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?

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?

The structure and reactivity of high‐valent FeVO and MnVIO oxidation catalysts containing a polyoxometalate [PW11O39]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)...

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Veröffentlicht in:Angewandte Chemie International Edition 2004-10, Vol.43 (42), p.5661-5665
Hauptverfasser: de Visser, Samuël P., Kumar, Devesh, Neumann, Ronny, Shaik, Sason
Format: Artikel
Sprache:eng
Schlagworte:
Algorithms
Binding Sites
Catalysis
Cytochrome P-450 Enzyme System - chemistry
Cytochrome P-450 Enzyme System - metabolism
cytochrome P450
density functional calculations
Electron Spin Resonance Spectroscopy
Ferrous Compounds - chemistry
Heme Oxygenase (Decyclizing) - chemistry
Heme Oxygenase (Decyclizing) - metabolism
Iron - chemistry
Isotope Labeling
Ligands
Manganese - chemistry
metalloporphyrins
Metalloporphyrins - chemistry
Molecular Structure
oxidation
Oxidation-Reduction
Oxides - chemistry
Oxygen - chemistry
polyoxometalates
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Beschreibung
Zusammenfassung:The structure and reactivity of high‐valent FeVO and MnVIO oxidation catalysts containing a polyoxometalate [PW11O39]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).
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.200453867