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Exchange-enhanced reactivity in bond activation by metal–oxo enzymes and synthetic reagents
64/64 checkable references clean · checked 2026-07-22
Every reference with a DOI in the deposited reference list resolved to a known work in Crossref or DataCite at the dated check, and none carried a retraction, withdrawal, or removal notice.
2 without a DOI — not checked. A reference deposited without a DOI is never matched by title or guessed at; it stays outside the checked set, and this line discloses that.
The 64 checked references that resolve
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Transition‐State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model
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Two States and Two More in the Mechanisms of Hydroxylation and Epoxidation by Cytochrome P450
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Theoretical Investigation of C−H Hydroxylation by (N4Py)Fe<sup>IV</sup>O<sup>2+</sup>: An Oxidant More Powerful than P450?
resolves10.1021/ja061609o
Two-State Reactivity in Alkane Hydroxylation by Non-Heme Iron−Oxo Complexes
resolves10.1021/ar600042c
Reactivity of High-Valent Iron–Oxo Species in Enzymes and Synthetic Reagents: A Tale of Many States
resolves10.1002/anie.201000004
The Fundamental Role of Exchange‐Enhanced Reactivity in CH Activation by <i>S</i>=2 Oxo Iron(IV) Complexes
resolves10.1021/ja061581g
Propene Activation by the Oxo-Iron Active Species of Taurine/α-Ketoglutarate Dioxygenase (TauD) Enzyme. How Does the Catalysis Compare to Heme-Enzymes?
resolves10.1021/jp0730444
Quantum Chemical Modeling of the Oxidation of Dihydroanthracene by the Biomimetic Nonheme Iron Catalyst [(TMC)Fe<sup>IV</sup>(O)]<sup>2+</sup>
resolves10.1002/ejic.200601238
The Role of Equatorial and Axial Ligands in Promoting the Activity of Non‐Heme Oxidoiron(IV) Catalysts in Alkane Hydroxylation
resolves10.1007/s00775-009-0607-4
Steric hindrance effect of the equatorial ligand on Fe(IV)O and Ru(IV)O complexes: a density functional study
resolves10.1016/j.cbpa.2009.02.007
Quantum chemical studies of C–H activation reactions by high-valent nonheme iron centers
resolves10.1002/anie.200705880
Experiment and Theory Reveal the Fundamental Difference between Two‐State and Single‐State Reactivity Patterns in Nonheme Fe<sup>IV</sup>O versus Ru<sup>IV</sup>O Oxidants
resolves10.1039/c0cc00292e
Theoretical predictions of a highly reactive non-heme Fe(iv)O complex with a high-spin ground state
resolves10.1002/chem.200701739
A Two‐State Reactivity Rationale for Counterintuitive Axial Ligand Effects on the CH Activation Reactivity of Nonheme Fe<sup>IV</sup>O Oxidants
resolves10.1021/ja065365j
What Factors Influence the Ratio of CH Hydroxylation versus CC Epoxidation by a Nonheme Cytochrome P450 Biomimetic?
resolves10.1021/ja074900s
Spectroscopic and Quantum Chemical Studies on Low-Spin Fe<sup>IV</sup>O Complexes: Fe−O Bonding and Its Contributions to Reactivity
resolves10.1021/ar700027f
High-Valent Iron(IV)–Oxo Complexes of Heme and Non-Heme Ligands in Oxygenation Reactions
resolves10.1021/ja067899q
Spectroscopic and Computational Evaluation of the Structure of the High-Spin Fe(IV)-Oxo Intermediates in Taurine: α-Ketoglutarate Dioxygenase from <i>Escherichia coli</i> and Its His99Ala Ligand Variant
resolves10.1021/ar700052v
Finding Intermediates in the O<sub>2</sub> Activation Pathways of Non-Heme Iron Oxygenases
resolves10.1021/ar600040e
Substrate Trafficking and Dioxygen Activation in Bacterial Multicomponent Monooxygenases
resolves10.1073/pnas.0605067103
Spectroscopic and electronic structure studies of aromatic electrophilic attack and hydrogen-atom abstraction by non-heme iron enzymes
resolves10.1002/chem.200390006
Mechanism of Dioxygen Cleavage in Tetrahydrobiopterin‐Dependent Amino Acid Hydroxylases
resolves10.1038/nchem.586
Million-fold activation of the [Fe2(µ-O)2] diamond core for C–H bond cleavage
resolves10.1016/j.ijms.2004.06.006
On the spin-forbiddeness of gas-phase ion–molecule reactions: a fruitful intersection of experimental and computational studies
resolves10.1021/j100331a026
Relationships between bond energies in coordinatively unsaturated and coordinatively saturated transition-metal complexes: a quantitative guide for single, double, and triple bonds
resolves10.1021/j100306a024
Theoretical studies of transition-metal hydrides. 2. Calcium monohydride(1+) through zinc monohydride(1+)
resolves10.1021/j100319a005
Early- versus late-transition-metal-oxo bonds: the electronic structure of oxovanadium(1+) and oxoruthenium(1+)
