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Highly Effective Pincer-Ligated Iridium Catalysts for Alkane Dehydrogenation. DFT Calculations of Relevant Thermodynamic, Kinetic, and Spectroscopic Properties

https://doi.org/10.1021/ja047356l
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What this work says

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

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University of North Carolina
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Reagents for Organic Synthesis
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Activation and functionalization of C-H bonds
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Efficient low-temperature thermal functionalization of alkanes. Transfer dehydrogenation catalyzed by Rh(PMe3)2Cl(CO) in solution under a high-pressure hydrogen atmosphere
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Relative reactivities and the mechanistic aspects of the reactions of organic halides with alkali metals in alcohol environments
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Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elements
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Thermodynamics of Addition of H2, CO, N2, and C−H Bonds to M(PiPr3)2Cl (M = Ir, Rh). An Unprecedented Metal−Carbonyl Bond Strength
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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
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What points at this work

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

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inferred← citeshttps://doi.org/10.1021/acs.organomet.5b00912openalex-snapshot
Synthesis of Pincer Hydrido Ruthenium Olefin Complexes for Catalytic Alkane Dehydrogenation
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00010openalex-snapshot
Mechanism of Isomerization and Methyl Migration in Heterobimetallic Rhenium–Iridium Complexes: Experimental and DFT Study
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00598openalex-snapshot
Hydrogen Addition to (pincer)IrI(CO) Complexes: The Importance of Steric and Electronic Factors
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00846openalex-snapshot
Cyclohexane-Based Phosphinite Iridium Pincer Complexes: Synthesis, Characterization, Carbene Formation, and Catalytic Activity in Dehydrogenation Reactions
inferred← citeshttps://doi.org/10.1021/acs.organomet.6c00133openalex-snapshot
1,2,3-Triazole-Bridged Binuclear Iridium Pincer Complexes: Comparing Reactivities with Monometallic Analogues
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00434openalex-snapshot
Pincer-Supported Carbonyl Complexes of Cobalt(I)
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00684openalex-snapshot
A Universally Applicable Methodology for the Gram-Scale Synthesis of Primary, Secondary, and Tertiary Phosphines
inferred← citeshttps://doi.org/10.1021/acs.organomet.7b00738openalex-snapshot
PNP-Pincer Complexes of Osmium: Comparison with Isoelectronic (PCP)Ir and (PNP)Ir + Units
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00072openalex-snapshot
Synthesis and Application of Pyrrole-Based PNP–Ir Complexes to Catalytic Transfer Dehydrogenation of Cyclooctane
inferred← citeshttps://doi.org/10.1021/acs.organomet.8b00619openalex-snapshot
Janus POCOP Pincer Complexes of Nickel
inferred← citeshttps://doi.org/10.1021/acsami.5c06083openalex-snapshot
Fluoropolymer Composites from Partially Perfluoroalkylated Waste Polyethylene
inferred← citeshttps://doi.org/10.1021/acscatal.0c00539openalex-snapshot
N-Bridged Pincer Iridium Complexes for Highly Efficient Alkane Dehydrogenation and the Relevant Linker Effects
inferred← citeshttps://doi.org/10.1021/acscatal.0c03180openalex-snapshot
In Situ Generation of Catalytically Relevant Nanoparticles from a Molecular Pincer Iridium Precatalyst during Polyol Deoxygenation
inferred← citeshttps://doi.org/10.1021/acscatal.3c01739openalex-snapshot
