Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes

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).