Breaking the Monotony: Cobalt and Maleimide as an Entrant to the Olefin-Mediated Ortho C-H Functionalization br

Article Chemistry, Multidisciplinary

Software update: The ORCA program system-Version 5.0

Frank Neese

Summary: The latest version 5.0 of the ORCA quantum chemistry program suite represents a significant improvement in performance, numerical robustness, functionality, and user friendliness.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2022)

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Review Chemistry, Multidisciplinary

Advancing the Logic of Chemical Synthesis: C-H Activation as Strategic and Tactical Disconnections for C-C Bond Construction

Nelson Y. S. Lam et al.

Summary: The design of synthetic routes by retrosynthetic logic is influenced by available transformations. Transition-metal-catalyzed C-H activation is a powerful strategy for C-C bond formation, but its uptake in total synthesis has been tepid due to synthetic intractability and a lack of comprehensive guidelines. This Review addresses these issues and offers a guide to identify retrosynthetic opportunities to generate C-C bonds by C-H activation processes. Comparing traditional approaches and recent C-H activation methods, this Review demonstrates more efficient retrosynthetic strategies enabled by C-H activation for C-C bond construction.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2021)

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Review Chemistry, Inorganic & Nuclear

Strategic evolution in transition metal-catalyzed directed C-H bond activation and future directions

Supriya Rej et al.

Summary: This review summarizes the strategic evolution of directed C-H bond activation chemistry and may stimulate interest in new research areas regarding this significant topic among scientists interested in progress made in the area of directed C-H bond functionalization.

COORDINATION CHEMISTRY REVIEWS (2021)

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Article Chemistry, Physical

Insights into the Mechanism of Low-Valent Cobalt-Catalyzed C-H Activation

Joao C. A. Oliveira et al.

Summary: The use of cobalt complexes of N-heterocycle carbene (NHC) ligands as catalysts for C-H activation is advantageous due to low costs and high efficiencies at room temperature. Detailed computational studies support a mechanism via low-valent cobalt-catalyzed C-H activations, indicating a key C-H metalation via a ligand-to-ligand hydrogen transfer (LLHT) pathway instead of a classical oxidative addition mechanism.

ACS CATALYSIS (2021)

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Article Chemistry, Multidisciplinary

Cobalt-Nitrenoid Insertion-Mediated Amidative Carbon Rearrangement via Alkyl-Walking on Arenes

Jeonghyo Lee et al.

Summary: In this study, a novel amidative alkyl migration reaction catalyzed by Cp*Co(III)(LX) using 2,6-disubstituted phenyl azidoformates as substrates was reported. The reaction mechanism involves an alkyl-walking process facilitated by a quinolinol ligand of the cobalt catalyst system, enabling both [1,2]- and [1,4]-alkyl rearrangements to allow structural variations of N-heterocyclic compounds.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)

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Article Chemistry, Organic

Rh(III)-Catalyzed Redox-Neutral C-H Activation/[3+2] Annulation of N-Phenoxy Amides with Propargylic Monofluoroalkynes

Xiuhua Zhong et al.

Summary: A new synthetic method has been developed in this study, involving efficient and redox-neutral Rh(III)-catalyzed C-H activation/[3 + 2] annulation of N-phenoxy amides with propargylic monofluoroalkynes to afford compounds with an interesting alpha-quaternary carbon center. The mechanism involves a Rh(III)-Rh(V)-Rh(III) catalytic pathway and uncatalyzed intramolecular [H...F] bonding-assisted S(N)2'-type substitution cascade, resulting in excellent site-/regioselectivity and broad substrate/functional group compatibility, including retention of the highly strained cyclobutyl structure in the 3-position.

ORGANIC LETTERS (2021)

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Review Chemistry, Multidisciplinary

Bidentate Directing Groups: An Efficient Tool in C-H Bond Functionalization Chemistry for the Expedient Construction of C-C Bonds

Supriya Rej et al.

CHEMICAL REVIEWS (2020)

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Article Chemistry, Organic

Hydroxylamine-O-Sulfonic Acid (HOSA) as a Redox-Neutral Directing Group: Rhodium Catalyzed, Additive Free, One-Pot Synthesis of Isoquinolines from Arylketones

Pragati Biswal et al.

