(T0) are compatible with the EPR and XFEL results for the S3 state of photosystem II.

AB - DLPNO-CCSD(T0) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH–)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH– and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S3 state revealed by DLPNO-CCSD(T0) are compatible with the EPR and XFEL results for the S3 state of photosystem II.

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Relative energies among S₃ intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S₂ to S₃ transition

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