(Q38008280)

26 August 2017

title

Hydrogen-abstraction reactivity patterns from A to Y: the valence bond way. (English)

1 reference

26 August 2017

Wenzhen Lai

1

1 reference

26 August 2017

Chunsen Li

series ordinal

2

1 reference

26 August 2017

Hui Chen

series ordinal

3

1 reference

26 August 2017

Sason Shaik

series ordinal

4

1 reference

26 August 2017

language of work or name

English

0 references

publication date

4 May 2012

1 reference

Angewandte Chemie International Edition

26 August 2017

published in

0 references

volume

51

1 reference

26 August 2017

issue

23

1 reference

26 August 2017

page(s)

5556-5578

1 reference

Hydrocarbon hydroxylation by cytochrome P450 enzymes

26 August 2017

cites work

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Oxidizing species in the mechanism of cytochrome P450.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

P450 enzymes: their structure, reactivity, and selectivity-modeled by QM/MM calculations

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Mechanism of oxidation reactions catalyzed by cytochrome p450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

QM/MM methods for biomolecular systems

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Autocatalytic radical reactions in physiological prosthetic heme modification

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Non-heme Fe(IV)-oxo intermediates

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

High-valent iron(IV)-oxo complexes of heme and non-heme ligands in oxygenation reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Million-fold activation of the [Fe(2)(micro-O)(2)] diamond core for C-H bond cleavage

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Fatty acid desaturases: selecting the dehydrogenation channel

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Fatty acid desaturation: variations on an oxidative theme

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Mechanistic studies on the hydroxylation of methane by methane monooxygenase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Nonheme FeIVO complexes that can oxidize the C-H bonds of cyclohexane at room temperature.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Chemistry with methane: concepts rather than recipes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Quantum chemical assessment of the binding energy of CuO+.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

C-H bond activation in transition metal species from a computational perspective

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Selective activation of alkanes by gas-phase metal ions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

If C-H bonds could talk: selective C-H bond oxidation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

C-H oxidation by hydroxo manganese(v) porphyrins: a DFT study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Generation, reactivity towards hydrocarbons, and electronic structure of heteronuclear vanadium phosphorous oxygen cluster ions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Aktivierung der C‐H‐Bindung von Methan bei Raumtemperatur durch nacktes [P4O10].+

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Room-temperature C-H bond activation of methane by bare [P(4)O(10)](*+).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Understanding C-H bond oxidations: H. and H- transfer in the oxidation of toluene by permanganate

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Hydrogen Atom Abstraction by Permanganate: Oxidations of Arylalkanes in Organic Solvents

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Electronic structure and reactivity of isomeric oxo-Mn(V) porphyrins: effects of spin-state crossing and pKa modulation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Characterization of manganese(V)-oxo polyoxometalate intermediates and their properties in oxygen-transfer reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Slow hydrogen atom transfer reactions of oxo- and hydroxo-vanadium compounds: the importance of intrinsic barriers.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Radical initiation in the class I ribonucleotide reductase: long-range proton-coupled electron transfer?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Proton-coupled electron transfer: a reaction chemist's view

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

A unified perspective on the hydrogen atom transfer and proton-coupled electron transfer mechanisms in terms of topographic features of the ground and excited potential energy surfaces as exemplified by the reaction between phenol and radicals

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Proton-coupled electron transfer versus hydrogen atom transfer in benzyl/toluene, methoxyl/methanol, and phenoxyl/phenol self-exchange reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

MPW1K Performs Much Better than B3LYP in DFT Calculations on Reactions that Proceed by Proton-Coupled Electron Transfer (PCET).

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Application of the Marcus cross relation to hydrogen atom transfer reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Understanding hydrogen atom transfer: from bond strengths to Marcus theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

A Simple Marcus-Theory Type Model for Hydrogen Atom Transfer/Proton-Coupled Electron Transfer

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Predicting organic hydrogen atom transfer rate constants using the Marcus cross relation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Farewell to the HSAB treatment of ambident reactivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Bonded exciplex formation: electronic and stereoelectronic effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Bonded Exciplexes. A New Concept in Photochemical Reactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

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.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Trends in substrate hydroxylation reactions by heme and nonheme iron(IV)-oxo oxidants give correlations between intrinsic properties of the oxidant with barrier height.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Hybrid ab initio VB/MM method--a valence bond ride through classical landscapes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Representative Benchmark Suites for Barrier Heights of Diverse Reaction Types and Assessment of Electronic Structure Methods for Thermochemical Kinetics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

The incorporation of quantum effects in enzyme kinetics modeling

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

A clear correlation between the diradical character of 1,3-dipoles and their reactivity toward ethylene or acetylene.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Distortion/interaction energy control of 1,3-dipolar cycloaddition reactivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Theory of 1,3-dipolar cycloadditions: distortion/interaction and frontier molecular orbital models

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

A density functional study on a biomimetic non-heme iron catalyst: insights into alkane hydroxylation by a formally HO-FeV=O oxidant

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Cytochrome P450 compound I: capture, characterization, and C-H bond activation kinetics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Coupling of spin, substrate, and redox equilibriums in cytochrome P450

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

[3+2] versus [2+2] addition of metal oxides across C=C bonds. Reconciliation of experiment and theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Establishing the (3 + 2) Mechanism for the Permanganate Oxidation of Alkenes by Theory and Kinetic Isotope Effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Mechanism of dihydrogen cleavage by high-valent metal oxo compounds: experimental and computational studies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Thermochemistry of proton-coupled electron transfer reagents and its implications

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Selective Alkane Transformations via Radicals and Radical Cations: Insights into the Activation Step from Experiment and Theory

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

A Rational Basis for the Axial Ligand Effect in C−H Oxidation by [MnO(porphyrin)(X)]+(X = H2O, OH−, O2−) from a DFT Study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

An experimentally based family of potential energy surfaces for hydride transfer between NAD+ analogs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Thermochemical Kinetics of Hydrogen-Atom Transfers between Methyl, Methane, Ethynyl, Ethyne, and Hydrogen

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Benchmark Results for Hydrogen Atom Transfer between Carbon Centers and Validation of Electronic Structure Methods for Bond Energies and Barrier Heights

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Variational transition state theory and tunneling for a heavy–light–heavy reaction using an ab initio potential energy surface. 37Cl+H(D) 35Cl→H(D) 37Cl+35Cl

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Functional representation of Liu and Siegbahn’s accurate ab initio potential energy calculations for H+H2

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

QM/MM-Methoden für biomolekulare Systeme

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Methane-to-Methanol Conversion by First-Row Transition-Metal Oxide Ions: ScO+, TiO+, VO+, CrO+, MnO+, FeO+, CoO+, NiO+, and CuO+

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

A Low-Spin Ruthenium(IV)-Oxo Complex: Does the Spin State Have an Impact on the Reactivity?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

Diatomic [CuO]+ and Its Role in the Spin-Selective Hydrogen- and Oxygen-Atom Transfers in the Thermal Activation of Methane

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FANIE.201108398

21 January 2018

Identifiers

DOI

10.1002/ANIE.201108398

1 reference

26 August 2017

1 reference