Mechanism of the catalytic oxidation of hydrocarbons by N-hydroxyphthalimide: a theoretical studyElectronic supplementary information (ESI) available: all discussed TS and important intermediates (geometries, energies, ZPE, rotational constants and frequencies). See http://www.rsc.org/suppdata/cc/b4/b401050g/

Abstract

The mechanism of the recently proposed catalytic oxidation of hydrocarbons by oxygen in the presence of N-hydroxyphthalimide (NHPI) was established by quantum chemical calculations, consistent with experiments.