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Iridium-Catalyzed Borylation of Benzene with Diboron. Theoretical Elucidation of Catalytic Cycle Including Unusual Iridium(V) Intermediate

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

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Basis sets for transition metals: Optimized outer p functions
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A Stoichiometric Aromatic CbH Borylation Catalyzed by Iridium(I)/2,2′-Bipyridine Complexes at Room Temperature
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Formation of Aryl- and Benzylboronate Esters by Rhodium-Catalyzed C−H Bond Functionalization with Pinacolborane
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Dihydridobis(triethylsilyl)pentamethylcyclopentadienyliridium(V):Neutron diffraction and photoelectron spectroscopic studies
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Iridium-catalyzed C–H coupling reaction of heteroaromatic compounds with bis(pinacolato)diboron: regioselective synthesis of heteroarylboronates
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Theoretical studies of inorganic and organometallic reaction mechanisms. 4. Oxidative addition of dihydrogen to d8 square-planar iridium complexes with trans phosphines
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Strontium barium copper oxide carbonate (Sr2-xBaxCuO2(CO3)): a series of antiferromagnetic layered oxide carbonates
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Reactivity of Pd(PH3)2 for Oxidative Additions of the Si-X .sigma.-Bonds (X = H, C, Si). An ab Initio MO/MP4 Study
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Reaction of BX 2 −BX 2 (X = H or OH) with M(PH 3 ) 2 (M = Pd or Pt). A Theoretical Study of the Characteristic Features
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Theoretical study of the activation of alkane carbon-hydrogen and carbon-carbon bonds by different transition metals
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Oxidative addition of silane to Pt(PH3)2. An ab initio MO/MP4 study
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Oxidative addition reactions of saturated Si-X bonds (X = H, F, C, or Si) to Pt(PH3)2. An ab initio MO/MP4 study
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The effects of covalent ligands on the oxidative addition reaction between second-row transition-metal atoms and methane
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Insertion of alkenes into rhodium-boron bonds
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Synthesis and structures of the first transition-metal tris(boryl) complexes: iridium complexes (.eta.6-arene)Ir(BO2C6H4)3
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Steric and Chelate Directing Effects in Aromatic Borylation
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Hydrocarbon Functionalization by Transition Metal Boryls
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A structural, kinetic and thermodynamic study of the reversible thermal carbon-hydrogen bond activation/reductive elimination of alkanes at iridium
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A flash photolysis investigation of dihydrogen elimination from phosphine complexes of iridium(III) and rhodium(III): H2IrCl(CO)(PPh3)2, H2IrCl(PPh3)3, and H2RhCl(PPh3)3
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Functionalization of Alkanes by Isolated Transition Metal Boryl Complexes
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(Pentamethylcyclopentadienyl)iridium polyhydride complexes: synthesis of intermediates in the mechanism of formation of (pentamethylcyclopentadienyl)iridium tetrahydride and the preparation of several iridium(V) compounds
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Stereochemistry of [2 + 2] cycloadditions of cyclopentyne
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Synthesis, x-ray, and low-temperature neutron-diffraction study of a rhodium(V) complex: dihydridobis(triethylsilyl)(pentamethylcyclopentadienyl)rhodium
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Rates and mechanism of proton transfer from transient carbon acids. The acidity of methylbenzene cation radicals
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Reaction mechanisms of oxidative addition hydrogen + diphosphineplatinum(0) .fwdarw. dihydridodiphosphineplatinum(II) and reductive elimination hydridomethyldiphosphineplatinum(II) .fwdarw. methane + diphosphineplatinum(0). Ab initio MO study
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Isolated Ir(V) Boryl Complexes and Their Reactions with Hydrocarbons
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Mild Iridium-Catalyzed Borylation of Arenes. High Turnover Numbers, Room Temperature Reactions, and Isolation of a Potential Intermediate
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Comparison of the C−H Activation of Methane by M(C5H5)(CO) for M = Cobalt, Rhodium, and Iridium
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Catecholborane Bound to Titanocene. Unusual Coordination of Ligand σ-Bonds
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Stoichiometric and Catalytic B−C Bond Formation from Unactivated Hydrocarbons and Boranes
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Is a Transition State Planar or Nonplanar in Oxidative Additions of C−H, Si−H, C−C, and Si−C σ-Bonds to Pt(PH3)2? A Theoretical Study
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C−H Bond Activation of Benzene and Methane by M( η 2 -O 2 CH) 2 (M = Pd or Pt). A Theoretical Study
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Oxidative Addition of Methane to Rhodium(I) and Ruthenium(II) Complexes of Particular Interest
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Theoretical studies of oxidative addition and reductive elimination. 2. Reductive coupling of hydrogen-hydrogen, hydrogen-carbon, and carbon-carbon bonds from palladium and platinum complexes
