Hydroxylation catalysis by mononuclear and dinuclear iron oxo catalysts: a methane monooxygenase model system versus the Fenton reagent Fe(IV)O(H2O)5(2+).

No abstract is available for this paper.

• Publication year

  2012

• Venue

  Inorganic Chemistry

• Publication date

  2012-01-02

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1021/ic200754wPMID 22221279
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• The activation strain model of chemical reactivity.

  2010cited by this paper
• Is [FeO](2+) the active center also in iron containing zeolites? A density functional theory study of methane hydroxylation catalysis by Fe-ZSM-5 zeolite.

  2010cited by this paper
• The fundamental role of exchange-enhanced reactivity in C-H activation by S=2 oxo iron(IV) complexes.

  2010cited by this paper
• A synthetic high-spin oxoiron(IV) complex: generation, spectroscopic characterization, and reactivity.

  2009cited by this paper
• Activation of the C-H bond by electrophilic attack: theoretical study of the reaction mechanism of the aerobic oxidation of alcohols to aldehydes by the Cu(bipy)(2+)/2,2,6,6-tetramethylpiperidinyl-1-oxy cocatalyst system.

  2009cited by this paper
• 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)(p)2+, M = V-Cu.

  2009cited by this paper
• Generation of ferryl species through dioxygen activation in iron/EDTA systems: a computational study.

  2009cited by this paper
• O2 activation in a dinuclear Fe(II)/EDTA complex: spin surface crossing as a route to highly reactive Fe(IV)oxo species.

  2009cited by this paper
• Structural model studies for the peroxo intermediate P and the reaction pathway from P-->Q of methane monooxygenase using broken-symmetry density functional calculations.

  2008cited by this paper
• Oxidation of methanol by FeO2+ in water: DFT calculations in the gas phase and ab initio MD simulations in water solution.

  2008cited by this paper
• A two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants.

  2008cited by this paper
• Accurate Spin-State Energies for Iron Complexes.

  2008cited by this paper
• Bio-inspired oxidation of methane in water catalyzed by N-bridged diiron phthalocyanine complex.

  2008cited by this paper
• The Role of Equatorial and Axial Ligands in Promoting the Activity of Non-Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation

  2007cited by this paper
• Oxidative properties of FeO2+: electronic structure and solvation effects.

  2007cited by this paper
• Non-heme Fe(IV)-oxo intermediates.

  2007cited by this paper
• Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states.

  2007cited by this paper
• Transition-state energy and position along the reaction coordinate in an extended activation strain model.

  2007cited by this paper
• Electronic Structure of Trigonal-Planar Transition-Metal-Imido Complexes:  Spin-State Energetics, Spin-Density Profiles, and the Remarkable Performance of the OLYP Functional.

  2007cited by this paper
• High-valent iron(IV)-oxo complexes of heme and non-heme ligands in oxygenation reactions.

  2007cited by this paper
• PdnCO (n = 1,2): accurate Ab initio bond energies, geometries, and dipole moments and the applicability of density functional theory for fuel cell modeling.

  2006cited by this paper
• Two-state reactivity in alkane hydroxylation by non-heme iron-oxo complexes.

  2006cited by this paper
• Modeling enzymatic reactions involving transition metals.

  2006cited by this paper
• Theoretical studies of enzyme mechanisms involving high-valent iron intermediates.

  2006cited by this paper
• Spectroscopy and electronic structures of mono- and binuclear high-valent non-heme iron-oxo systems.

  2006cited by this paper
• Nonradical mechanism for methane hydroxylation by iron-oxo complexes.

  2006cited by this paper
• Possible active sites in Fe/ZSM-5 zeolite for the direct benzene hydroxylation to phenol: 1. μ-Oxo[Fe, M] species (M = Fe, Al)

  2006cited by this paper
• Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450.

  2005cited by this paper
• Fragment-oriented design of catalysts based on the activation strain model

  2005cited by this paper
• Density functionals for inorganometallic and organometallic chemistry.

  2005cited by this paper
• Methane-to-methanol oxidation by the hydrated iron(IV) oxo species in aqueous solution: a combined DFT and car-parrinello molecular dynamics study.

  2004cited by this paper
• Quantum mechanical/molecular mechanical investigation of the mechanism of C-H hydroxylation of camphor by cytochrome P450cam: theory supports a two-state rebound mechanism.

  2004cited by this paper
• Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

  2004cited by this paper
• Molecular genetics of methane oxidation

  2004cited by this paper
• Performance of the OPBE exchange-correlation functional

  2004cited by this paper
• Quantum chemical studies of radical-containing enzymes.

