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 |
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| container_issue | 42 |
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| container_title | Angewandte Chemie International Edition |
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| creator | de Visser, Samuël P. Kumar, Devesh Neumann, Ronny Shaik, Sason |
| description | 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). |
| doi_str_mv | 10.1002/anie.200453867 |
| format | Article |
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| issn | 1433-7851 1521-3773 |
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| source | MEDLINE; Wiley Online Library All Journals |
| subjects | 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 |
| title | 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? |
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