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Synthesis and Characterization of Platinum(II)−Bis(boryl) Catalyst Precursors for Diboration of Alkynes and Diynes: Molecular Structures of cis-[(PPh3)2Pt(B-4-Butcat)2], cis-[(PPh3)2Pt(Bcat)2], cis-[(dppe)Pt(Bcat)2], cis-[(dppb)Pt(Bcat)2], (E)-(4-MeOC6H4)C(Bcat)CH(Bcat),…
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Molecular Orbital Study of the Mechanism of Platinum(0)-Catalyzed Alkene and Alkyne Diboration Reactions
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A Theoretical Study of the C−H Activation of Methane Derivatives. Significant Effects of Electron-Withdrawing Substituents
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C−H Activation and Functionalization of Unsaturated Hydrocarbons by Transition-Metal Boryl Complexes
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Oxidative addition of a C–H σ bond to M(PH3)2 (M = Pd or Pt). An ab initio molecular orbital study on the chelate phosphine effect
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Self-Consistent Molecular-Orbital Methods. IX. An Extended Gaussian-Type Basis for Molecular-Orbital Studies of Organic Molecules
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Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions
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Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi
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Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
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Density-functional thermochemistry. III. The role of exact exchange
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Accuracy of AH n equilibrium geometries by single determinant molecular orbital theory
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Density-functional exchange-energy approximation with correct asymptotic behavior
inferredcites →https://doi.org/10.1103/physrevb.37.785openalex-snapshot
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
inferredcites →https://doi.org/10.1126/science.1067074openalex-snapshot
Remarkably Selective Iridium Catalysts for the Elaboration of Aromatic C-H Bonds
inferredcites →https://doi.org/10.1126/science.277.5323.211openalex-snapshot
Selective Functionalization of Alkanes by Transition-Metal Boryl Complexes
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Thermal, Catalytic, Regiospecific Functionalization of Alkanes

What points at this work

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

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Mechanistic Investigation and Machine Learning Exploration of Structure-Activity Relationship of Nhc-Mn Catalyzed the Ester Hydrosilylation Reaction
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4,4,4′,4′,5,5,5′,5′-Octamethyl-2,2′-bi-1,3,2-dioxaborolane
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4,4,4′,4′,5,5,5′,5′-Octamethyl-2,2′-bi-1,3,2-dioxaborolane
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4,4,4′,4′,5,5,5′,5′-Octamethyl-2,2′-bi-1,3,2-dioxaborolane
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(1,5-Cyclooctadiene)(η5-indenyl)iridium(1)
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C–H Functionalization: A New Strategy for the Synthesis of Biologically Active Natural Products
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Reactivity and Selectivity in Transition Metal‐Catalyzed, Nondirected Arene Functionalizations
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Iridium‐Mediated Borylation of Benzylic CH Bonds by Borohydride
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Use of Hemilabile N,N Ligands in Nitrogen‐Directed Iridium‐Catalyzed Borylations of Arenes
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Ohne dirigierende Gruppen: übergangsmetallkatalysierte C‐H‐Aktivierung einfacher Arene
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Phosphine‐Directed CH Borylation Reactions: Facile and Selective Access to Ambiphilic Phosphine Boronate Esters
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Die Aren‐limitierte nicht‐dirigierte C‐H‐Aktivierung von Aromaten
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Iridium‐katalysierte C‐H‐Borylierung von Heteroarenen: Eine Balance zwischen sterischer and elektronischer Regiokontrolle
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Development of Chiral Ligands for the Transition‐Metal‐Catalyzed Enantioselective Silylation and Borylation of C−H Bonds
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Diversification of Aryl Sulfonyl Compounds through Ligand‐Controlledmeta‐ andpara‐C−H Borylation
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Iridium‐Catalyzed ortho‐Selective Borylation of Aromatic Amides Enabled by 5‐Trifluoromethylated Bipyridine Ligands
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An Iridium/Aluminum Cooperative Strategy for the β‐C(sp3)‐H Borylation of Saturated Cyclic Amines
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Spirobipyridine Ligand Enabled Iridium‐Catalyzed Site‐Selective C−H Activation via Non‐Covalent Interactions
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Iridium‐Mediated Borylation of Benzylic CH Bonds by Borohydride
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Use of Hemilabile N,N Ligands in Nitrogen‐Directed Iridium‐Catalyzed Borylations of Arenes
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Beyond Directing Groups: Transition‐Metal‐Catalyzed CH Activation of Simple Arenes
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Phosphine‐Directed CH Borylation Reactions: Facile and Selective Access to Ambiphilic Phosphine Boronate Esters
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Arene‐Limited Nondirected C−H Activation of Arenes
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Iridium‐Catalysed C−H Borylation of Heteroarenes: Balancing Steric and Electronic Regiocontrol
