Quantum chemical characterization of the mechanism of a supported cobalt-based water oxidation catalyst

Mehmed Z. Ertem, Christopher J. Cramer

Research output: Contribution to journalArticlepeer-review

41 Scopus citations

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 languageEnglish (US)
Pages (from-to)12213-12219
Number of pages7
JournalDalton Transactions
Volume41
Issue number39
DOIs
StatePublished - Oct 21 2012

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