Does a higher metal oxidation state necessarily imply higher reactivity toward H-atom transfer? A computational study of C–H bond oxidation by high-valent iron-oxo and -nitrido complexes

Comparison of the Reactivity of Nonheme Iron(IV)-Oxo versus Iron(IV)-Imido Complexes: Which is the Better Oxidant?

(2013) Anil Kumar Vardhaman et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Observing the Formation and the Reactivity of an Octahedral Iron(V) Nitrido Complex in Real Time

(2013) Joel Torres-Alacan et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical studies on concerted versus two steps hydrogen atom transfer reaction by non-heme MnIV/IIIO complexes: how important is the oxo ligand basicity in the C–H activation step?

(2013) Madhavan Jaccob et al.   DALTON TRANSACTIONS

Comparative Insight into Electronic Properties and Reactivities toward C–H Bond Activation by Iron(IV)–Nitrido, Iron(IV)–Oxo, and Iron(IV)–Sulfido Complexes: A Theoretical Investigation

(2013) Hao Tang et al.   INORGANIC CHEMISTRY

Mechanistic Insights on the ortho-Hydroxylation of Aromatic Compounds by Non-heme Iron Complex: A Computational Case Study on the Comparative Oxidative Ability of Ferric-Hydroperoxo and High-Valent FeIV═O and FeV═O Intermediates

(2013) Azaj Ansari et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2013) Shengfa Ye et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

High-valent nonheme iron-oxo complexes: Synthesis, structure, and spectroscopy

(2012) Aidan R. McDonald et al.   COORDINATION CHEMISTRY REVIEWS

A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent FeIVNTs species

(2012) Madhavan Jaccob et al.   DALTON TRANSACTIONS

One-electron oxidation of an oxoiron(IV) complex to form an [O═FeV═NR]+center

(2012) Katherine M. Van Heuvelen et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Nonheme oxoiron(iv) complexes of pentadentate N5 ligands: spectroscopy, electrochemistry, and oxidative reactivity

(2012) Dong Wang et al.   Chemical Science

The biology and chemistry of high-valent iron–oxo and iron–nitrido complexes

(2012) Johannes Hohenberger et al.   Nature Communications

Dioxygen Activation in Soluble Methane Monooxygenase

(2011) Christine E. Tinberg et al.   ACCOUNTS OF CHEMICAL RESEARCH

Role of metal–oxo complexes in the cleavage of C–H bonds

(2011) A. S. Borovik   CHEMICAL SOCIETY REVIEWS

The structure and reactivity of iron nitride complexes

(2011) Jeremy M. Smith et al.   DALTON TRANSACTIONS

Perferryl FeV–Oxo Nonheme Complexes: Do They Have High-Spin or Low-Spin Ground States?

(2011) Hui Chen et al.   Journal of Chemical Theory and Computation

On the Reactivity of Mononuclear Iron(V)oxo Complexes

(2011) Soumen Kundu 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

Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions

(2011) Irene Prat et al.   Nature Chemistry

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

Synthesis, Structure, and Reactivity of an Iron(V) Nitride

(2011) J. J. Scepaniak et al.   SCIENCE

X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor

(2011) K. M. Lancaster et al.   SCIENCE

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular 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 mystery of cytochrome P450 Compound I

(2010) Christiane Jung   BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS

Current challenges of modeling diiron enzyme active sites for dioxygen activation by biomimetic synthetic complexes

(2010) Simone Friedle et al.   CHEMICAL SOCIETY REVIEWS

Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory

(2010) Shengfa Ye et al.   INORGANIC CHEMISTRY

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

(2010) Sason Shaik et al.   Nature Chemistry

Formation of Ammonia from an Iron Nitrido Complex

(2009) Jeremiah J. Scepaniak et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Olefin-Dependent Discrimination between Two Nonheme HOFeVO Tautomeric Species in Catalytic H2O2Epoxidations

(2009) Anna Company 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

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

An Iron Nitride Complex

(2008) Carola Vogel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

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

Axial Ligand Effects on the Geometric and Electronic Structures of Nonheme Oxoiron(IV) Complexes

(2008) Timothy A. Jackson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural and Spectroscopic Characterization of an Electrophilic Iron Nitrido Complex

(2008) Jeremiah J. Scepaniak et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Biologically inspired oxidation catalysis

(2008) Lawrence Que et al.   NATURE

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