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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?
Author(s) -
de Visser Samuël P.,
Kumar Devesh,
Neumann Ronny,
Shaik Sason
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200453867
Subject(s) - polyoxometalate , lacunary function , manganese , reactivity (psychology) , ligand (biochemistry) , chemistry , heme , catalysis , enzyme , combinatorial chemistry , biochemistry , organic chemistry , mathematics , receptor , pathology , pure mathematics , medicine , alternative medicine
The structure and reactivity of high‐valent Fe V O and Mn VI O oxidation catalysts containing a polyoxometalate [PW 11 O 39 ] 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).