Electronic structure analysis of multistate reactivity in transition metal catalyzed reactions: the case of C-H bond activation by non-heme iron(IV)-oxo cores.

Abstract

This perspective discusses the principles of the multistate scenario often encountered in transition metal catalyzed reactions, and is organized as follows. First, several important theoretical concepts (physical versus formal oxidation states, orbital interactions, use of (spin) natural and corresponding orbitals, exchange enhanced reactivity and the… (More)
DOI: 10.1039/c3cp00080j

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