Theoretical predictions of a highly reactive non-heme Fe(IV)=O complex with a high-spin ground state.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- Chemical communications
دوره 46 25 شماره
صفحات -
تاریخ انتشار 2010