Advances in theoretical study on transition-metal-catalyzed C−H activation
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Title
Advances in theoretical study on transition-metal-catalyzed C−H activation
Authors
Keywords
transition metal, C–H activation, mechanism, DFT
Journal
Science China-Chemistry
Volume 59, Issue 11, Pages 1448-1466
Publisher
Springer Nature
Online
2016-10-13
DOI
10.1007/s11426-016-0330-3
References
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- Analysis of an alternative to the H-atom abstraction mechanism in methane C–H bond activation by nonheme iron(iv)-oxo oxidants
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- Mechanistic Insights into the C–H Bond Activation of Hydrocarbons by Chromium(IV) Oxo and Chromium(III) Superoxo Complexes
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- Theoretical investigation of Co(0)-catalyzed intramolecular hydroacylation of 4-pentenal
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- Double C–H Bond Activation of Hydrocarbons by a Gas Phase Neutral Oxide Cluster: The Importance of Spin State
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- Mechanism of the Formation of Carboxylate from Alcohols and Water Catalyzed by a Bipyridine-Based Ruthenium Complex: A Computational Study
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- Mechanism of Cobalt Self-Exchange Electron Transfer
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- Dichotomous Hydrogen Atom Transfer vs Proton-Coupled Electron Transfer During Activation of X–H Bonds (X = C, N, O) by Nonheme Iron–Oxo Complexes of Variable Basicity
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- Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity
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- Divergence between Organometallic and Single-Electron-Transfer Mechanisms in Copper(II)-Mediated Aerobic C–H Oxidation
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- Role of N-Acyl Amino Acid Ligands in Pd(II)-Catalyzed Remote C–H Activation of Tethered Arenes
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- Computational Study of the Migration of Rhenium from One Enantioface of an Olefin to the Other Facilitated by (C–H)···Re Interactions
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- Catalytic H/D Exchange of Unactivated Aliphatic C–H Bonds
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- Pd-catalyzed cross-coupling of polyfluoroarenes with cyclic vinyl triflates
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- Can bis(imino)pyridine iron, (PDI)FeL1L2, complexes catalyze C–H bond functionalization?
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- Rhodium(iii)-catalyzed intramolecular annulations involving amide-directed C–H activations: synthetic scope and mechanistic studies
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- On the role of anionic ligands in the site-selectivity of oxidative C–H functionalization reactions of arenes
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- DFT studies for activation of C–H bond in methane by gas-phase (n=1−3)
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- Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way
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- On the Interpretation of Deuterium Kinetic Isotope Effects in CH Bond Functionalizations by Transition-Metal Complexes
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- Beyond Directing Groups: Transition-Metal-Catalyzed CH Activation of Simple Arenes
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- Ruthenium(II)-Catalyzed C–H Bond Activation and Functionalization
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- Proton-Coupled Electron Transfer
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- From C(sp2)–H to C(sp3)–H: systematic studies on transition metal-catalyzed oxidative C–C formation
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- C–C, C–O and C–N bond formation via rhodium(iii)-catalyzed oxidative C–H activation
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- Mechanistic Origin of Cross-Coupling Selectivity in Ni-Catalysed Tishchenko Reactions
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- Selective activation of C–F and C–H bonds with iron complexes, the relevant mechanism study by DFT calculations and study on the chemical properties of hydrido iron complex
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- Computational Mechanistic Study of the Hydrogenation of Carbonate to Methanol Catalyzed by the RuIIPNN Complex
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- The Third Dimension of a More O’Ferrall–Jencks Diagram for Hydrogen Atom Transfer in the Isoelectronic Hydrogen Exchange Reactions of (PhX)2H• with X = O, NH, and CH2
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- Platinum(II)-Catalyzed Cyclization Sequence of Aryl Alkynes via C(sp3)–H Activation: A DFT Study
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- Understanding Reactivity and Stereoselectivity in Palladium-Catalyzed Diastereoselective sp3 C–H Bond Activation: Intermediate Characterization and Computational Studies
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- PtI4-Catlyzed C–H Bond Functionalization in Alkynyl Ether: Density Functional Theory Survey
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- Mechanistic Origin of Regioselectivity in Nickel-Catalyzed Olefin Hydroheteroarylation through C–H Activation
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- Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations
