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Free keywords:
C-H activation; density functional calculations;iron-oxo species; reaction mechanisms
Abstract:
New high‐spin pathways: All four feasible reaction pathways for alkane hydroxylation by nonheme iron(IV)–oxo complexes have been investigated by computational methods. The triplet σ path is too high in energy to be involved in C-H bond activation, but the reactivity of the quintet π channel competes with the triplet path and may thus offer a new approach for specific control of C-H bond activation by iron(IV)–oxo species (see scheme).
