Computer-generated high-valent iron-oxo and manganese-oxo species with polyoxometalate ligands: How do they compare with the iron-oxo active species of heme enzymes?

Samüel P. De Visser, Devesh Kumar, Ronny Neumann, Sason Shaik

Research output: Contribution to journalArticle

61 Citations (Scopus)


The structure and reactivity of high-valent FeVO and Mn VIO oxidation catalysts containing a polyoxometalate [PW 11O39]7- lacunary ligand (2) have been investigated by a computational study. Calculations have demonstrated there is an intriguing analogy between these species and the active species (1) of the enzyme cytochrome P450 (see scheme).

Original languageEnglish
Pages (from-to)5661-5665
Number of pages5
JournalAngewandte Chemie - International Edition
Issue number42
Publication statusPublished - Oct 25 2004



  • Cytochrome P450
  • Density functional calculations
  • Metalloporphyrins
  • Oxidation
  • Polyoxometalates

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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