Low-Temperature Dehydrogenation of Cyclooctane by Using Pincer Iridium Complexes Bearing an N,N′-Diarylated PNCNP Ligand
inferred← citeshttps://doi.org/10.1021/acscatal.5c00343openalex-snapshot
Synergistic Cobaloxime Catalysis for Photo-Dehydrogenative Transformations
inferred← citeshttps://doi.org/10.1021/acscatal.6b00149openalex-snapshot
Alkyl–Aryl Coupling Catalyzed by Tandem Systems of Pincer-Ligated Iridium Complexes and Zeolites
inferred← citeshttps://doi.org/10.1021/acscatal.8b01497openalex-snapshot
Continuous-Flow Alkane Dehydrogenation by Supported Pincer-Ligated Iridium Catalysts at Elevated Temperatures
inferred← citeshttps://doi.org/10.1021/acscatal.9b04882openalex-snapshot
Cooperative Reactivity in Carbometalated Pincer-Type Complexes Possessing an Appended Functionality
inferred← citeshttps://doi.org/10.1021/acsmacrolett.2c00670openalex-snapshot
Thiol–ene Click Chemistry Incorporates Hydroxyl Functionality on Polycyclooctene to Tune Properties
inferred← citeshttps://doi.org/10.1021/ar3000713openalex-snapshot
Alkane Metathesis by Tandem Alkane-Dehydrogenation–Olefin-Metathesis Catalysis and Related Chemistry
inferred← citeshttps://doi.org/10.1021/cr050193eopenalex-snapshot
Hydrogen Production by Molecular Photocatalysis
inferred← citeshttps://doi.org/10.1021/cr1003503openalex-snapshot
Dehydrogenation and Related Reactions Catalyzed by Iridium Pincer Complexes
inferred← citeshttps://doi.org/10.1021/cr100378ropenalex-snapshot
Organic Synthesis Involving Iridium-Catalyzed Oxidation
inferred← citeshttps://doi.org/10.1021/cr800502popenalex-snapshot
Recent Advances in High Oxidation State Mo and W Imido Alkylidene Chemistry
inferred← citeshttps://doi.org/10.1021/cr900202jopenalex-snapshot
Dehydrogenation as a Substrate-Activating Strategy in Homogeneous Transition-Metal Catalysis
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/cs400398wopenalex-snapshot
Synthesis of Piperylene and Toluene via Transfer Dehydrogenation of Pentane and Pentene
inferred← citeshttps://doi.org/10.1021/cs400624copenalex-snapshot
Rational Design of Highly Active “Hybrid” Phosphine–Phosphinite Pincer Iridium Catalysts for Alkane Metathesis
inferred← citeshttps://doi.org/10.1021/cs500892popenalex-snapshot
Applications of PC(sp 3 )P Iridium Complexes in Transfer Dehydrogenation of Alkanes
inferred← citeshttps://doi.org/10.1021/ct3005936openalex-snapshot
Which Density Functional Is the Best in Computing C–H Activation Energies by Pincer Complexes of Late Platinum Group Metals?
inferred← citeshttps://doi.org/10.1021/ic062476aopenalex-snapshot
Synthesis and Structural Studies of NCN Diimine Palladium Pincer Complexes Bearing m-Terphenyl Scaffolds
inferred← citeshttps://doi.org/10.1021/ic200492wopenalex-snapshot
Ruthenium Hydride Complexes of the Hindered Phosphine Ligand Tris(3-diisopropylphosphinopropyl)phosphine
inferred← citeshttps://doi.org/10.1021/ic201102vopenalex-snapshot
Synthesis and Reactivity of New Ni, Pd, and Pt 2,6-Bis(di-tert-butylphosphinito)pyridine Pincer Complexes
inferred← citeshttps://doi.org/10.1021/ic300009aopenalex-snapshot
Organometallic Ni Pincer Complexes for the Electrocatalytic Production of Hydrogen
inferred← citeshttps://doi.org/10.1021/ic300587bopenalex-snapshot
Pincer-Ligated Nickel Hydridoborate Complexes: the Dormant Species in Catalytic Reduction of Carbon Dioxide with Boranes
inferred← citeshttps://doi.org/10.1021/ic3006426openalex-snapshot
Metal-Mediated Dihydrogen Activation. What Determines the Transition-State Geometry?
inferred← citeshttps://doi.org/10.1021/ic300672gopenalex-snapshot
Kinetics and Thermodynamics of Small Molecule Binding to Pincer-PCP Rhodium(I) Complexes
inferred← citeshttps://doi.org/10.1021/ic302589bopenalex-snapshot
Synthesis, Structure, and Reactivity of Iridium(III) Complexes Containing a 4,6-Dimethyl-1,3-benzenediphenylimine Pincer Ligand
inferred← citeshttps://doi.org/10.1021/ic302854topenalex-snapshot
Complexes with Hybrid Phosphorus-NHC Ligands: Pincer-Type Ir Hydrides, Dinuclear Ag and Ir and Tetranuclear Cu and Ag Complexes
