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).
- Cytochrome P450
- Density functional calculations
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