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

Geng, Caiyun; Ye, Shengfa; Neese, Frank

doi:10.1002/anie.201001850

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

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Geng, C., Ye, S., & Neese, F. (2010). Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes. Angewandte Chemie International Edition, 49(33), 5717-5720. doi:10.1002/anie.201001850.

Cite as: https://hdl.handle.net/21.11116/0000-0008-1021-0

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).