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Acc Chem Res. 2006 Jun;39(6):375-82.

Nonradical mechanism for methane hydroxylation by iron-oxo complexes.

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Institute for Materials Chemistry and Engineering, Kyushu University, Fukuoka 812-8581, Japan.


A nonradical mechanism for methane hydroxylation by the bare FeO+ complex, Fe-ZSM-5 zeolite, and soluble methane monooxygenase is proposed from quantum chemical calculations. This mechanism is applicable when a metal-oxo species is coordinatively unsaturated. Direct interaction between methane and a metal active center can form a weakly bound methane complex in the initial stages of this reaction. Subsequent C-H bond cleavage to form an intermediate with an HO-Fe-CH3 moiety in a nonradical manner and recombination of the resultant OH and CH3 ligands take place at a metal active center to form a final methanol complex. Thus, this is a nonradical, two-step reaction. The fact that methyl radical is 10-20 kcal/mol less stable than secondary and tertiary carbon radicals and benzyl radicals leads us to propose this mechanism.

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