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Development of Chiral Ligands for the Transition‐Metal‐Catalyzed Enantioselective Silylation and Borylation of C−H Bonds
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Diversification of Aryl Sulfonyl Compounds through Ligand‐Controlledmeta‐ andpara‐C−H Borylation
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Iridium‐Catalyzed ortho‐Selective Borylation of Aromatic Amides Enabled by 5‐Trifluoromethylated Bipyridine Ligands
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An Iridium/Aluminum Cooperative Strategy for the β‐C(sp 3 )‐H Borylation of Saturated Cyclic Amines
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Spirobipyridine Ligand Enabled Iridium‐Catalyzed Site‐Selective C−H Activation via Non‐Covalent Interactions
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Construction of Unsymmetrical B─B Bond via Carboranyl Radical
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Paper‐Based Colorimetric Sensor System for High‐Throughput Screening of C−H Borylation
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Direct C−H Borylation of Arenes Catalyzed by Saturated Hydride‐Boryl‐Iridium‐POP Complexes: Kinetic Analysis of the Elemental Steps
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Unravelling Enzymatic Features in a Supramolecular Iridium Catalyst by Computational Calculations
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Theoretical insights into the regioselectivity of a Pictet-Spengler reaction: Transition state structures leading to salsolinol and isosalsolinol
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Transition Metal Boryl Complexes
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Computational Methods
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Ir-Catalyzed Functionalization of C–H Bonds
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Boron
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Singular Metal Activation of Diboron Compounds
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Control of meta-selectivity in the Ir-catalyzed aromatic C-H borylation directed by hydrogen bond interaction: A combined computational and experimental study
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Mechanism and origins of enantioselectivity of iridium-catalyzed atroposelective intermolecular C(sp2)-H silylation: A ligand-enabled axial chirality transfer strategy
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Germanium-directed C–H borylation by iridium catalysis
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Current understanding of the σ-bond metathesis reactions of LnMR+R′–H→LnMR′+R–H
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Pyrolysis mechanism of guaiacol and syringol as lignin model compounds by combining Py-GC–MS experiments and theoretical calculations
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Forging C−heteroatom bonds by transition-metal-catalyzed enantioselective C–H functionalization
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Structures of polypyridine mononuclear IrIII complexes in the ground state and the lowest triplet state
inferred← citeshttps://doi.org/10.1016/j.jaap.2014.08.002openalex-snapshot
The mechanism for the formation of levoglucosenone during pyrolysis of β-d-glucopyranose and cellobiose: A density functional theory study
inferred← citeshttps://doi.org/10.1016/j.jcat.2024.115664openalex-snapshot
Mechanistic investigation and machine learning exploration of structure-activity relationship of NHC-Mn catalyzed ester hydrosilylation reaction
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2007.06.052openalex-snapshot
Iridium(I)-salicylaldiminato-cyclooctadiene complexes used as catalysts for phenylborylation
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2009.02.011openalex-snapshot
In-depth insight into the electronic and steric effects of phosphine ligands on the mechanism of the R–R reductive elimination from (PR3)2PdR2
inferred← citeshttps://doi.org/10.1016/j.jorganchem.2018.02.001openalex-snapshot
Mechanistic insights into asymmetric reductive coupling of isoquinolines by a chiral diboron with DFT calculations
inferred← citeshttps://doi.org/10.1016/j.tet.2005.11.027openalex-snapshot
Transition metal catalyzed oxidative functionalization of carbon–hydrogen bonds
inferred← citeshttps://doi.org/10.1016/j.tet.2008.04.060openalex-snapshot
Conversion of 1,3-disubstituted arenes to chiral α,α-diaryl methylammonium chlorides using arene borylation
inferred← citeshttps://doi.org/10.1016/j.tetlet.2008.01.069openalex-snapshot
Highly selective Ir-catalyzed direct sixfold borylation of peripheral aromatic substituents on hexakisaryl-substituted [28]hexaphyrin(1.1.1.1.1.1)
inferred← citeshttps://doi.org/10.1016/j.tetlet.2011.12.106openalex-snapshot
Iridium-catalyzed direct borylation of phenacenes
inferred← citeshttps://doi.org/10.1021/acs.accounts.6b00050openalex-snapshot
Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology
inferred← citeshttps://doi.org/10.1021/acs.chemrev.0c00559openalex-snapshot
Catalytic Enantioselective Functionalizations of C–H Bonds by Chiral Iridium Complexes
inferred← citeshttps://doi.org/10.1021/acs.chemrev.1c00417openalex-snapshot
Inorganometallics (Transition Metal–Metalloid Complexes) and Catalysis
inferred← citeshttps://doi.org/10.1021/acs.chemrev.3c00207openalex-snapshot
Transition-Metal-Catalyzed Silylation and Borylation of C–H Bonds for the Synthesis and Functionalization of Complex Molecules
inferred← citeshttps://doi.org/10.1021/acs.chemrev.9b00073openalex-snapshot
Design and Optimization of Catalysts Based on Mechanistic Insights Derived from Quantum Chemical Reaction Modeling
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c02432openalex-snapshot
The Difference in Ir-Catalyzed C(sp2)–H and C(sp3)–H Bond Activation Assisted by a Directing Group: Cyclometalation via Cis- or Trans-Chelation?
