Theoretical predictions of a highly reactive non-heme Fe(Ⅳ)=O complex with a high-spin ground state

摘要

Computations show that a non-heme iron(Ⅳ)-oxo complex with a trigonal bipyramidal structure, [(Me_6TREN)Fe~Ⅳ=O]~(2+), has a quintet ground state and a low activation barrier for H-abstraction from cyclohexane, whereas its ruthenium analogue, I(Me_6TREN)Ru~Ⅳ=O]~(2+), has a triplet ground state and a high H-abstraction barrier.