Effectiveness of Optimizing Geometry for CaMn4O5 Cluster at 1.9 Å Resolved OEC and Proposal for Oxidation Mechanism from S0 to S3 States

Based on the structure at 1.9 Å resolved OEC, which was published as PDBid=3ARC this year, the electronic structures of the CaMn4O5 cluster at S0, S1, and S2 states are examined under the geometry optimization of the mixed-valence CaMn4O5 cluster and water molecules. It is shown that optimizing geom...

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Bibliographic Details
Published in:Chemistry letters 2012-01, Vol.41 (1), p.18-20
Main Authors: Ichino, Tomoya, Yamaguchi, Kizashi, Yoshioka, Yasunori
Format: Article
Language:English
Subjects:
Atomic structure
Clusters
Electronic structure
Manganese
Optimization
Oxidation
Proposals
Valence
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Summary:Based on the structure at 1.9 Å resolved OEC, which was published as PDBid=3ARC this year, the electronic structures of the CaMn4O5 cluster at S0, 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.
ISSN:0366-7022
1348-0715
DOI:10.1246/cl.2012.18