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- W2020973952 endingPage "3859" @default.
- W2020973952 startingPage "3859" @default.
- W2020973952 abstract "Density functional theory is used to explore possible mechanisms that lead to water oxidation by a bimetallic manganese catalyst developed by McKenzie and co-workers. On the basis of our calculations we propose that the key active intermediate is a mixed valent Mn(III)(μ-O)Mn(IV)-O˙ oxyl radical species, the oxyl centre being the site of nucleophilic attack by water. The mixed-valent species is in equilibrium with an isomeric diamond-core Mn(IV)(μ-O)2Mn(IV) structure, which acts as reservoir for the active species. The chemistry appears to be unique to pentadentate ligands because these shift the position of the equilibrium between the Mn(III)(μ-O)Mn(IV)-O˙ and Mn(IV)(μ-O)2Mn(IV) isomers, such that significant concentrations of the former are present in solution." @default.
- W2020973952 created "2016-06-24" @default.
- W2020973952 creator A5005247264 @default.
- W2020973952 creator A5041777006 @default.
- W2020973952 creator A5086202564 @default.
- W2020973952 date "2011-01-01" @default.
- W2020973952 modified "2023-10-18" @default.
- W2020973952 title "On the mechanism of water oxidation by a bimetallic manganese catalyst: A density functional study" @default.
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