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Electrophilic, Ambiphilic, and Nucleophilic C−H Bond Activation: Understanding the Electronic Continuum of C−H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions

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Outgoing claims: the papers this work cites, builds on, or argues with.

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Activation of saturated hydrocarbons by transition metal complexes

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Catalysis Research of Relevance to Carbon Management: Progress, Challenges, and Opportunities

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inferredcites →https://doi.org/10.1021/ja002840jopenalex-snapshot

Functionalization of Alkanes by Isolated Transition Metal Boryl Complexes

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The 2s + 2s reactions at transition metals. 1. The reactions of deuterium with dichlorohydrotitanium(1+) ion (Cl2TiH+), titanium hydrogen dichloride (Cl2TiH), and scandium hydrogen dichloride (Cl2ScH)

inferredcites →https://doi.org/10.1021/ja00365a021openalex-snapshot

Alkane dehydrogenation by iridium complexes

inferredcites →https://doi.org/10.1021/ja00520a030openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja00993a067openalex-snapshot

Homogeneous metal-catalyzed exchange of aromatic compounds. Isotopic hydrogen labeling procedure

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inferredcites →https://doi.org/10.1021/ja011189xopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja012460dopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja028362popenalex-snapshot

Selective Ortho C−H Activation of Haloarenes by an Ir(I) System

inferredcites →https://doi.org/10.1021/ja028394copenalex-snapshot

Experimental and Computational Evidence for a Boron-Assisted, σ-Bond Metathesis Pathway for Alkane Borylation

inferredcites →https://doi.org/10.1021/ja029197gopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja030024gopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja034126iopenalex-snapshot

Mechanism of Homogeneous Ir(III) Catalyzed Regioselective Arylation of Olefins

inferredcites →https://doi.org/10.1021/ja035076kopenalex-snapshot

Addition of Arenes to Ethylene and Propene Catalyzed by Ruthenium

inferredcites →https://doi.org/10.1021/ja0385235openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja040141ropenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja045090copenalex-snapshot

Rhodium Boryl Complexes in the Catalytic, Terminal Functionalization of Alkanes

inferredcites →https://doi.org/10.1021/ja047356lopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja048393fopenalex-snapshot

Mechanistic Studies of the Transfer Dehydrogenation of Cyclooctane Catalyzed by Iridium Bis(phosphinite)p-XPCP Pincer Complexes

inferredcites →https://doi.org/10.1021/ja052047wopenalex-snapshot

Computational Study of the Mechanism of Cyclometalation by Palladium Acetate

inferredcites →https://doi.org/10.1021/ja054101eopenalex-snapshot

Evidence for the Net Addition of Arene C−H Bonds across a Ru(II)−Hydroxide Bond

inferredcites →https://doi.org/10.1021/ja055436zopenalex-snapshot

Activation of C−H Bonds of Arenes: Selectivity and Reactivity in Bis(pyridyl) Platinum(II) Complexes

inferredcites →https://doi.org/10.1021/ja055756iopenalex-snapshot

Density Functional Theory Analysis of the Reaction Pathway for Methane Oxidation to Acetic Acid Catalyzed by Pd2+ in Sulfuric Acid

inferredcites →https://doi.org/10.1021/ja056387topenalex-snapshot

Kinetics and Mechanism of Methane, Methanol, and Dimethyl Ether C−H Activation with Electrophilic Platinum Complexes

inferredcites →https://doi.org/10.1021/ja060173+openalex-snapshot

Electrophilic C−H Activation at {Cp*Ir}: Ancillary-Ligand Control of the Mechanism of C−H Activation

inferredcites →https://doi.org/10.1021/ja0615775openalex-snapshot

Hydrogen−Deuterium Exchange between TpRu(PMe3)(L)X (L = PMe3 and X = OH, OPh, Me, Ph, or NHPh; L = NCMe and X = Ph) and Deuterated Arene Solvents: Evidence for Metal-Mediated Processes

inferredcites →https://doi.org/10.1021/ja066411iopenalex-snapshot

Metal−Ligand Cooperation in C−H and H2 Activation by an Electron-Rich PNP Ir(I) System: Facile Ligand Dearomatization−Aromatization as Key Steps

inferredcites →https://doi.org/10.1021/ja068542popenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja0734086openalex-snapshot