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5c05218openalex-snapshot
More is Different: Theoretical Investigation on the Origin of Ligand Loading-Dependent Switching Regioselectivity in Ir-Catalyzed C–H Borylation
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b00128openalex-snapshot
Diverse Bonding Activations in the Reactivity of a Pentaphenylborole toward Sodium Phosphaethynolate: Heterocycle Synthesis and Mechanistic Studies
inferred← citeshttps://doi.org/10.1021/acs.joc.0c01706openalex-snapshot
Phosphine-Directed sp3 C–H, C–O, and C–N Borylation
inferred← citeshttps://doi.org/10.1021/acs.joc.1c02126openalex-snapshot
Iridium-Catalyzed Regioselective Borylation through C–H Activation and the Origin of Ligand-Dependent Regioselectivity Switching
inferred← citeshttps://doi.org/10.1021/acs.joc.4c00419openalex-snapshot
Iridium-Catalyzed C–H Borylations: Regioselective Functionalizations of Calix[4]arene Macrocycles
inferred← citeshttps://doi.org/10.1021/acs.joc.4c01779openalex-snapshot
Theoretical Insight into the Multiple Roles of the Silyl-Phenanthroline Ligand in Ir-Catalyzed C(sp3)–H Borylation
inferred← citeshttps://doi.org/10.1021/acs.joc.5c03133openalex-snapshot
Meta-to-Fluorine Regioselectivity in Iridium-Catalyzed Fluoroarene Borylation: A DFT Investigation toward the Steric-Screening Effect
inferred← citeshttps://doi.org/10.1021/acs.joc.6b00726openalex-snapshot
Mechanistic Study on Gold-Catalyzed Highly Selective Hydroamination of Alkylidenecyclopropanes
inferred← citeshttps://doi.org/10.1021/acs.joc.6b01420openalex-snapshot
Computational Mechanistic Study of Thionation of Carbonyl Compounds with Lawesson’s Reagent
inferred← citeshttps://doi.org/10.1021/acs.joc.7b02263openalex-snapshot
Nucleophilic Addition of Ketones To Acetylenes and Allenes: A Quantum-Chemical Insight
inferred← citeshttps://doi.org/10.1021/acs.joc.7b03007openalex-snapshot
Mechanistic Unveiling of C═C Double-Bond Rotation and Origins of Regioselectivity and Product E/Z Selectivity of Pd-Catalyzed Olefinic C–H Functionalization of (E)-N-Methoxy Cinnamamide
inferred← citeshttps://doi.org/10.1021/acs.joc.8b01807openalex-snapshot
Mechanistic Insights into the Nickel-Catalyzed Cross-Coupling Reaction of Benzaldehyde with Benzyl Alcohol via C–H Activation: A Theoretical Investigation
inferred← citeshttps://doi.org/10.1021/acs.joc.9b00117openalex-snapshot
Mechanism and Origins of Enantioselectivity of Iridium-Catalyzed Intramolecular Silylation of Unactivated C(sp3)–H Bonds
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c00881openalex-snapshot
Theoretical Insights into the Ir-Catalyzed C(sp 2 )–H Borylation Mechanism: Origin of Ligand-Controlled Regioselectivity and Identification of a Potentially Active Species
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b11580openalex-snapshot
Calculation of Reaction Free Energies in Solution: A Comparison of Current Approaches
inferred← citeshttps://doi.org/10.1021/acs.organomet.0c00382openalex-snapshot
C(sp2)–H Borylation of Heterocycles by Well-Defined Bis(silylene)pyridine Cobalt(III) Precatalysts: Pincer Modification, C(sp2)–H Activation, and Catalytically Relevant Intermediates
inferred← citeshttps://doi.org/10.1021/acs.organomet.2c00489openalex-snapshot
Methanol-Mediated Formation of an Iridium(III) NHC/Azolato Chelate Complex: An Experimental and Theoretical Study
inferred← citeshttps://doi.org/10.1021/acs.organomet.4c00174openalex-snapshot
A Hydrazone Ligand for Iridium-Catalyzed C–H Borylation: Enhanced Reactivity and Selectivity for Fluorinated Arenes
