Aliphatic C–H Oxidations for Late-Stage Functionalization
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journal
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September 2018 |
The Quest for Selectivity in Hydrogen Atom Transfer Based Aliphatic C–H Bond Oxygenation
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August 2018 |
Hydrocarbon Hydroxylation by Cytochrome P450 Enzymes
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journal
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February 2010 |
Fe(II)/α-Ketoglutarate-Dependent Hydroxylases and Related Enzymes
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journal
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January 2004 |
Cytochrome P450 Compound I: Capture, Characterization, and C-H Bond Activation Kinetics
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journal
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November 2010 |
Iron(IV)hydroxide pKa and the Role of Thiolate Ligation in C-H Bond Activation by Cytochrome P450
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journal
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November 2013 |
Reduction Potentials of P450 Compounds I and II: Insight into the Thermodynamics of C–H Bond Activation
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March 2019 |
Timing of the radical recombination step in cytochrome P-450 catalysis with ring-strained probes
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May 1987 |
Do spin state and spin density affect hydrogen atom transfer reactivity?
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journal
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January 2014 |
P450 Enzymes: Their Structure, Reactivity, and Selectivity—Modeled by QM/MM Calculations
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February 2010 |
Theoretical Perspective on the Structure and Mechanism of Cytochrome P450 Enzymes †
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June 2005 |
Hydroxylation and epoxidation catalyzed by iron-porphine complexes. Oxygen transfer from iodosylbenzene
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February 1979 |
Aliphatic hydroxylation catalyzed by iron porphyrin complexes
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September 1983 |
Hydrocarbon oxidations with oxometalloporphinates. Isolation and reactions of a (porphinato)manganese(V) complex
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September 1980 |
Chemoselective Aliphatic C–H Bond Oxidation Enabled by Polarity Reversal
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December 2017 |
A Predictably Selective Aliphatic C H Oxidation Reaction for Complex Molecule Synthesis
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November 2007 |
Alkane functionalization by nonporphyrin iron complexes: mechanistic insights
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July 1990 |
High-valent iron-porphyrin complexes related to peroxidase and cytochrome P-450
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journal
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May 1981 |
Synthesis, characterization, and reactivity of oxomanganese(IV) porphyrin complexes
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December 1988 |
Intramolecular kinetic isotope effects in alkane hydroxylations catalyzed by manganese and iron porphyrin complexes
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August 1993 |
Evidence for the participation of a high-valent iron–oxo species in stereospecific alkane hydroxylation by a non-heme iron catalyst
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January 1999 |
Molecular Designs for Controlling the Local Environments around Metal Ions
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July 2015 |
Semiempirical method for examining asynchronicity in metal–oxido-mediated C–H bond activation
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August 2021 |
Mn(V)(O) versus Cr(V)(O) Porphyrinoid Complexes: Structural Characterization and Implications for Basicity Controlling H-Atom Abstraction
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August 2015 |
Monomeric Mn III/II and Fe III/II Complexes with Terminal Hydroxo and Oxo Ligands: Probing Reactivity via O−H Bond Dissociation Energies
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October 2003 |
Understanding the Selectivity of a Moderate Oxidation Catalyst: Hydrogen Abstraction by a Fully Characterized, Activated Catalyst, the Robust Dihydroxo Manganese(IV) Complex of a Bridged Cyclam
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February 2007 |
Inertia and driving force of chemical reactions
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journal
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January 1938 |
Hydrocarbon Oxidation by an Exposed, Multiply Bonded Iron(III) Oxo Complex
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journal
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September 2021 |
Hydrogen tunneling in the activation of dioxygen by a tris(pyrazolyl)borate cobalt complex
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July 1994 |
M−O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
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June 2019 |
Aliphatic C−H Bond Oxygenation by the Co II OOX Species with the Hindered Hydrotris(pyrazolyl)borate Ligand (X = Co(II), Alkyl, H)
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journal
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May 1998 |
Structural Characterization and Intramolecular Aliphatic C−H Oxidation Ability of MIII(μ-O)2MIII Complexes of Ni and Co with the Hydrotris(3,5-dialkyl-4-X-pyrazolyl)borate Ligands TpMe2,X (X=Me, H, Br) and TpiPr2
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December 2001 |
Oxidation of C−H Bonds by [(bpy) 2 (py)Ru IV O] 2+ Occurs by Hydrogen Atom Abstraction
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August 2003 |
C-H Bond Activation by Metal Oxo Species: Oxidation of Cyclohexane by Chromyl Chloride
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March 1994 |
Hydrogen Atom Abstraction by Permanganate: Oxidations of Arylalkanes in Organic Solvents
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May 1997 |
Nonheme Fe IV O Complexes That Can Oxidize the C−H Bonds of Cyclohexane at Room Temperature
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journal
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January 2004 |
Spectroscopic Capture and Reactivity of a Low-Spin Cobalt(IV)-Oxo Complex Stabilized by Binding Redox-Inactive Metal Ions
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journal
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July 2014 |
Synthesis and reactivity of a mononuclear non-haem cobalt(IV)-oxo complex
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March 2017 |
Experimental Evidence for p K a -Driven Asynchronicity in C–H Activation by a Terminal Co(III)–Oxo Complex
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February 2019 |
The Oxo-Wall Remains Intact: A Tetrahedrally Distorted Co(IV)–Oxo Complex
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October 2021 |
Nickel( ii )-methyl complexes adopting unusual seesaw geometries
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journal
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January 2020 |
Isolation of a Terminal Co(III)-Oxo Complex
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August 2018 |
Removing the Sting from the Tail: Reversible Protonation of Scorpionate Ligands in Cobalt(II) Tris(carbene)borate Complexes
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journal
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November 2006 |
Stereochemistry and Spin State in Four-Coordinate Transition Metal Compounds
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journal
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April 2008 |