resolves10.1039/a809385g
A theoretical study of electronic factors affecting hydroxylation by model ferryl complexes of cytochrome P-450 and horseradish peroxidase
resolves10.1021/ed056p294
Quantum mechanics and chemical bonding in inorganic complexes. II. Valency and inorganic metal complexes
resolves10.1146/annurev.pc.29.100178.002051
The Description of Chemical Bonding From AB Initio Calculations
resolves10.1021/j100038a030
Gas Phase Reactions of Second-Row Transition Metal Atoms with Small Hydrocarbons: Experiment and Theory
resolves10.1021/ja00210a017
Electronic effects in C-H and C-C bond activation. State-specific reactions of FE+ (6D,4F) with methane, ethane, and propane
resolves10.1021/ja00100a041
Insertion of Sc+ into H2: The First Example of Cluster-Mediated .sigma.-Bond Activation by a Transition Metal Center
resolves10.1021/ct9006234
Multiple Low-Lying States for Compound I of P450<sub>cam</sub>and Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
resolves10.1021/jz100359h
Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories
resolves10.1021/ar100038u
The Valence Bond Way: Reactivity Patterns of Cytochrome P450 Enzymes and Synthetic Analogs
resolves10.1021/ic802095m
What Singles out the FeO<sup>2+</sup>Moiety? A Density-Functional Theory Study of the Methane-to-Methanol Reaction Catalyzed by the First Row Transition-Metal Oxide Dications MO(H<sub>2</sub>O)<sub><i>p</i></sub><sup>2+</sup>, M = V−Cu
resolves10.1021/jp980929u
Theoretical Investigation of Two-State-Reactivity Pathways of H−H Activation by FeO<sup>+</sup>: Addition−Elimination, “Rebound”, and Oxene-Insertion Mechanisms
resolves10.1021/cr900121s
P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
resolves10.1021/ja066847y
What is the Active Species of Cytochrome P450 during Camphor Hydroxylation? QM/MM Studies of Different Electronic States of Compound I and of Reduced and Oxidized Iron−Oxo Intermediates
resolves10.1021/ja909923w
Redox Potential and C−H Bond Cleaving Properties of a Nonheme Fe<sup>IV</sup>═O Complex in Aqueous Solution
resolves10.1002/chem.200900211
Origin of the Correlation of the Rate Constant of Substrate Hydroxylation by Nonheme Iron(IV)–oxo Complexes with the Bond‐Dissociation Energy of the CH Bond of the Substrate
resolves10.1002/anie.201001850
Analysis of Reaction Channels for Alkane Hydroxylation by Nonheme Iron(IV)–Oxo Complexes
resolves10.1002/1521-3765(20020916)8:18<4299::AID-CHEM4299>3.0.CO;2-B
Chromium–Salen-Mediated Alkene Epoxidation: A Theoretical and Experimental Study Indicates the Importance of Spin-Surface Crossing and the Presence of a Discrete Intermediate
resolves10.1021/ja0167553
Spin Surface Crossing in Chromium-Mediated Olefin Epoxidation with O<sub>2</sub>
resolves10.1021/ja984429q
Unusual Kinetic Stability of a Ground-State Singlet Oxomanganese(V) Porphyrin. Evidence for a Spin State Crossing Effect
resolves10.1021/ic060306s
Electronic Structure and Reactivity of Isomeric Oxo-Mn(V) Porphyrins: Effects of Spin-State Crossing and p<i>K</i><sub>a</sub> Modulation
resolves10.1039/B715939K
The rebound mechanism in catalytic C–H oxidation by MnO(tpp)Cl from DFT studies: electronic nature of the active species
resolves10.1021/ja0638455
Characterization of Manganese(V)−Oxo Polyoxometalate Intermediates and Their Properties in Oxygen-Transfer Reactions
resolves10.1021/ic0012221
(Salen)Mn(III)-Catalyzed Epoxidation Reaction as a Multichannel Process with Different Spin States. Electronic Tuning of Asymmetric Catalysis: A Theoretical Study
resolves10.1021/cr900315k
C—H Bond Activation in Transition Metal Species from a Computational Perspective
resolves10.1021/ja066460v
Synthesis, Characterization, and Reactivities of Manganese(V)−Oxo Porphyrin Complexes
resolves10.1021/j100077a017
State-Specific Reactions of Fe+(a6D,a4F) with D2O and Reactions of FeO+ with D2
resolves10.1039/b200675h
Spin forbidden chemical reactions of transition metal compounds. New ideas and new computational challenges
resolves10.1021/ar970171h
Hydrogen Atom Abstraction by Metal−Oxo Complexes: Understanding the Analogy with Organic Radical Reactions
resolves10.1073/pnas.0709471104
Axial ligand tuning of a nonheme iron(IV)–oxo unit for hydrogen atom abstraction
The 2 references without a DOI — listed, not checked
no DOI — not checkedWoodward, R. B. & Hoffmann, R. The Conservation of Orbital Symmetry (Verlag Chemie, 1970).
no DOI — not checkedShaik, S. & Hiberty, P. C. A Chemist's Guide to Valence Bond Theory (Wiley, 2008).
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