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

Abstract

Computations show that a non-heme iron(iv)-oxo complex with a trigonal bipyramidal structure, [(Me6TREN)FeIVO]2+, has a quintet ground state and a low activation barrier for H-abstraction from cyclohexane, whereas its ruthenium analogue, [(Me6TREN)Ru IVO]2+, has a triplet ground state and a high H-abstraction barrier. © 2010 The Royal Society of Chemistry.