Distortion/Interaction Energy Control of 1,3-Dipolar Cycloaddition Reactivity

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Activation of Carbon−Hydrogen Bonds via 1,2-Addition across M−X (X = OH or NH2) Bonds of d6Transition Metals as a Potential Key Step in Hydrocarbon Functionalization: A Computational Study

inferredcites →https://doi.org/10.1021/ja074518fopenalex-snapshot

Carbon−Hydrogen Bond Activation: Two, Three, or More Mechanisms?

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Theory of 1,3-Dipolar Cycloadditions: Distortion/Interaction and Frontier Molecular Orbital Models

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Transition State Distortion Energies Correlate with Activation Energies of 1,4-Dihydrogenations and Diels−Alder Cycloadditions of Aromatic Molecules

inferredcites →https://doi.org/10.1021/ja901706bopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja902748copenalex-snapshot

Transition-State Charge Transfer Reveals Electrophilic, Ambiphilic, and Nucleophilic Carbon−Hydrogen Bond Activation

inferredcites →https://doi.org/10.1021/ja903278nopenalex-snapshot

Effects of Ligand Composition on the Oxidative Carbonylation of Toluene to Toluic Acid Catalyzed by Rh(III) Complexes

inferredcites →https://doi.org/10.1021/ja906930uopenalex-snapshot

Cleavage of sp3 C−O Bonds via Oxidative Addition of C−H Bonds

inferredcites →https://doi.org/10.1021/ja909453gopenalex-snapshot

Origins of the Selectivity for Borylation of Primary over Secondary C−H Bonds Catalyzed by Cp*-Rhodium Complexes

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Modeling the Solvent Sphere: Mechanism of the Shilov Reaction

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inferredcites →https://doi.org/10.1021/ja9620595openalex-snapshot

C−H Activation at Cationic Platinum(II) Centers

inferredcites →https://doi.org/10.1021/ja962560xopenalex-snapshot

Catalytic Dehydrogenation of Cycloalkanes to Arenes by a Dihydrido Iridium P−C−P Pincer Complex

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Inter- and Intramolecular C−H Activation by a Cationic Iridium(III) Center via Oxidative-Addition Reductive-Elimination and σ-Bond Metathesis Pathways

inferredcites →https://doi.org/10.1021/ja981314dopenalex-snapshot

Theoretical Studies of Inorganic and Organometallic Reaction Mechanisms. 15. Catalytic Alkane Dehydrogenation by Iridium(III) Complexes

inferredcites →https://doi.org/10.1021/ja983460popenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja983753iopenalex-snapshot

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inferredcites →https://doi.org/10.1021/ja984028aopenalex-snapshot

Hydrocarbon Activation at a Cationic Platinum(II) Diimine Aqua Complex under Mild Conditions in a Hydroxylic Solvent

inferredcites →https://doi.org/10.1021/ja993015+openalex-snapshot

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inferredcites →https://doi.org/10.1021/ja993347eopenalex-snapshot

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inferredcites →https://doi.org/10.1021/jo801215zopenalex-snapshot

Nucleophilicity and Leaving-Group Ability in Frontside and Backside S N 2 Reactions

inferredcites →https://doi.org/10.1021/jo802189wopenalex-snapshot

Distortion, Interaction, and Conceptual DFT Perspectives of MO4−Alkene (M = Os, Re, Tc, Mn) Cycloadditions

inferredcites →https://doi.org/10.1021/jp047986+openalex-snapshot

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inferredcites →https://doi.org/10.1021/jp073685zopenalex-snapshot

Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals

inferredcites →https://doi.org/10.1021/jp709934uopenalex-snapshot

Theoretical Analysis of the Mechanism for the Oxidative Carbonylation of Toluene to p-Toluic Acid by Rhodium Complexes

inferredcites →https://doi.org/10.1021/om00005a030openalex-snapshot

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inferredcites →https://doi.org/10.1021/om0007264openalex-snapshot

