Computed ligand effects on the oxidative addition of phenyl halides to phosphine supported palladium(0) catalysts

Experiment and computation: a combined approach to study the reactivity of palladium complexes in oxidation states 0 toiv

(2014) Karl J. Bonney et al.   CHEMICAL SOCIETY REVIEWS

Computational Perspective on Pd-Catalyzed C–C Cross-Coupling Reaction Mechanisms

(2013) Max García-Melchor et al.   ACCOUNTS OF CHEMICAL RESEARCH

Oxidative Additions of Aryl Halides to Palladium Proceed through the Monoligated Complex

(2013) Krista Vikse et al.   ChemCatChem

Palladium monophosphine Pd(PPh3): is it really accessible in solution?

(2013) Pietro Vidossich et al.   CHEMICAL COMMUNICATIONS

Oxidative Addition to Palladium(0) Diphosphine Complexes: Observations of Mechanistic Complexity with Iodobenzene as Reactant

(2013) Almira Kurbangalieva  et al.   CHEMISTRY-A EUROPEAN JOURNAL

Mechanism of Palladium-Catalyzed Suzuki-Miyaura Reactions: Multiple and Antagonistic Roles of Anionic “Bases” and Their Countercations

(2013) Christian Amatore et al.   CHEMISTRY-A EUROPEAN JOURNAL

Oxidative addition transition states of Pd(0) complexes in polar solvent—a DFT study involving implicit and explicit solvation

(2013) Eirik Lyngvi et al.   TETRAHEDRON

Palladium-Catalyzed Cross-Coupling: A Historical Contextual Perspective to the 2010 Nobel Prize

(2012) Carin C. C. Johansson Seechurn et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The accuracy of DFT-optimized geometries of functional transition metal compounds: a validation study of catalysts for olefin metathesis and other reactions in the homogeneous phase

(2012) Yury Minenkov et al.   DALTON TRANSACTIONS

Expansion of the Ligand Knowledge Base for Chelating P,P-Donor Ligands (LKB-PP)

(2012) Jesús Jover et al.   ORGANOMETALLICS

Dispersion and Back-Donation Gives Tetracoordinate [Pd(PPh3)4]

(2011) Mårten S. G. Ahlquist et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Magical Power of Transition Metals: Past, Present, and Future (Nobel Lecture)

(2011) Ei-ichi Negishi   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Solvent Effect on Palladium-Catalyzed Cross-Coupling Reactions and Implications on the Active Catalytic Species

(2011) Fabien Proutiere et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Cross-Coupling Reactions Of Organoboranes: An Easy Way To Construct CC Bonds (Nobel Lecture)

(2011) Akira Suzuki   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki–Miyaura reaction

(2011) Sebastian Kozuch et al.   CHEMICAL COMMUNICATIONS

On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

(2011) Heiko Jacobsen et al.   CHEMPHYSCHEM

Organometallic reactivity: the role of metal–ligand bond energies from a computational perspective

(2011) Natalie Fey et al.   DALTON TRANSACTIONS

Use of Solution-Phase Vibrational Frequencies in Continuum Models for the Free Energy of Solvation

(2011) Raphael F. Ribeiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span Model

(2011) Sebastian Kozuch et al.   ACS Catalysis

Palladium-Catalyzed Ligand-Directed C−H Functionalization Reactions

(2010) Thomas W. Lyons et al.   CHEMICAL REVIEWS

C—H Bond Activation in Transition Metal Species from a Computational Perspective

(2010) David Balcells et al.   CHEMICAL REVIEWS

Ligand Size Effect on PdLn Oxidative Addition with Aryl Bromide: A DFT Study

(2010) Wen-jing Sun et al.   CHINESE JOURNAL OF CHEMICAL PHYSICS

Accurate modelling of Pd(0) + PhX oxidative addition kinetics

(2010) Claire L. McMullin et al.   DALTON TRANSACTIONS

A computational study of phosphine ligand effects in Suzuki–Miyaura coupling☆

(2010) Jesús Jover et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Computational study of PtBu3 as ligand in the palladium-catalysed amination of phenylbromide with morpholine☆