inferred← citeshttps://doi.org/10.1021/acs.organomet.4c00283openalex-snapshot
Synthesis of Cubic [Mo3S4M] (M = Rh, Ir) Clusters for the Borylation of C–H Bonds in Aromatic Compounds
inferred← citeshttps://doi.org/10.1021/acs.organomet.5b00044openalex-snapshot
Evaluation of Cobalt Complexes Bearing Tridentate Pincer Ligands for Catalytic C–H Borylation
inferred← citeshttps://doi.org/10.1021/acs.organomet.5b00525openalex-snapshot
Reversible Borylene Formation from Ring Opening of Pinacolborane and Other Intermediates Generated from Five-Coordinate Tris-Boryl Complexes: Implications for Catalytic C–H Borylation
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00471openalex-snapshot
Hydrosilylation of Terminal Alkynes Catalyzed by a ONO-Pincer Iridium(III) Hydride Compound: Mechanistic Insights into the Hydrosilylation and Dehydrogenative Silylation Catalysis
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00513openalex-snapshot
Mechanistic Insights and the Origin of Regioselective Borylation in an Iridium-Catalyzed Alkyl C(sp 3 )–H Bond Functionalization
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00562openalex-snapshot
Mechanistic Investigation of Iridium-Catalyzed C–H Borylation of Methyl Benzoate: Ligand Effects in Regioselectivity and Activity
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00151openalex-snapshot
Ir(III)/Ir(V) or Ir(I)/Ir(III) Catalytic Cycle? Steric-Effect-Controlled Mechanism for the para-C–H Borylation of Arenes
inferred← citeshttps://doi.org/10.1021/acs.organomet.9b00364openalex-snapshot
Nickel-Catalyzed C(sp2)–H Borylation of Arenes
inferred← citeshttps://doi.org/10.1021/acs.organomet.9b00874openalex-snapshot
Mechanistic Insights into C–H Borylation of Arenes with Organoiridium Catalysts Embedded in a Microporous Metal–Organic Framework
inferred← citeshttps://doi.org/10.1021/acs.orglett.0c00946openalex-snapshot
Iridium-Catalyzed ortho-C–H Borylation of Thioanisole Derivatives Using Bipyridine-Type Ligand
inferred← citeshttps://doi.org/10.1021/acs.orglett.0c04210openalex-snapshot
Understanding the Activation of Air-Stable Ir(COD)(Phen)Cl Precatalyst for C–H Borylation of Aromatics and Heteroaromatics
inferred← citeshttps://doi.org/10.1021/acs.orglett.1c03448openalex-snapshot
Total Synthesis of (−)-Kopsifoline A and (+)-Kopsifoline E
inferred← citeshttps://doi.org/10.1021/acscatal.0c02455openalex-snapshot
Combined Experimental and Computational Studies of the Mechanism of Dehydrogenative Borylation of Terminal Alkynes Catalyzed by PNP Complexes of Iridium
inferred← citeshttps://doi.org/10.1021/acscatal.1c00310openalex-snapshot
Mechanism of Ir-Mediated Selective Pyridine o-C–H Activation: The Role of Lewis Acidic Boryl Group
inferred← citeshttps://doi.org/10.1021/acscatal.1c00389openalex-snapshot
A Computational Mechanistic Analysis of Iridium-Catalyzed C(sp3)–H Borylation Reveals a One-Stone–Two-Birds Strategy to Enhance Catalytic Activity
inferred← citeshttps://doi.org/10.1021/acscatal.1c00869openalex-snapshot
C–H Borylation Catalysis of Heteroaromatics by a Rhenium Boryl Polyhydride
inferred← citeshttps://doi.org/10.1021/acscatal.1c01206openalex-snapshot
Ligand-Enabled, Iridium-Catalyzed ortho-Borylation of Fluoroarenes
inferred← citeshttps://doi.org/10.1021/acscatal.1c01671openalex-snapshot
Development of a Tunable Chiral Pyridine Ligand Unit for Enantioselective Iridium-Catalyzed C–H Borylation
inferred← citeshttps://doi.org/10.1021/acscatal.1c05792openalex-snapshot
Theoretical Insight into Catalysis of the Aluminabenzene–Iridium Complex for C(sp3)–H Borylation of NEt3: How to Control α- and β-Regioselectivities?
