Labile electronic and spin states of the CaMn_4O_5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

Kanda K.; Yamanaka S.; Saito T.; Umena Y.; Kawakami K.; Shen J.-R.; Kamiya N.; Okumura M.; Nakamura H.; Yamaguchi K.

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Labile electronic and spin states of the CaMn_4O_5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

机译：PSII系统中CaMn_4O_5团簇的不稳定电子态和自旋态提高到1.9 X射线分辨率。 UB3LYP计算结果

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UB3LYP calculations were first performed to elucidate electronic and spin structures of the CaMn_4O_5 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.

机译：首先进行了UB3LYP计算，以阐明Kamiya，Shen及其合作者将PSII系统的析氧复合物中CaMn_4O_5团簇的电子结构和自旋结构细化为1.9 X射线分辨率。构造了八个具有轴向自旋结构的UB3LYP解决方案，以基于它们的X射线结构获得该簇的能级。根据海森堡模型分析了能量图，该模型涉及锰离子之间的六个有效交换积分。这些基于UB3LYP计算的理论研究揭示了团簇电子状态的几个特征。

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《Chemical Physics Letters》 |2011年第3期|共6页
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Kanda K.; Yamanaka S.; Saito T.; Umena Y.; Kawakami K.; Shen J.-R.; Kamiya N.; Okumura M.; Nakamura H.; Yamaguchi K.;
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1. Labile electronic and spin states of the CaMn_4O_5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results [J] . Kanda K., Yamanaka S., Saito T., Chemical Physics Letters . 2011,第1a3期

机译：PSII系统中CaMn_4O_5团簇的不稳定电子态和自旋态提高到1.9 X射线分辨率。 UB3LYP计算结果
2. Theory of chemical bonds in metalloenzymes XIX: labile manganese oxygen bonds of the CaMn_4O_5 cluster in oxygen evolving complex of photosystem II [J] . K. Yamaguchi, S. Yamanaka, M. Shoji, Molecular physics . 2014,第3a4期

机译：金属酶中的化学键理论十九：光系统Ⅱ的析氧复合物中CaMn_4O_5团簇的不稳定锰氧键
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Labile electronic and spin states of the CaMn_4O_5 cluster in the PSII system refined to the 1.9 X-ray resolution. UB3LYP computational results

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