  2003cited by this paper
• How iron-containing proteins control dioxygen chemistry: a detailed atomic level description via accurate quantum chemical and mixed quantum mechanics/molecular mechanics calculations

  2003cited by this paper
• Mechanistic studies on the hydroxylation of methane by methane monooxygenase.

  2003cited by this paper
• Non-heme iron enzymes: Contrasts to heme catalysis

  2003cited by this paper
• Particulate methane monooxygenase from Methylosinus trichosporium is a copper-containing enzyme.

  2002cited by this paper
• Quantum chemical studies of methane monooxygenase: comparision with P450.

  2002cited by this paper
• Computational studies of reaction mechanisms of methane monooxygenase and ribonucleotide reductase

  2002cited by this paper
• Hydroxylation of methane by non-heme diiron enzymes: molecular orbital analysis of C-H bond activation by reactive intermediate Q.

  2002cited by this paper
• Theoretical study of the mechanism of alkane hydroxylation and ethylene epoxidation reactions catalyzed by diiron bis-oxo complexes. The effect of substrate molecules.

  2002cited by this paper
• Theoretical study on kinetic isotope effects in the CH bond activation of alkanes by iron-oxo complexes

  2002cited by this paper
• Improvement of the purification method for retaining the activity of the particulate methane monooxygenase from Methylosinus trichosporium OB3b

  2002cited by this paper
• Chemical Involvement of Solvent Water Molecules in Elementary Steps of the Fenton Oxidation Reaction.

  2001cited by this paper
• Dioxygen Activation and Methane Hydroxylation by Soluble Methane Monooxygenase: A Tale of Two Irons and Three Proteins.

  2001cited by this paper
• A Quantum Chemical Approach to the Study of Reaction Mechanisms of Redox-Active Metalloenzymes

  2001cited by this paper
• Large-scale ab initio quantum chemical calculations on biological systems.

  2001cited by this paper
• Left-right correlation energy

  2001cited by this paper
• Chemistry with ADF

  2001cited by this paper
• DFT study of the active intermediate in the Fenton reaction.

  2001cited by this paper
• Kinetics and activation thermodynamics of methane monooxygenase compound Q formation and reaction with substrates.

  2000cited by this paper
• Molecular biology and regulation of methane monooxygenase

  2000cited by this paper
• Transition-metal systems in biochemistry studied by high-accuracy quantum chemical methods.

  2000cited by this paper
• Quantum Chemical Studies on Metal-Oxo Species Related to the Mechanisms of Methane Monooxygenase and Photosynthetic Oxygen Evolution

  2000cited by this paper
• Formation of an Iron-Oxo Species upon Decomposition of Dinitrogen Oxide on a Model of Fe-ZSM-5 Zeolite.

  2000cited by this paper
• Geometry optimizations in the zero order regular approximation for relativistic effects.

  1999cited by this paper
• Component interactions in the soluble methane monooxygenase system from Methylococcus capsulatus (Bath).

  1999cited by this paper
• Mechanism of the methane → methanol conversion reaction catalyzed by methane monooxygenase: A density functional study

  1999cited by this paper
• Two-step concerted mechanism for alkane hydroxylation on the ferryl active site of methane monooxygenase

  1998cited by this paper
• The Particulate Methane Monooxygenase from Methylococcus capsulatus (Bath) Is a Novel Copper-containing Three-subunit Enzyme

  1998cited by this paper
• ACTIVATION OF C-H BONDS BY METAL COMPLEXES

  1997cited by this paper
• Activation of Cminus signH Bonds by Metal Complexes.

  1997cited by this paper
• An Fe2IVO2 Diamond Core Structure for the Key Intermediate Q of Methane Monooxygenase

  1997cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Modeling the Oxygen Activation Chemistry of Methane Monooxygenase and Ribonucleotide Reductase

  1996cited by this paper
• Multicopper Oxidases and Oxygenases.

  1996cited by this paper
• Methanotrophic bacteria.

  1996cited by this paper
• Economics of natural gas conversion processes

  1995cited by this paper
• Kinetic and spectroscopic characterization of intermediates and component interactions in reactions of methane monooxygenase from Methylococcus capsulatus (Bath)

  1995cited by this paper
• Relativistic total energy using regular approximations

  1994cited by this paper
• Spectroscopic detection of intermediates in the reaction of dioxygen with the reduced methane monooxygenase/hydroxylase from Methylococcus capsulatus (Bath)

  1994cited by this paper
• A Mercury-Catalyzed, High-Yield System for the Oxidation of Methane to Methanol

  1993cited by this paper
• Theoretical Investigation on Base-Induced 1,2-Eliminations in the Model System F- + CH3CH2F. The Role of the Base as Catalyst

  1993cited by this paper
• ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE

  1989cited by this paper
• Methane monooxygenase from Methylosinus trichosporium OB3b. Purification and properties of a three-component system with high specific activity from a type II methanotroph.