inferred← citeshttps://doi.org/10.1021/acscatal.3c01742openalex-snapshot
Fast and Selective β-C–H Borylation of N-Heterocycles with a Supramolecular Iridium Catalyst: Circumventing Deactivation Pathways and Mechanistic Insights
inferred← citeshttps://doi.org/10.1021/acscatal.3c03316openalex-snapshot
Hidden Role of Borane in Directed C–H Borylation: Rate Enhancement through Autocatalysis
inferred← citeshttps://doi.org/10.1021/acscatal.3c03384openalex-snapshot
Interrogating the Crucial Interactions at Play in the Chiral Cation-Directed Enantioselective Borylation of Arenes
inferred← citeshttps://doi.org/10.1021/acscatal.4c03744openalex-snapshot
Mechanistic Studies and Identification of Catalyst Deactivation Pathways for Pyridine(diimine) Iron Catalyzed C(sp2)–H Borylation
inferred← citeshttps://doi.org/10.1021/acscatal.4c05093openalex-snapshot
Insight into Roles of Rare-Earth Metals in Heterobimetallic Ni–Y Bifunctional Catalysis for Alkyne Semihydrogenation
inferred← citeshttps://doi.org/10.1021/acscatal.4c07549openalex-snapshot
Novel Sulfinamide-Based Chiral Ligand Promoted Chiral Diarylmethanol Preparation via exo-Directed Asymmetric C–H Alkynylation under Mild Conditions
inferred← citeshttps://doi.org/10.1021/acscatal.5b00275openalex-snapshot
A Heterobimetallic Mechanism for C–H Borylation Elucidated from Experimental and Computational Data
inferred← citeshttps://doi.org/10.1021/acscatal.5c00101openalex-snapshot
Spirobipyridine Ligands as a Unique Platform for Substrate Recognition and Reaction Control through Noncovalent Interactions
inferred← citeshttps://doi.org/10.1021/acscatal.6b02317openalex-snapshot
Flexible Reaction Pocket on Bulky Diphosphine–Ir Complex Controls Regioselectivity in para-Selective C–H Borylation of Arenes
inferred← citeshttps://doi.org/10.1021/acscatal.6c04768openalex-snapshot
Iridium-Catalyzed ortho -Directed C–H Borylation of Nitroarenes
inferred← citeshttps://doi.org/10.1021/acscatal.6c04883openalex-snapshot
Light-Accelerated Iridium-Catalyzed C–H Borylation
inferred← citeshttps://doi.org/10.1021/acscatal.7b01151openalex-snapshot
Mechanistic Studies of Cobalt-Catalyzed C(sp2)–H Borylation of Five-Membered Heteroarenes with Pinacolborane
inferred← citeshttps://doi.org/10.1021/acscatal.7b01415openalex-snapshot
A Generalized Picture of C–C Cross-Coupling
inferred← citeshttps://doi.org/10.1021/acscatal.8b02771openalex-snapshot
Rational Design of a Catalyst for the Selective Monoborylation of Methane
inferred← citeshttps://doi.org/10.1021/acscatal.8b03146openalex-snapshot
Cobalt Pincer Complexes in Catalytic C–H Borylation: The Pincer Ligand Flips Rather Than Dearomatizes
inferred← citeshttps://doi.org/10.1021/acscentsci.0c01413openalex-snapshot
C–H Activation: Toward Sustainability and Applications
inferred← citeshttps://doi.org/10.1021/ar200206aopenalex-snapshot
Borylation and Silylation of C–H Bonds: A Platform for Diverse C–H Bond Functionalizations
inferred← citeshttps://doi.org/10.1021/cr900206popenalex-snapshot
C−H Activation for the Construction of C−B Bonds
inferred← citeshttps://doi.org/10.1021/cr900315kopenalex-snapshot
C—H Bond Activation in Transition Metal Species from a Computational Perspective
inferred← citeshttps://doi.org/10.1021/cs401023jopenalex-snapshot
Mechanistic Insights into Carbonyl-Directed Rhodium-Catalyzed Hydroboration: ab Initio Study of a Cyclic γ,δ-Unsaturated Amide
inferred← citeshttps://doi.org/10.1021/cs500613topenalex-snapshot
A Density Functional Theory (DFT) Mechanistic Study of Gold(I)-Catalyzed Alkynylation of the Indole and Pyrrole Substrates, Using a Hypervalent Iodine Reagent
inferred← citeshttps://doi.org/10.1021/ic035248eopenalex-snapshot
Structural Analysis of Five-Coordinate Transition Metal Boryl Complexes with Different d-Electron Configurations
