title: 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, [(Me(6)TREN)Fe(IV)=O](2+), has a quintet ground state and a low activation barrier for H-abstraction from cyclohexane, whereas its ruthenium analogue, [(Me(6)TREN)Ru(IV)=O](2+), has a triplet ground state and a high H-abstraction barrier.
authors.affiliation: Department of Bioinspired Science, Ewha Womans University, Seoul 120-750, Korea.
authors.forename: Kyung-Bin
authors.initials: KB
authors.lastname: Cho
authors.forename: Sason
authors.initials: S
authors.lastname: Shaik
authors.forename: Wonwoo
authors.initials: W
authors.lastname: Nam
mesh_terms: D003198:Computer Simulation; D005290:Ferric Compounds / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D012428:Ruthenium / Q000737:chemistry; D013816:Thermodynamics
chemical_list: D005290:Ferric Compounds; C066317:ferryl iron; D012428:Ruthenium; D007501:Iron; D010100:Oxygen