Manganese Oxidation State Assignment for Manganese Catalase

Research output: Contribution to journalArticle

  • Authors:
  • Nathan Beal
  • Patrick O'Malley


The oxidation state assignment of the manganese ions present in the superoxidized manganese (III/IV) catalase active site is determined by comparing experimental and broken symmetry density functional theory calculated 14N, 17O, and 1H hyperfine couplings. Experimental results have been interpreted to indicate that the substrate water is coordinated to the Mn(III) ion. However, by calculating hyperfine couplings for both scenarios we show that water is coordinated to the Mn(IV) ion and that the assigned oxidation states of the two manganese ions present in the site are the opposite of that previously proposed based on experimental measurements alone.

Bibliographical metadata

Original languageEnglish
Pages (from-to)4358-4361
Number of pages4
JournalJournal of the American Chemical Society
Issue number13
Early online date23 Mar 2016
StatePublished - 2016