Abstract
Quantum chemical modeling is employed to elucidate the catalytic cycle of a recently described supported cobalt compound that catalyzes water oxidation. Key features of the catalytic cycle include a supporting corrole that is rendered non-innocent early in the oxidation process and a pendant carboxylate moiety that functions as a general base to further activate a water molecule that nucleophilically attacks a reactive metal oxo functionality. Fluorination of the supporting corrole appears both to modulate the electrophilicity of the metal-oxo fragment and to mitigate decomposition reactions that might otherwise be expected for a corrole radical cation.
Original language | English (US) |
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Pages (from-to) | 12213-12219 |
Number of pages | 7 |
Journal | Dalton Transactions |
Volume | 41 |
Issue number | 39 |
DOIs | |
State | Published - Oct 21 2012 |