Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

Keita Kanda; Shusuke Yamanaka; Tohru Saito; Yasufumi Umena; Keisuke Kawakami; Jian Ren Shen; Nobuo Kamiya; Mitsutaka Okumura; Haruki Nakamura; Kizashi Yamaguchi

doi:10.1016/j.cplett.2011.02.030

Labile electronic and spin states of the CaMn₄O₅ cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

Keita Kanda, Shusuke Yamanaka, Tohru Saito, Yasufumi Umena, Keisuke Kawakami, Jian Ren Shen, Nobuo Kamiya, Mitsutaka Okumura, Haruki Nakamura, Kizashi Yamaguchi

Research Institute for Interdisciplinary Science

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

60 Citations (Scopus)

Abstract

UB3LYP calculations were first performed to elucidate electronic and spin structures of the CaMn₄O₅ cluster in the oxygen-evolving-complex of the PSII system refined to the 1.9 X-ray resolution by Kamiya, Shen, and their collaborators. Eight different UB3LYP solutions with axial spin structures were constructed to obtain the energy levels of the cluster on the basis of their X-ray structure. The energy diagrams were analyzed in terms of the Heisenberg model that involves six effective-exchange integrals between manganese ions. Several characteristic features of the electronic states of the cluster are revealed from these theoretical investigations based on the UB3LYP calculations.

Original language	English
Pages (from-to)	98-103
Number of pages	6
Journal	Chemical Physics Letters
Volume	506
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2011.02.030
Publication status	Published - Apr 11 2011

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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10.1016/j.cplett.2011.02.030

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abstract = "UB3LYP calculations were first performed to elucidate electronic and spin structures of the CaMn4O5 cluster in the oxygen-evolving-complex of the PSII system refined to the 1.9 X-ray resolution by Kamiya, Shen, and their collaborators. Eight different UB3LYP solutions with axial spin structures were constructed to obtain the energy levels of the cluster on the basis of their X-ray structure. The energy diagrams were analyzed in terms of the Heisenberg model that involves six effective-exchange integrals between manganese ions. Several characteristic features of the electronic states of the cluster are revealed from these theoretical investigations based on the UB3LYP calculations.",

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AU - Kanda, Keita

AU - Yamanaka, Shusuke

AU - Saito, Tohru

AU - Umena, Yasufumi

AU - Kawakami, Keisuke

AU - Shen, Jian Ren

AU - Kamiya, Nobuo

AU - Okumura, Mitsutaka

AU - Nakamura, Haruki

AU - Yamaguchi, Kizashi

PY - 2011/4/11

Y1 - 2011/4/11

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AB - UB3LYP calculations were first performed to elucidate electronic and spin structures of the CaMn4O5 cluster in the oxygen-evolving-complex of the PSII system refined to the 1.9 X-ray resolution by Kamiya, Shen, and their collaborators. Eight different UB3LYP solutions with axial spin structures were constructed to obtain the energy levels of the cluster on the basis of their X-ray structure. The energy diagrams were analyzed in terms of the Heisenberg model that involves six effective-exchange integrals between manganese ions. Several characteristic features of the electronic states of the cluster are revealed from these theoretical investigations based on the UB3LYP calculations.

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Labile electronic and spin states of the CaMn₄O₅ cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

Abstract

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