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inferredcites →https://doi.org/10.1021/om0101691openalex-snapshot

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inferredcites →https://doi.org/10.1021/om010691nopenalex-snapshot

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inferredcites →https://doi.org/10.1021/om010719vopenalex-snapshot

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inferredcites →https://doi.org/10.1021/om0202165openalex-snapshot

Structure, Bonding, and Stability of a Catalytica Platinum(II) Catalyst: A Computational Study

inferredcites →https://doi.org/10.1021/om020774jopenalex-snapshot

The Possible Role of SO3 as an Oxidizing Agent in Methane Functionalization by the Catalytica Process. A Density Functional Theory Study

inferredcites →https://doi.org/10.1021/om0209024openalex-snapshot

C−H Bond Activation by a Hydrotris(pyrazolyl)borato Ruthenium Hydride Complex

inferredcites →https://doi.org/10.1021/om0209632openalex-snapshot

Quantum Chemical Characterization of Methane Metathesis in L2MCH3 (L = H, Cl, Cp, Cp*; M = Sc, Y, Lu)

inferredcites →https://doi.org/10.1021/om0210107openalex-snapshot

Enhanced Reactivity of Cationic Hafnocene Complexes toward σ-Bond Metathesis Reactions. Si−H and Si−C Bond Activations in Stoichiometric and Catalytic Organosilane Conversions

inferredcites →https://doi.org/10.1021/om030670oopenalex-snapshot

Synthesis and Properties of Iridium Bis(phosphinite) Pincer Complexes (p-XPCP)IrH2, (p-XPCP)Ir(CO), (p-XPCP)Ir(H)(aryl), and {(p-XPCP)Ir}2{μ-N2} and Their Relevance in Alkane Transfer Dehydrogenation

inferredcites →https://doi.org/10.1021/om049404gopenalex-snapshot

Experimental and Computational Studies of Ruthenium(II)-Catalyzed Addition of Arene C−H Bonds to Olefins

inferredcites →https://doi.org/10.1021/om049508ropenalex-snapshot

Reactions of TpRu(CO)(NCMe)(Me) (Tp = Hydridotris(pyrazolyl)borate) with Heteroaromatic Substrates: Stoichiometric and Catalytic C−H Activation

inferredcites →https://doi.org/10.1021/om049836ropenalex-snapshot

Synthesis and Reactivity of a Coordinatively Unsaturated Ruthenium(II) Parent Amido Complex: Studies of X−H Activation (X = H or C)

inferredcites →https://doi.org/10.1021/om050720kopenalex-snapshot

Density Functional Characterization of Methane Metathesis with Cp*2MR (M = Sc, Y, Lu; R = Me, tBuCH2). Structural and Kinetic Consequences of Alkyl Steric Bulk

inferredcites →https://doi.org/10.1021/om060078+openalex-snapshot

ortho C−H Activation of Haloarenes and Anisole by an Electron-Rich Iridium(I) Complex: Mechanism and Origin of Regio- and Chemoselectivity. An Experimental and Theoretical Study

inferredcites →https://doi.org/10.1021/om060274gopenalex-snapshot

Oxidative Addition versus Dehydrogenation of Methane, Silane, and Heavier AH4Congeners Reacting with Palladium

inferredcites →https://doi.org/10.1021/om060465jopenalex-snapshot

A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cisplatin and Catalytica

inferredcites →https://doi.org/10.1021/om0606237openalex-snapshot

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inferredcites →https://doi.org/10.1021/om0606385openalex-snapshot

Octahedral [TpRu(PMe3)2OR]n+ Complexes (Tp = hydridotris(pyrazolyl)borate; R = H or Ph; n = 0 or 1): Reactions at Ru(II) and Ru(III) Oxidation States with Substrates that Possess Carbon−Hydrogen Bonds

inferredcites →https://doi.org/10.1021/om061035wopenalex-snapshot

Influence of Different Ligands X- (X = F, Cl, Br, I, NO2, CN) on the Rate and Mechanism for Methane Activation by PtCl2X2 in Aqueous Solution. A Density Functional Theory Study

inferredcites →https://doi.org/10.1021/om061189bopenalex-snapshot

Mechanistic Analysis of Iridium Heteroatom C−H Activation: Evidence for an Internal Electrophilic Substitution Mechanism

inferredcites →https://doi.org/10.1021/om700666yopenalex-snapshot

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inferredcites →https://doi.org/10.1021/om7009057openalex-snapshot