EUROPEAN JOURNAL OF ORGANIC CHEMISTRY (2020)

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Article Chemistry, Organic

Access to C4-arylated benzoxazoles from 2-amidophenol through C-H activation

Kanchanbala Sahoo et al.

ORGANIC & BIOMOLECULAR CHEMISTRY (2020)

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Article Chemistry, Organic

Mechanism and Origins of Regioselectivity of Copper-Catalyzed Borocyanation of 2-Aryl-Substituted 1,3-Dienes: A Computational Study

Xiaojie Li et al.

JOURNAL OF ORGANIC CHEMISTRY (2019)

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Review Chemistry, Multidisciplinary

Palladium/Norbornene Cooperative Catalysis

Jianchun Wang et al.

CHEMICAL REVIEWS (2019)

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Article Chemistry, Physical

A generally applicable atomic-charge dependent London dispersion correction

Eike Caldeweyher et al.

JOURNAL OF CHEMICAL PHYSICS (2019)

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Article Chemistry, Multidisciplinary

Modular and regioselective synthesis of all-carbon tetrasubstituted olefins enabled by an alkenyl Catellani reaction

Jianchun Wang et al.

NATURE CHEMISTRY (2019)

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News Item Chemistry, Multidisciplinary

Alkenyl boost for Catellani

Giovanni Maestri et al.

NATURE CHEMISTRY (2019)

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Article Chemistry, Organic

A computational study of cobalt-catalyzed C-H iodination reactions using a bidentate directing group with molecular iodine

Ken Yamazaki et al.

ORGANIC CHEMISTRY FRONTIERS (2019)

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Article Chemistry, Organic

2H-Chromene-3-carboxylic Acid Synthesis via Solvent-Controlled and Rhodium(III)-Catalyzed Redox-Neutral C-H Activation/[3+3] Annulation Cascade

Zhi Zhou et al.

ORGANIC LETTERS (2018)

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Review Chemistry, Multidisciplinary

A comprehensive overview of directing groups applied in metal-catalysed C-H functionalisation chemistry

Carlo Sambiagio et al.

CHEMICAL SOCIETY REVIEWS (2018)

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Article Chemistry, Organic

Pd(II)/Norbornene-Catalyzed Meta-C-H Alkylation of Nosyl-Protected Phenylalanines

Jieyu Liu et al.

JOURNAL OF ORGANIC CHEMISTRY (2018)

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Article Chemistry, Multidisciplinary

Cp*Rh(III)/Bicyclic Olefin Cocatalyzed C-H Bond Amidation by Intramolecular Amide Transfer

Xiaoming Wang et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)

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Review Chemistry, Multidisciplinary

Computational Studies of Carboxylate-Assisted C-H Activation and Functionalization at Group 8-10 Transition Metal Centers

David L. Davies et al.

CHEMICAL REVIEWS (2017)

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Review Chemistry, Multidisciplinary

Evolution of C-H Bond Functionalization from Methane to Methodology

John F. Hartwig

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)

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Review Chemistry, Multidisciplinary

Pd/Norbornene: A Winning Combination for Selective Aromatic Functionalization via C-H Bond Activation

Nicola Della Ca et al.

ACCOUNTS OF CHEMICAL RESEARCH (2016)

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Review Chemistry, Multidisciplinary

Mild metal-catalyzed C-H activation: examples and concepts

T. Gensch et al.

CHEMICAL SOCIETY REVIEWS (2016)

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Article Chemistry, Physical

How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements?

Narbe Mardirossian et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Multidisciplinary

Pd(II)-Catalyzed C-H Functionalizations Directed by Distal Weakly Coordinating Functional Groups

Gang Li et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

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Article Chemistry, Multidisciplinary

Ligand-Enabled Meta-C-H Alkylation and Arylation Using a Modified Norbornene

Peng-Xiang Shen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

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Article Chemistry, Multidisciplinary

Simple Amine-Directed Meta-Selective C-H Arylation via Pd/Norbornene Catalysis

Zhe Dong et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)

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Article Chemistry, Multidisciplinary

Palladium-catalysed norbornene-mediated C-H functionalization of arenes

Juntao Ye et al.

