Theoretical predictions of a highly reactive non-heme Fe(IV)=O complex with a high-spin ground state.
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.
Cho
Kyung-Bin
KB
Department of Bioinspired Science, Ewha Womans University, Seoul 120-750, Korea.
Shaik
Sason
S
Nam
Wonwoo
W
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
D005290:Ferric Compounds; C066317:ferryl iron; D012428:Ruthenium; D007501:Iron; D010100:Oxygen