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Aromatic C−H Activation and Catalytic Hydrophenylation of Ethylene by TpRu{P(OCH2)3CEt}(NCMe)Ph

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Rational Design and Synthesis of Highly Active Pincer-Iridium Catalysts for Alkane Dehydrogenation

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Thermochemical alkane dehydrogenation catalyzed in solution without the use of a hydrogen acceptor

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Fragment-oriented design of catalysts based on the activation strain model

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Catalytic, Oxidative Condensation of CH 4 to CH 3 COOH in One Step via CH Activation

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Characterization of a Rhodium(I) σ-Methane Complex in Solution

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Unusually Mild and Selective Hydrocarbon C-H Bond Activation with Positively Charged Iridium(III) Complexes

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Beyond oil and gas: the methanol economy

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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A Versatile Rhodium(I) Catalyst System for the Addition of Heteroarenes to both Alkenes and Alkynes by a CH Bond Activation

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Catalytic Hydrocarbon Oxidation by Palladium-bis-NHC-Complexes

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Mechanism of Rh-Catalyzed Oxidative Cyclizations: Closed versus Open Shell Pathways

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Quantum Mechanical Study of N-Heterocyclic Carbene Adsorption on Au Surfaces

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DFT+U Study on Catalysis by Co3O4: Influence of U Value and a Surface–Bulk Bi-U Strategy

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Alkane Dehydrogenation Catalyzed by a Fluorinated Phebox Iridium Complex

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Spin–Orbit Coupling and Outer-Core Correlation Effects in Ir- and Pt-Catalyzed C–H Activation

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Which Density Functional Is the Best in Computing C–H Activation Energies by Pincer Complexes of Late Platinum Group Metals?

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Theory of Divalent Main Group H2 Activation: Electronics and Quasiclassical Trajectories

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An Unusual Hydrogen Migration/C−H Activation Reaction with Group 3 Metals

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Flavin-Catalyzed Insertion of Oxygen into Rhenium–Methyl Bonds

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A Theoretical Investigation on the Mechanism and Stereochemical Course of the Addition of (E)-2-Butenyltrimethylsilane to Acetaldehyde by Electrophilic and Nucleophilic Activation

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Si–H Activation in an Iridium Nitrido Complex—A Mechanistic and Theoretical Study

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A 100,000-Fold Increase in C–H Bond Acidity Gives Palladium a Key Advantage in C(sp 3 )–H Activation Compared to Nickel

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Time-Resolved Resonant Inelastic X-ray Scattering Reveals How Orbital Symmetry Alignment Enables C–H Activation

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Computational Investigation of the Mechanism for the Activation of CO by Oxorhenium Complexes

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Methane CH Activation by Palladium Complexes with Chelating Bis(NHC) Ligands: A DFT Study

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The Platinum Center is a Stronger Nucleophile than the Free Nitrogen Donors in a Dimethylplatinum Complex with a Dipyridylpyridazine Ligand

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Implication of a σ-Methane Complex en Route to Elimination of Methane from a Ruthenium Complex: An Experimental and Theoretical Investigation

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The continuum of carbon–hydrogen (C–H) activation mechanisms and terminology

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Methane Pyrolysis for CO2-free Hydrogen Production

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Cleavage of unreactive bonds with pincer metal complexes

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Smooth C(alkyl)–H bond activation in rhodium complexes comprising abnormal carbene ligands

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PtII as a proton shuttle during C–H bond activation in the Shilov process

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Design and validation of non-metal oxo complexes for C–H activation

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Solution dynamics of agostic interactions in T-shaped Pt(ii) complexes from ab initio molecular dynamics simulations

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Activation of carbon–hydrogen bonds and dihydrogen by 1,2-CH-addition across metal–heteroatom bonds

