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首页> 外文期刊>Chemistry Letters >Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 A Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States
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Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 A Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States

机译:在1.9 A解析的OEC下优化CaMn4O5团簇的几何形状的有效性以及从S0到S3态的氧化机理的建议

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摘要

Based on the structure at 1.9 A resolved OEC, which was published as PDBid=3ARC this year, the electronic structures of the CaMn4O5 cluster at So, S1, and S2 states are examined under the geometry optimization of the mixed-valence CaMn4O5 cluster and water molecules. It is shown that optimizing geometry purifies the spin structures of four manganese atoms, easily determining their oxidation states. It is also shown that one of two water molecules is a substrate for the oxidation to yield the oxygen molecule.
机译:根据今年发布为PDBid = 3ARC的1.9 A解析OEC的结构,在混合价CaMn4O5团簇和水的几何结构优化下,研究了So,S1和S2状态下CaMn4O5团簇的电子结构分子。结果表明,优化几何形状可以纯化四个锰原子的自旋结构,从而轻松确定其氧化态。还显示出两个水分子之一是用于氧化产生氧分子的底物。

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