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

61 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

Access to Document

10.1016/j.cplett.2011.02.030

Cite this

@article{c21970574a4e4459b6635110190ce8b6,

title = "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 = "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.",

author = "Keita Kanda and Shusuke Yamanaka and Tohru Saito and Yasufumi Umena and Keisuke Kawakami and Shen, {Jian Ren} and Nobuo Kamiya and Mitsutaka Okumura and Haruki Nakamura and Kizashi Yamaguchi",

year = "2011",

month = apr,

day = "11",

doi = "10.1016/j.cplett.2011.02.030",

language = "English",

volume = "506",

pages = "98--103",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

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

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=79953213623&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=79953213623&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2011.02.030

DO - 10.1016/j.cplett.2011.02.030

M3 - Article

AN - SCOPUS:79953213623

VL - 506

SP - 98

EP - 103

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -

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

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this