Two, Three, or Not to Be? Elucidating Multiple Bonding in d 6 Pseudotetrahedral Oxo and Imide Complexes
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journal
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July 2021 |
An Acidity Scale for Phosphorus-Containing Compounds Including Metal Hydrides and Dihydrogen Complexes in THF: Toward the Unification of Acidity Scales
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September 2000 |
Guanidinophosphazenes: Design, Synthesis, and Basicity in THF and in the Gas Phase
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journal
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November 2005 |
Determination of the Cu(III)–OH Bond Distance by Resonance Raman Spectroscopy Using a Normalized Version of Badger’s Rule
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March 2017 |
Thermochemistry of Proton-Coupled Electron Transfer Reagents and its Implications
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December 2010 |
Hydrogen Atom Abstraction from Hydrocarbons by a Copper(III)-Hydroxide Complex
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January 2015 |
Three-Coordinate Cobalt(IV) and Cobalt(V) Imido Complexes with N-Heterocyclic Carbene Ligation: Synthesis, Structure, and Their Distinct Reactivity in C–H Bond Amination
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October 2014 |
Crystal Structure and C–H Bond-Cleaving Reactivity of a Mononuclear Co IV –Dinitrate Complex
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July 2020 |
Rapid C–H Bond Activation by a Monocopper(III)–Hydroxide Complex
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journal
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November 2011 |
Mechanistic Study of the Oxidative N-Dealkylation Reactions of Bis(μ-oxo)dicopper Complexes
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journal
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January 1996 |
The Crystal Structure of a High-Spin Oxoiron(IV) Complex and Characterization of Its Self-Decay Pathway
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journal
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June 2010 |
Nuclear spin-spin coupling via nonbonded interactions. 2. .gamma.-Substituent effects for vicinal coupling constants involving carbon-13
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January 1980 |
A critical evaluation of DFT, including time-dependent DFT, applied to bioinorganic chemistry
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journal
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July 2006 |
Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry
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December 2002 |
Electronic Structure Description of a [Co(III) 3 Co(IV)O 4 ] Cluster: A Model for the Paramagnetic Intermediate in Cobalt-Catalyzed Water Oxidation
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journal
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October 2011 |
Electron Paramagnetic Resonance Characterization of Dioxygen-Bridged Cobalt Dimers with Relevance to Water Oxidation
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journal
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December 2016 |
Highly Reactive Co III,IV 2 (μ-O) 2 Diamond Core Complex That Cleaves C–H Bonds
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journal
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December 2019 |
An Intermediate Cobalt(IV) Nitrido Complex and its N-Migratory Insertion Product
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journal
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October 2014 |
Synthesis and characterization of stable cobalt(IV) coordination complexes: molecular structure of trans-[.eta.4-1,2-bis(3,5-dichloro-2-hydroxybenzamido)-4,5-dichlorobenzene]bis(4-tert-butylpyridine)cobalt(IV)
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August 1984 |
Organobis(dioximato)cobalt(IV) complexes: electron paramagnetic resonance spectra and electronic structures
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May 1979 |
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
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October 2013 |
cPCET versus HAT: A Direct Theoretical Method for Distinguishing X-H Bond-Activation Mechanisms
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journal
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August 2018 |
Solubility of hydrogen in 10 organic solvents at 298.15, 323.15, and 373.15 K
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journal
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July 1985 |
Reactivity of the copper( iii )-hydroxide unit with phenols
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journal
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January 2017 |
Generation and Reactivity of a Ni III 2 (μ-1,2-peroxo) Complex
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journal
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December 2020 |
Spin-State Tuning at Pseudotetrahedral d 7 Ions: Examining the Structural and Magnetic Phenomena of Four-Coordinate [BP 3 ]Co II −X Systems
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May 2005 |
Quantitative analysis of dinuclear manganese(II) EPR spectra
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journal
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November 2003 |
The ORCA quantum chemistry program package
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journal
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June 2020 |
Left-right correlation energy
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March 2001 |
Dynamic correlation
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April 2001 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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January 1988 |
A Smooth Solvation Potential Based on the Conductor-Like Screening Model
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journal
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December 1999 |
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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journal
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January 2005 |
Accurate Coulomb-fitting basis sets for H to Rn
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journal
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January 2006 |
Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory
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July 2012 |
The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory
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journal
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June 2002 |
Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders
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journal
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October 2005 |
Revitalizing the concept of bond order through delocalization measures in real space
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January 2018 |
A multicenter numerical integration scheme for polyatomic molecules
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February 1988 |
Multiwfn: A multifunctional wavefunction analyzer
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December 2011 |
Comparison of silver and molybdenum microfocus X-ray sources for single-crystal structure determination
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January 2015 |
SHELXT – Integrated space-group and crystal-structure determination
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January 2015 |
OLEX2 : a complete structure solution, refinement and analysis program
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January 2009 |
Crystal structure refinement with SHELXL
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January 2015 |