| Abstract
| - We present a comprehensive survey of different CH activation pathways over various kinds ofactive sites of terminal oxygens [O] and bridge oxygens [O] by using Mo3O9 model systems. Thisallows us to provide some insights into fundamental issues concerning CH activation by metal oxo speciesinvolved in many heterogeneous, homogeneous, and enzymatic processes. We show that H abstraction isthe most feasible reaction pathway for the activation of a CH bond on molybdenum oxides; and that[O] is more active than [O]. Our calculations also suggest that (2+2) can be an alternative if MObond possesses a high polarity, while (5+2) can provide another effective pathway if two MO bonds arein close proximity. Implications for the related heterogeneous, homogeneous, and enzymatic processesare discussed.
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