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- Mechanistic study of copper-catalyzed intramolecular ortho-C-H activation/carbon-nitrogen and carbon-oxygen cyclizations
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- Blended hydrogen atom abstraction and proton-coupled electron transfer mechanisms of closed-shell molecules
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- Weak Coordination as a Powerful Means for Developing Broadly Useful C–H Functionalization Reactions
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- Rhodium-Catalyzed Direct Addition of Aryl CH Bonds to N-Sulfonyl Aldimines
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- Copper-Catalyzed Aerobic Oxidative CH Functionalizations: Trends and Mechanistic Insights
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- Bond Formations between Two Nucleophiles: Transition Metal Catalyzed Oxidative Cross-Coupling Reactions
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- Carboxylate-Assisted Transition-Metal-Catalyzed C−H Bond Functionalizations: Mechanism and Scope
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- Recent advances in the transition metal-catalyzed twofold oxidative C–H bond activation strategy for C–C and C–N bond formation
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- Computational Elucidation of the Internal Oxidant-Controlled Reaction Pathways in Rh(III)-Catalyzed Aromatic C–H Functionalization
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- Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation
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- Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation
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- Palladium-Catalyzed Intermolecular Directed C−H Amidation of Aromatic Ketones
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- Copper-Catalyzed Trifluoromethylation of Terminal Alkenes through Allylic C–H Bond Activation
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- Theoretical Analysis of the Mechanism of Palladium(II) Acetate-Catalyzed Oxidative Heck Coupling of Electron-Deficient Arenes with Alkenes: Effects of the Pyridine-Type Ancillary Ligand and Origins of themeta-Regioselectivity
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- Synthesis of Dibenzofurans via Palladium-Catalyzed Phenol-Directed C–H Activation/C–O Cyclization
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- Hydrofluoroarylation of Alkynes with Ni Catalysts. C–H Activation via Ligand-to-Ligand Hydrogen Transfer, an Alternative to Oxidative Addition
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- Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine
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- Introduction: Proton-Coupled Electron Transfer
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- C−H Bond Activations by Metal Oxo Compounds
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- Palladium-Catalyzed Ligand-Directed C−H Functionalization Reactions
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- C—H Bond Activation in Transition Metal Species from a Computational Perspective
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- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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- Theoretical Elucidation of Au(I)-Catalyzed Cycloisomerizations of Cycloalkyl-substituted 1,5-Enynes: 1,2-alkyl Shift versus C−H Bond Insertion Products
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- Palladium-Catalyzed Decarboxylative Couplings of 2-(2-Azaaryl)acetates with Aryl Halides and Triflates
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- Computational Explorations of Mechanisms and Ligand-Directed Selectivities of Copper-Catalyzed Ullmann-Type Reactions
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- Conjugated Diene-Assisted Allylic C−H Bond Activation: Cationic Rh(I)-Catalyzed Syntheses of Polysubstituted Tetrahydropyrroles, Tetrahydrofurans, and Cyclopentanes from Ene-2-Dienes
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- Rhodium-Catalyzed C−C Bond Formation via Heteroatom-Directed C−H Bond Activation
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- C−H Bond Activation and Organometallic Intermediates on Isolated Metal Centers on Oxide Surfaces
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- C−H Activation for the Construction of C−B Bonds
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- Oscillations in meta-generalized-gradient approximation potential energy surfaces for dispersion-bound complexes
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- Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
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- Mechanism of Ni-Catalyzed Selective C−O Bond Activation in Cross-Coupling of Aryl Esters
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- Pd(II)-Catalyzed C−H Activation/Aryl−Aryl Coupling of Phenol Esters
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- Density Functionals with Broad Applicability in Chemistry
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- 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
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- Analysis of the Concerted Metalation-Deprotonation Mechanism in Palladium-Catalyzed Direct Arylation Across a Broad Range of Aromatic Substrates
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- C−H Bond Activation through σ-Bond Metathesis and Agostic Interactions: Deactivation Pathway of a Grubbs Second-Generation Catalyst
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- Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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