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Distortion–interaction analysis along the reaction pathway to reveal the reactivity of the Alder-ene reaction of enes

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Computational strategies to probe CH activation in dioxo-dicopper complexes

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Efficient alkene hydrosilation with bis(8-quinolyl)phosphine (NPN) nickel catalysts. The dominant role of silyl-over hydrido-nickel catalytic intermediates

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A framework for constructing linear free energy relationships to design molecular transition metal catalysts

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Role of magnetization on catalytic pathways of non-oxidative methane activation on neutral iron carbide clusters

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Origins of Lewis acid acceleration in nickel-catalysed C–H, C–C and C–O bond cleavage

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Electrostatic repulsion-controlled regioselectivity in nitrene-mediated allylic C–H amidations

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How the electron-deficient Cp ligand facilitates Rh-catalyzed annulations with alkynes

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(P,C)-cyclometalated complexes derived from naphthyl phosphines: versatile and powerful tools in organometallic chemistry

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Accessing metal-specific orbital interactions in C–H activation with resonant inelastic X-ray scattering

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O 2 -assisted methane oxidation to methanol over single atom-decorated anatase TiO 2 : mechanistic insights from first principles

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Origins of the selectivity of late transition metals of Group 9 and Group 10 for oxidative addition of C–H vs. C–Cl bonds

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An energy decomposition analysis for intermolecular interactions from an absolutely localized molecular orbital reference at the coupled-cluster singles and doubles level

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Useful lower limits to polarization contributions to intermolecular interactions using a minimal basis of localized orthogonal orbitals: Theory and analysis of the water dimer

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Unrestricted absolutely localized molecular orbitals for energy decomposition analysis: Theory and applications to intermolecular interactions involving radicals

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Direct functionalization of C−H bonds by electrophilic anions

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Iodide solvation in tetrahydrofuran clusters: I−(THF)n(1 ≤ n ≤ 30)

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Tracking C–H activation with orbital resolution

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Computational Studies of C-H Bond Activation and Ethylene Polymerization Using Transition Metal Complexes

inferred← citeshttps://doi.org/10.26434/chemrxiv-2023-fm49hopenalex-snapshot

Accessing Metal-Specific Orbital Interactions in C-H Activation using Resonant Inelastic X-ray Scattering

inferred← citeshttps://doi.org/10.3390/catal13040724openalex-snapshot

Evidence of a Wheland Intermediate in Carboxylate-Assisted C(sp2)−H Activation by Pd(IV) Active Catalyst Species Studied via DFT Calculations

inferred← citeshttps://doi.org/10.3390/inorganics12080221openalex-snapshot

C–H Activation via Group 8–10 Pincer Complexes: A Mechanistic Approach

inferred← citeshttps://doi.org/10.5255/ukda-sn-852672openalex-snapshot

Positive and negative affect fluctuations during the menstrual cycle

inferred← citeshttps://doi.org/10.5772/intechopen.105544openalex-snapshot

Pyridine Nucleus as a Directing Group for Metal-Based C–H Bond Activation

inferred← citeshttps://doi.org/10.70675/0b371215z7078z4116z8e05zdefce0b79b66openalex-snapshot

Utilisation de la lumière visible pour la fonctionnalisation sélective de liaisons C-H d’hétérocycles azotés

inferred← citeshttps://doi.org/10.70675/579e171azd6e6z4417zb0d3zf85caab98726openalex-snapshot

Ligands BiaxPhos à double chiralité axiale et leurs applications en catalyse asymétrique

inferred← citeshttps://doi.org/10.70675/8b66a4abz9625z4b59z9bafze696008052b0openalex-snapshot

Synthèse et applications de complexes de nickel(II) pour l’optimisation et la compréhension des réactions d’hydrofonctionnalisation et d’activation C–H.

inferred← citeshttps://doi.org/10.70675/b58471dbzea99z4ef5z93a7z09c5388f89c0openalex-snapshot

Fonctionnalisations régiosélectives de N-oxyde de pyrazolopyridines via des réactions de C-H activation pallado-catalysées

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