H2 oxidation versus organic substrate oxidation in non-heme iron mediated reactions with H2O2.

Herein we show that species generated upon reaction of α-[Fe(CF3SO3)2(BPMCN)] (BPMCN = N,N'-bis(2-pyridylmethyl)-trans-1,2-diaminocyclohexane) with H2O2 (putatively [Fe(V)(O)(OH)(BPMCN)]) is able to efficiently oxidize H2 to H2O even in the presence of organic substrates, while species formed in the presence of acetic acid (putatively [Fe(V)(O)(OAc)(BPMCN)]) prefer organic substrate oxidation over H2 activation. Mechanistic implications have been analysed with the aid of computational methods.