Nonradical mechanism for methane hydroxylation by iron-oxo complexes

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108 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)375-382
Number of pages8
JournalAccounts of Chemical Research
Issue number6
Publication statusPublished - Jun 2006

All Science Journal Classification (ASJC) codes

  • General Chemistry


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