  1989cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Purification and characterization of component A of the methane monooxygenase from Methylococcus capsulatus (Bath).

  1984cited by this paper
• New findings in methane-utilizing bacteria highlight their importance in the biosphere and their commercial potential

  1980cited by this paper
• Resolution of the methane mono-oxygenase of Methylococcus capsulatus (Bath) into three components. Purification and properties of component C, a flavoprotein.

  1978cited by this paper
• Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

  1973cited by this paper

• A green method on dipole solvent as "Activators": γ-valerolactone/H2O system promoted degradation of ciprofloxacin by ferrate(Ⅵ).

  2024cites this paper
• On the Nature of the Carbonyl versus Phosphoryl Binding in Uranyl Nitrate.

  2020cites this paper
• Unraveling reaction networks behind the catalytic oxidation of methane with H2O2 over a mixed-metal MIL-53(Al,Fe) MOF catalyst

  2018cites this paper
• A hydroperoxo-rebound mechanism of alkane oxidation with hydrogen peroxide catalyzed by binuclear manganese(IV) complex in the presence of an acid with involvement of atmospheric dioxygen

  2017cites this paper
• Making and breaking of the OO bond at iron complexes

  2017cites this paper
• Analysis of Hydrogen Atom Abstraction from Ethylbenzene by an FeVO(TAML) Complex.

  2017cites this paper
• Strategies for the direct catalytic valorization of methane using heterogeneous catalysis:challenges and opportunities

  2016cites this paper
• Complexation Behavior of the Tri-n-butyl Phosphate Ligand with Pu(IV) and Zr(IV): A Computational Study.

  2016cites this paper
• Climate engineering by mimicking natural dust climate control: the iron salt aerosol method

  2016cites this paper
• Climate engineering by mimicking the natural dust climate control : 29 the Iron Salt Aerosols method

  2016cites this paper
• Theoretical Study on Methane Oxidation Catalyzed by Fe/ZSM-5: The Significant Role of Water on Binuclear Iron Active Sites

  2016cites this paper
• The activation strain model and molecular orbital theory

  2015cites this paper
• Spectral, Computational, Electrochemical and Antibacterial Studies of Iron(III)–Salen Complexes

  2015cites this paper
• Ligand Field Effects and the High Spin–High Reactivity Correlation in the H Abstraction by Non-Heme Iron(IV)–Oxo Complexes: A DFT Frontier Orbital Perspective

  2015cites this paper
• Synthesis and Crystal Structure of a μ-Oxido-Bridged Dinuclear Iron(III) Complex Derived From 3, 5-Dichlorosalicylaldehyde and 4-(2-Aminoethyl)morpholine

  2015cites this paper
• Spectral, Computational, Electrochemical and Antibacterial Studies of Iron(III)–Salen Complexes

  2015cites this paper
• Synthesis and Characterization of Bio‐Inspired Diiron Complexes and Their Catalytic Activity for Direct Hydroxylation of Aromatic Compounds

  2015cites this paper
• Computational electrochemistry: prediction of liquid-phase reduction potentials.

  2014cites this paper
• Applications of density functional theory to iron-containing molecules of bioinorganic interest

  2014cites this paper
• Demonstration of the heterolytic O-O bond cleavage of putative nonheme iron(II)-OOH(R) complexes for Fenton and enzymatic reactions.

  2014cites this paper
• C-H functionalization: thoroughly tuning ligands at a metal ion, a chemist can greatly enhance catalyst's activity and selectivity.

  2013cites this paper
• Ferrate(VI) and ferrate(V) oxidation of organic compounds: Kinetics and mechanism

  2013cites this paper
• Mild oxidative alkane functionalization with peroxides in the presence of ferrocene

  2013cites this paper
• Experimental and Theoretical Studies of TAML® Activators : Pharmaceuticals Degradation, Nuclear Tunneling and Electronic Structure Analysis

  2013cites this paper
• DFT study of the mechanism for methane hydroxylation by soluble methane monooxygenase (sMMO): effects of oxidation state, spin state, and coordination number.

  2013cites this paper
• Oxygenation of saturated and aromatic hydrocarbons with H2O2 catalysed by the carbonyl thiophenolate iron complex (OC)3Fe(PhS)2Fe(CO)3

  2013cites this paper