inferred← citeshttps://doi.org/10.1021/ic400582vopenalex-snapshot
Bonding and Activation of N2in Mo(0) Complexes Supported by Hybrid Tripod Ligands with Mixed Dialkylphosphine/Diarylphosphine Donor Groups: Interplay of Steric and Electronic Factors
inferred← citeshttps://doi.org/10.1021/ic5015829openalex-snapshot
Calculation of Ionization Energy, Electron Affinity, and Hydride Affinity Trends in Pincer-Ligated d8-Ir(tBu4PXCXP) Complexes: Implications for the Thermodynamics of Oxidative H2 Addition
inferred← citeshttps://doi.org/10.1021/ic501593kopenalex-snapshot
Silica-Grafted 16-Electron Hydride Pincer Complexes of Iridium(III) and Their Soluble Analogues: Synthesis and Reactivity with CO
inferred← citeshttps://doi.org/10.1021/ic701171popenalex-snapshot
Exploring the Reactivity of Four-Coordinate PNPCoX with Access to Three-Coordinate Spin Triplet PNPCo
inferred← citeshttps://doi.org/10.1021/ic7023764openalex-snapshot
Influence of the d-Electron Count on CO Binding by Three-Coordinate [(tBu2PCH2SiMe2)2N]Fe, -Co, and -Ni
inferred← citeshttps://doi.org/10.1021/ic9021036openalex-snapshot
Spectroscopic Characterization of Alumina-Supported Bis(allyl)iridium Complexes: Site-Isolation, Reactivity, and Decomposition Studies
inferred← citeshttps://doi.org/10.1021/ic902163wopenalex-snapshot
Dihydrogen/Dihydride or Tetrahydride? An Experimental and Computational Investigation of Pincer Iridium Polyhydrides
inferred← citeshttps://doi.org/10.1021/ja051532oopenalex-snapshot
Synthesis, Structure, and Reactivity of O-Donor Ir(III) Complexes: C−H Activation Studies with Benzene
inferred← citeshttps://doi.org/10.1021/ja062327ropenalex-snapshot
Operationally Unsaturated Pincer/Rhenium Complexes Form Metal Carbenes from Cycloalkenes and Metal Carbynes from Alkanes
inferred← citeshttps://doi.org/10.1021/ja065249gopenalex-snapshot
Carbene vs Olefin Products of C−H Activation on Ruthenium via Competing α- and β-H Elimination
inferred← citeshttps://doi.org/10.1021/ja074125gopenalex-snapshot
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
inferred← citeshttps://doi.org/10.1021/ja074488gopenalex-snapshot
Facile Dehydrogenation of Ethers and Alkanes with a β-Diiminate Pt Fragment
inferred← citeshttps://doi.org/10.1021/ja202316mopenalex-snapshot
Room Temperature Dehydrogenation of Ethane to Ethylene
inferred← citeshttps://doi.org/10.1021/ja301464copenalex-snapshot
Olefin Isomerization by Iridium Pincer Catalysts. Experimental Evidence for an η3-Allyl Pathway and an Unconventional Mechanism Predicted by DFT Calculations
inferred← citeshttps://doi.org/10.1021/ja404566vopenalex-snapshot
Olefin Hydroaryloxylation Catalyzed by Pincer–Iridium Complexes
inferred← citeshttps://doi.org/10.1021/ja411568aopenalex-snapshot
Catalytic Mechanisms of Direct Pyrrole Synthesis via Dehydrogenative Coupling Mediated by PNP-Ir or PNN-Ru Pincer Complexes: Crucial Role of Proton-Transfer Shuttles in the PNP-Ir System
inferred← citeshttps://doi.org/10.1021/ja901706bopenalex-snapshot
Investigations of Iridium-Mediated Reversible C−H Bond Cleavage: Characterization of a 16-Electron Iridium(III) Methyl Hydride Complex
inferred← citeshttps://doi.org/10.1021/ja9037092openalex-snapshot
Syntheses of PBP Pincer Iridium Complexes: A Supporting Boryl Ligand
inferred← citeshttps://doi.org/10.1021/jacs.1c05479openalex-snapshot
Site-Selective Acceptorless Dehydrogenation of Aliphatics Enabled by Organophotoredox/Cobalt Dual Catalysis
inferred← citeshttps://doi.org/10.1021/jacs.5b05313openalex-snapshot
Dehydrogenation of n-Alkanes by Solid-Phase Molecular Pincer-Iridium Catalysts. High Yields of α-Olefin Product
inferred← citeshttps://doi.org/10.1021/jacs.6c11696openalex-snapshot
From Dehydrogenation to Derivatization: Functionalization of Alkanes and Alkyl Groups by Molecular Catalysis
inferred← citeshttps://doi.org/10.1021/jacs.9b05577openalex-snapshot
Room Temperature Acceptorless Alkane Dehydrogenation from Molecular σ-Alkane Complexes
inferred← citeshttps://doi.org/10.1021/om0501733openalex-snapshot
