Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition state

Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)-Oxo Complexes

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The Fundamental Role of Exchange-Enhanced Reactivity in CH Activation by S=2 Oxo Iron(IV) Complexes

(2010) Deepa Janardanan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway

(2010) Jason England et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Million-fold activation of the [Fe2(µ-O)2] diamond core for C–H bond cleavage

(2010) Genqiang Xue et al.   Nature Chemistry

A Synthetic High-Spin Oxoiron(IV) Complex: Generation, Spectroscopic Characterization, and Reactivity

(2009) Jason England et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers

(2009) Shengfa Ye et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

What Singles out the FeO2+Moiety? A Density-Functional Theory Study of the Methane-to-Methanol Reaction Catalyzed by the First Row Transition-Metal Oxide Dications MO(H2O)p2+, M = V−Cu

(2009) Carine Michel et al.   INORGANIC CHEMISTRY

Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study

(2009) Yi Wang et al.   JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

A Two-State Reactivity Rationale for Counterintuitive Axial Ligand Effects on the CH Activation Reactivity of Nonheme FeIVO Oxidants

(2008) Hajime Hirao et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends

(2008) John F. Berry et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS