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

A Theory for Bioinorganic Chemical Reactivity of Oxometal Complexes and Analogous Oxidants: The Exchange and Orbital-Selection Rules

(2012) Dandamudi Usharani et al.   ACCOUNTS OF CHEMICAL RESEARCH

Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way

(2012) Wenzhen Lai et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Origins of Dramatic Axial Ligand Effects: Closed-Shell MnVO Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions

(2012) Deepa Janardanan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Thermal Hydrogen-Atom Transfer from Methane: The Role of Radicals and Spin States in Oxo-Cluster Chemistry

(2012) Nicolas Dietl et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Intramolecular Gas-Phase Reactions of Synthetic Nonheme Oxoiron(IV) Ions: Proximity and Spin-State Reactivity Rules

(2012) Rubén Mas-Ballesté et al.   CHEMISTRY-A EUROPEAN JOURNAL

Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules

(2012) Chunsen Li et al.   Chemical Science

Modeling C–H Abstraction Reactivity of Nonheme Fe(IV)O Oxidants with Alkanes: What Role Do Counter Ions Play?

(2011) Deepa Janardanan et al.   Journal of Physical Chemistry Letters

A More Reactive Trigonal-Bipyramidal High-Spin Oxoiron(IV) Complex with a cis-Labile Site

(2011) Jason England et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comparative Reactivity of Ferric-Superoxo and Ferryl-Oxo Species in Heme and Non-Heme Complexes

(2011) Lung Wa Chung et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Substrate-Triggered Activation of a Synthetic [Fe2(μ-O)2] Diamond Core for C–H Bond Cleavage

(2011) Genqiang Xue et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2011) S. Ye et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A mononuclear nonheme iron(iv)-oxo complex which is more reactive than cytochrome P450 model compound I

(2011) Mi Sook Seo et al.   Chemical Science

The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs

(2010) Sason Shaik et al.   ACCOUNTS OF CHEMICAL RESEARCH

Understanding Hydrogen Atom Transfer: From Bond Strengths to Marcus Theory

(2010) James M. Mayer   ACCOUNTS OF CHEMICAL RESEARCH

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

(2010) Caiyun Geng et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Does the TauD Enzyme Always Hydroxylate Alkanes, While an Analogous Synthetic Non-Heme Reagent Always Desaturates Them?

(2010) Dandamudi Usharani 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

Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents

(2010) Sason Shaik et al.   Nature Chemistry

Shape-Selective Interception by Hydrocarbons of the O2-Derived Oxidant of a Biomimetic Nonheme Iron Complex

(2009) Anusree Mukherjee et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

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

P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations

(2009) Sason Shaik et al.   CHEMICAL REVIEWS

Origin of the Correlation of the Rate Constant of Substrate Hydroxylation by Nonheme Iron(IV)-oxo Complexes with the Bond-Dissociation Energy of the CH Bond of the Substrate

(2009) Reza Latifi et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Peroxo and oxo intermediates in mononuclear nonheme iron enzymes and related active sites

(2009) Edward I Solomon 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

Oxidation of Cyclohexane by High-Valent Iron Bispidine Complexes: Tetradentate versus Pentadentate Ligands

(2009) Peter Comba 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

Trends in Substrate Hydroxylation Reactions by Heme and Nonheme Iron(IV)-Oxo Oxidants Give Correlations between Intrinsic Properties of the Oxidant with Barrier Height

(2009) Sam P. de Visser   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Electronic Structure of Iron Corroles: A Combined Experimental and Quantum Chemical Study

(2008) Shengfa Ye et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

The EDTA Complex of Oxidoiron(IV) as Realisation of an Optimal Ligand Environment for High Activity of FeO2+

(2008) Leonardo Bernasconi et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Oxidation of Cyclohexane by a High-Valent Iron Bispidine Complex: A Combined Experimental and Computational Mechanistic Study†

(2008) Peter Comba et al.   JOURNAL OF PHYSICAL CHEMISTRY A