inferred← citeshttps://doi.org/10.1021/ic0513641openalex-snapshot
Trans Influence of Boryl Ligands and Comparison with C, Si, and Sn Ligands
inferred← citeshttps://doi.org/10.1021/ic200749wopenalex-snapshot
Noble Reaction Features of Bromoborane in Oxidative Addition of B–Br σ-Bond to [M(PMe3)2] (M = Pt or Pd): Theoretical Study
inferred← citeshttps://doi.org/10.1021/ja045090copenalex-snapshot
Rhodium Boryl Complexes in the Catalytic, Terminal Functionalization of Alkanes
inferred← citeshttps://doi.org/10.1021/ja053433gopenalex-snapshot
Mechanism of the Mild Functionalization of Arenes by Diboron Reagents Catalyzed by Iridium Complexes. Intermediacy and Chemistry of Bipyridine-Ligated Iridium Trisboryl Complexes
inferred← citeshttps://doi.org/10.1021/ja063671ropenalex-snapshot
Density Functional Theory Studies on the Mechanism of the Reduction of CO2 to CO Catalyzed by Copper(I) Boryl Complexes
inferred← citeshttps://doi.org/10.1021/ja077357oopenalex-snapshot
Stereochemical Nonrigidity of a Chiral Rhodium Boryl Hydride Complex: A σ-Borane Complex as Transition State for Isomerization
inferred← citeshttps://doi.org/10.1021/ja107144copenalex-snapshot
Mechanistic and Computational Study of a Palladacycle-Catalyzed Decomposition of a Series of Neutral Phosphorothioate Triesters in Methanol
inferred← citeshttps://doi.org/10.1021/ja301759mopenalex-snapshot
Cationic Ir(III) Alkylidenes Are Key Intermediates in C–H Bond Activation and C–C Bond-Forming Reactions
inferred← citeshttps://doi.org/10.1021/ja303443mopenalex-snapshot
Outer-Sphere Direction in Iridium C–H Borylation
inferred← citeshttps://doi.org/10.1021/ja307956wopenalex-snapshot
Catalytic Functionalization of Methyl Group on Silicon: Iridium-Catalyzed C(sp3)–H Borylation of Methylchlorosilanes
inferred← citeshttps://doi.org/10.1021/ja400295vopenalex-snapshot
High-Throughput Optimization of Ir-Catalyzed C–H Borylation: A Tutorial for Practical Applications
inferred← citeshttps://doi.org/10.1021/ja4088264openalex-snapshot
DFT Computational Study of the Methanolytic Cleavage of DNA and RNA Phosphodiester Models Promoted by the Dinuclear Zn(II) Complex of 1,3-Bis(1,5,9-triazacyclododec-1-yl)propane
inferred← citeshttps://doi.org/10.1021/ja411699uopenalex-snapshot
Distortion/Interaction Analysis Reveals the Origins of Selectivities in Iridium-Catalyzed C–H Borylation of Substituted Arenes and 5-Membered Heterocycles
inferred← citeshttps://doi.org/10.1021/ja502270yopenalex-snapshot
Iridium-Catalyzed C–H Amination with Anilines at Room Temperature: Compatibility of Iridacycles with External Oxidants
inferred← citeshttps://doi.org/10.1021/ja503676dopenalex-snapshot
Regioselective Borylation of the C–H Bonds in Alkylamines and Alkyl Ethers. Observation and Origin of High Reactivity of Primary C–H Bonds Beta to Nitrogen and Oxygen
inferred← citeshttps://doi.org/10.1021/ja5076629openalex-snapshot
Importance of Ligand Exchanges in Pd(II)-Brønsted Acid Cooperative Catalytic Approach to Spirocyclic Rings
inferred← citeshttps://doi.org/10.1021/ja507675fopenalex-snapshot
Reaction Mechanism of the Anomalous Formal Nucleophilic Borylation of Organic Halides with Silylborane: Combined Theoretical and Experimental Studies
inferred← citeshttps://doi.org/10.1021/ja5111392openalex-snapshot
A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations
inferred← citeshttps://doi.org/10.1021/ja710659yopenalex-snapshot
DFT Studies on the Mechanism of the Diboration of Aldehydes Catalyzed by Copper(I) Boryl Complexes
inferred← citeshttps://doi.org/10.1021/ja8015878openalex-snapshot
Silyl-Directed, Iridium-Catalyzed ortho -Borylation of Arenes. A One-Pot ortho -Borylation of Phenols, Arylamines, and Alkylarenes
inferred← citeshttps://doi.org/10.1021/ja9007134openalex-snapshot
