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 output: Contribution to journalArticle

54 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 languageEnglish
Pages (from-to)98-103
Number of pages6
JournalChemical Physics Letters
Volume506
Issue number1-3
DOIs
Publication statusPublished - Apr 11 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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