Anti-Markovnikov Hydroarylation of Unactivated Olefins Catalyzed by a Bis-tropolonato Iridium(III) Organometallic Complex
inferred← citeshttps://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
inferred← citeshttps://doi.org/10.1021/om060256zopenalex-snapshot
A New Twist on Pincer Ligands and Complexes
inferred← citeshttps://doi.org/10.1021/om100278bopenalex-snapshot
Synthesis, Characterization, and Reactivity of Aluminum Alkyl/Amide Complexes Supported by Guanidinate and Monoanionic OCO-Pincer Ligands
inferred← citeshttps://doi.org/10.1021/om100302gopenalex-snapshot
Iridium Complexes of CCC-Pincer N-Heterocyclic Carbene Ligands: Synthesis and Catalytic C−H Functionalization
inferred← citeshttps://doi.org/10.1021/om100879yopenalex-snapshot
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
inferred← citeshttps://doi.org/10.1021/om200139xopenalex-snapshot
Indenyl Ligands as Supports for Reactive, Low-Valent Cobalt(I) Fragments
inferred← citeshttps://doi.org/10.1021/om2005589openalex-snapshot
Iron Hydride Complexes Bearing Phosphinite-Based Pincer Ligands: Synthesis, Reactivity, and Catalytic Application in Hydrosilylation Reactions
inferred← citeshttps://doi.org/10.1021/om2011886openalex-snapshot
Investigation of Iridium CF3PCP Pincer Catalytic Dehydrogenation and Decarbonylation Chemistry
inferred← citeshttps://doi.org/10.1021/om300468dopenalex-snapshot
Iridium Complexes of Bulky CCC-Pincer N-Heterocyclic Carbene Ligands: Steric Control of Coordination Number and Catalytic Alkene Isomerization
inferred← citeshttps://doi.org/10.1021/om300807kopenalex-snapshot
Insertion Reactions and Catalytic Hydrophosphination of Heterocumulenes using α-Metalated N,N-Dimethylbenzylamine Rare-Earth-Metal Complexes
inferred← citeshttps://doi.org/10.1021/om300921qopenalex-snapshot
Dehydrogenation of Alcohols by Bis(phosphinite) Benzene Based and Bis(phosphine) Ruthenocene Based Iridium Pincer Complexes
inferred← citeshttps://doi.org/10.1021/om3009475openalex-snapshot
Impact of Backbone Substituents on POCOP-Ni Pincer Complexes: A Structural, Spectroscopic, and Electrochemical Study
inferred← citeshttps://doi.org/10.1021/om4006577openalex-snapshot
Acceptorless Alkane Dehydrogenation Catalyzed by Iridium CCC-Pincer Complexes
inferred← citeshttps://doi.org/10.1021/om500231topenalex-snapshot
Scope and Mechanism of Homogeneous Tantalum/Iridium Tandem Catalytic Alkane/Alkene Upgrading using Sacrificial Hydrogen Acceptors
inferred← citeshttps://doi.org/10.1021/om500792kopenalex-snapshot
Electronic Role of 3-Iminophosphine Ligands in Palladium-Catalyzed Intermolecular Hydroamination
inferred← citeshttps://doi.org/10.1021/om501166wopenalex-snapshot
The Importance of Steric Factors in Iridium Pincer Complexes
inferred← citeshttps://doi.org/10.1021/om700400xopenalex-snapshot
New Pincer-Type Diphosphinito (POCOP) Complexes of Nickel
inferred← citeshttps://doi.org/10.1021/om701070fopenalex-snapshot
Dissociative Route to C−H Bond Activation: DFT Study of Ligand Cyclometalation in a Platinum(II) Complex
inferred← citeshttps://doi.org/10.1021/om701106qopenalex-snapshot
Palladium(II) 3-Iminophosphine Complexes as Intermolecular Hydroamination Catalysts for the Formation of Imines and Enamines
inferred← citeshttps://doi.org/10.1021/om701110yopenalex-snapshot
C−H Oxidative Addition to a (PNP)Ir Center and Ligand-Induced Reversal of Benzyl/Aryl Selectivity
inferred← citeshttps://doi.org/10.1021/om701165nopenalex-snapshot
[(tBu2PCH2SiMe2)2N]RhI? Rapidly Reversible H−C(sp3) and H−C(sp2) Bond Cleavage by Rhodium(I)
inferred← citeshttps://doi.org/10.1021/om800877qopenalex-snapshot
Evaluation of Molybdenum and Tungsten Metathesis Catalysts for Homogeneous Tandem Alkane Metathesis
inferred← citeshttps://doi.org/10.1021/om900036jopenalex-snapshot
Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study
inferred← citeshttps://doi.org/10.1021/om900226copenalex-snapshot
Reaction Intermediates in the Synthesis of New Hydrido, N-Heterocyclic Dicarbene Iridium(III) Pincer Complexes
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