Subtle Balance of Ligand Steric Effects in Stille Transmetalation
inferred← citeshttps://doi.org/10.1021/jacs.0c05213openalex-snapshot
σ-Bond Hydroboration of Cyclopropanes
inferred← citeshttps://doi.org/10.1021/jacs.0c07239openalex-snapshot
Methane Borylation Catalyzed by Ru, Rh, and Ir Complexes in Comparison with Cyclohexane Borylation: Theoretical Understanding and Prediction
inferred← citeshttps://doi.org/10.1021/jacs.2c09356openalex-snapshot
Breaking Conventional Site Selectivity in C–H Bond Activation: Selective sp3 versus sp2 Silylation by a Pincer-Based Pocket
inferred← citeshttps://doi.org/10.1021/jacs.4c02116openalex-snapshot
Thermal Truncation of Heptamethine Cyanine Dyes
inferred← citeshttps://doi.org/10.1021/jacs.4c08027openalex-snapshot
Computational Design of Ligands for the Ir-Catalyzed C5-Borylation of Indoles through Tuning Dispersion Interactions
inferred← citeshttps://doi.org/10.1021/jacs.5b01916openalex-snapshot
Late-Stage Functionalization of 1,2-Dihydro-1,2-azaborines via Regioselective Iridium-Catalyzed C–H Borylation: The Development of a New N,N-Bidentate Ligand Scaffold
inferred← citeshttps://doi.org/10.1021/jacs.5b02052openalex-snapshot
para -C–H Borylation of Benzene Derivatives by a Bulky Iridium Catalyst
inferred← citeshttps://doi.org/10.1021/jacs.5b04043openalex-snapshot
Cp*Ir(III)-Catalyzed Mild and Broad C−H Arylation of Arenes and Alkenes with Aryldiazonium Salts Leading to the External Oxidant-Free Approach
inferred← citeshttps://doi.org/10.1021/jacs.5b05252openalex-snapshot
Double N,B-Type Bidentate Boryl Ligands Enabling a Highly Active Iridium Catalyst for C–H Borylation
inferred← citeshttps://doi.org/10.1021/jacs.5b06758openalex-snapshot
Iridium(III)-Catalyzed Direct Arylation of C–H Bonds with Diaryliodonium Salts
inferred← citeshttps://doi.org/10.1021/jacs.5c00774openalex-snapshot
Selective C–H Borylation of Polyaromatic Compounds Enabled by Metal-Arene π-Complexation
inferred← citeshttps://doi.org/10.1021/jacs.5c10820openalex-snapshot
Diastereomeric Iridium Catalysts for Enantioselective C(sp3)–H Borylation: Roles of Two Chiralities at the Metal Center and Ligand
inferred← citeshttps://doi.org/10.1021/jacs.5c15431openalex-snapshot
Electronic Activation Enables the Borylation of Alkyl C–H Bonds in Saturated Nitrogen Heterocycles
inferred← citeshttps://doi.org/10.1021/jacs.5c15739openalex-snapshot
Iridium-Catalyzed Borylation of Strong Alkyl C(sp 3 )–H Bonds of Sulfonamides Enabled by Triflyl Activation
inferred← citeshttps://doi.org/10.1021/jacs.6b05736openalex-snapshot
Significant Cooperativity Between Ruthenium and Silicon in Catalytic Transformations of an Isocyanide
inferred← citeshttps://doi.org/10.1021/jacs.6b06144openalex-snapshot
Cobalt-Catalyzed C(sp2)-H Borylation: Mechanistic Insights Inspire Catalyst Design
inferred← citeshttps://doi.org/10.1021/jacs.6b11867openalex-snapshot
N,B-Bidentate Boryl Ligand-Supported Iridium Catalyst for Efficient Functional-Group-Directed C–H Borylation
inferred← citeshttps://doi.org/10.1021/jacs.6b13346openalex-snapshot
C(sp2)–H Borylation of Fluorinated Arenes Using an Air-Stable Cobalt Precatalyst: Electronically Enhanced Site Selectivity Enables Synthetic Opportunities
inferred← citeshttps://doi.org/10.1021/jacs.6c01983openalex-snapshot
Ligand Control Overrides Intrinsic Site Selectivity in C–H Borylation of Phenol and Aniline Derivatives
inferred← citeshttps://doi.org/10.1021/jacs.7b04874openalex-snapshot
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes
inferred← citeshttps://doi.org/10.1021/jacs.8b13679openalex-snapshot
Rational Design of Efficient Amine Reductant Initiators for Amine–Peroxide Redox Polymerization
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