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 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).