NATURE CHEMISTRY (2015)

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Article Chemistry, Multidisciplinary

Mechanistic insights into cobalt(II/III)-catalyzed C-H oxidation: a combined theoretical and experimental study

Xiao-Kang Guo et al.

CHEMICAL SCIENCE (2015)

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Article Chemistry, Physical

Cobalt(III)-Catalyzed C-H Amidation of Arenes using Acetoxycarbamates as Convenient Amino Sources under Mild Conditions

Pitambar Patel et al.

ACS CATALYSIS (2015)

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Article Chemistry, Inorganic & Nuclear

Organometallic aspects of transition-metal catalysed regioselective C-H bond functionalisation of arenes and heteroarenes

Anant R. Kapdi

DALTON TRANSACTIONS (2014)

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Article Chemistry, Multidisciplinary

Rhodium(III)-Catalyzed Redox-Neutral Coupling of N-Phenoxyacetamides and Alkynes with Tunable Selectivity

Guixia Liu et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)

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Article Chemistry, Multidisciplinary

Pd(II)-catalyzed alkoxylation of unactivated C(sp3)-H and C(sp2)-H bonds using a removable directing group: efficient synthesis of alkyl ethers

Fa-Jie Chen et al.

CHEMICAL SCIENCE (2013)

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Article Chemistry, Multidisciplinary

Supramolecular Binding Thermodynamics by Dispersion-Corrected Density Functional Theory

Stefan Grimme

CHEMISTRY-A EUROPEAN JOURNAL (2012)

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Review Chemistry, Multidisciplinary

Carboxylate-Assisted Transition-Metal-Catalyzed C-H Bond Functionalizations: Mechanism and Scope

Lutz Ackermann

CHEMICAL REVIEWS (2011)

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Review Chemistry, Multidisciplinary

C-H functionalization logic in total synthesis

Will R. Gutekunst et al.

CHEMICAL SOCIETY REVIEWS (2011)

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Article Chemistry, Multidisciplinary

Effect of the Damping Function in Dispersion Corrected Density Functional Theory

Stefan Grimme et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

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Review Chemistry, Multidisciplinary

Palladium-Catalyzed Ligand-Directed C-H Functionalization Reactions

Thomas W. Lyons et al.

CHEMICAL REVIEWS (2010)

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Review Chemistry, Multidisciplinary

Overview of the Mechanistic Work on the Concerted Metallation-Deprotonation Pathway

David Lapointe et al.

CHEMISTRY LETTERS (2010)

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Article Chemistry, Physical

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Stefan Grimme et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

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Article Chemistry, Multidisciplinary

Investigation of the Mechanism of C(sp3)-H Bond Cleavage in Pd(0)-Catalyzed Intramolecular Alkane Arylation Adjacent to Amides and Sulfonamides

Sophie Rousseaux et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

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Article Chemistry, Multidisciplinary

Rhodium(III)-Catalyzed Arene and Alkene C-H Bond Functionalization Leading to Indoles and Pyrroles

David R. Stuart et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

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Article Chemistry, Multidisciplinary

Pd(II)-Catalyzed C-H Activation/Aryl-Aryl Coupling of Phenol Esters

Bin Xiao et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)

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Article Chemistry, Physical

Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange

Frank Neese et al.

CHEMICAL PHYSICS (2009)

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Review Chemistry, Physical

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

Aleksandr V. Marenich et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2009)

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Article Chemistry, Multidisciplinary

Analysis of the concerted metalation-deprotonation mechanism in palladium-catalyzed direct arylation across a broad range of aromatic substrates

Serge I. Gorelsky et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)

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Article Chemistry, Multidisciplinary

Electrophilic C-H activation at {Cp*Ir}:: Ancillary-ligand control of the mechanism of C-H activation

DL Davies et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)

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Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

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Article Chemistry, Multidisciplinary

Computational study of the mechanism of cyclometalation by palladium acetate

DL Davies et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2005)

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Article Chemistry, Physical

Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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Review Chemistry, Multidisciplinary

Two-state reactivity as a new concept in organometallic chemistry

D Schroder et al.

ACCOUNTS OF CHEMICAL RESEARCH (2000)

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Breaking the Monotony: Cobalt and Maleimide as an Entrant to the Olefin-Mediated Ortho C-H Functionalization br

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