C–H oxidation by hydroxo manganese(v) porphyrins: a DFT study

• DOI: 10.1039/b821029b
• Publication Date: 2009-02-17T15:04:17Z
• Authors: David Balcells; Christophe Raynaud; Robert H. Crabtree; Odile Eisenstein
• Keywords: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry; Porphyrins; [CHIM.INOR]Chemical Sciences/Inorganic chemistry; Oxidation-Reduction; 01 natural sciences; Carbon; Hydrogen; 0104 chemical sciences

A DFT study on toluene oxidation by Mn(V) porphyrins shows that both MnV(O) and, remarkably, MnV(OH) are potent H-atom abstractors.