(2010) Claire L. McMullin et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Flexibility of N-Heterocyclic Carbene Ligands in Ruthenium Complexes Relevant to Olefin Metathesis and Their Impact in the First Coordination Sphere of the Metal

(2010) Francesco Ragone et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Ligand-Controlled Regioselectivity in Palladium-Catalyzed Cross Coupling Reactions

(2010) Franziska Schoenebeck et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Expansion of the Ligand Knowledge Base for Monodentate P-Donor Ligands (LKB-P)†

(2010) Jesús Jover et al.   ORGANOMETALLICS

Recent Applications of Palladium-Catalyzed Coupling Reactions in the Pharmaceutical, Agrochemical, and Fine Chemical Industries

(2009) Christian Torborg et al.   ADVANCED SYNTHESIS & CATALYSIS

Transition-Metal-Catalyzed Direct Arylation of (Hetero)Arenes by CH Bond Cleavage

(2009) Lutz Ackermann et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Palladium(II)-Catalyzed CH Activation/CC Cross-Coupling Reactions: Versatility and Practicality

(2009) Xiao Chen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Sterically demanding trialkylphosphines for palladium-catalyzed cross coupling reactions—alternatives to PtBu3

(2009) Christoph A. Fleckenstein et al.   CHEMICAL SOCIETY REVIEWS

A ligand knowledge base for carbenes (LKB-C): maps of ligand space

(2009) Natalie Fey et al.   DALTON TRANSACTIONS

Ab initio transition state theory for polar reactions in solution

(2009) Jeremy N. Harvey   FARADAY DISCUSSIONS

Effect of Ligand Steric Properties and Halide Identity on the Mechanism for Oxidative Addition of Haloarenes to Trialkylphosphine Pd(0) Complexes

(2009) Fabiola Barrios-Landeros et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Subtle Balance of Ligand Steric Effects in Stille Transmetalation

(2009) Alireza Ariafard et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Kinetics Study of the Oxidative Addition of Bromobenzene to Pd(PCy3)2(Cy = cyclohexyl) in a Nonpolar Medium: The Influence on Rates of Added PCy3and Bromide Ion

(2009) Emily A. Mitchell et al.   ORGANOMETALLICS

Palladium-Catalyzed Suzuki−Miyaura Cross-Coupling Reactions Employing Dialkylbiaryl Phosphine Ligands

(2008) Ruben Martin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Evolution of a Fourth Generation Catalyst for the Amination and Thioetherification of Aryl Halides

(2008) John F. Hartwig   ACCOUNTS OF CHEMICAL RESEARCH

The Development of Versatile Methods for Palladium-Catalyzed Coupling Reactions of Aryl Electrophiles through the Use of P(t-Bu)3and PCy3as Ligands

(2008) Gregory C. Fu   ACCOUNTS OF CHEMICAL RESEARCH

Cross Coupling

(2008) Stephen L. Buchwald   ACCOUNTS OF CHEMICAL RESEARCH

A Universal Approach to Solvation Modeling

(2008) Christopher J. Cramer et al.   ACCOUNTS OF CHEMICAL RESEARCH

Biaryl Phosphane Ligands in Palladium-Catalyzed Amination

(2008) David S. Surry et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

When Are Tricoordinated PdIISpecies Accessible? Stability Trends and Mechanistic Consequences

(2008) Salvador Moncho et al.   CHEMISTRY-A EUROPEAN JOURNAL

Building ligand knowledge bases for organometallic chemistry: Computational description of phosphorus(III)-donor ligands and the metal–phosphorus bond

(2008) Natalie Fey et al.   COORDINATION CHEMISTRY REVIEWS

Autocatalytic Oxidative Addition of PhBr to Pd(PtBu3)2via Pd(PtBu3)2(H)(Br)

(2008) Fabiola Barrios-Landeros et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Carbon–heteroatom bond formation catalysed by organometallic complexes

(2008) John F. Hartwig   NATURE

Synthesis and Crystal Structure of Palladium(0) and Arylpalladium(II) Bromide Complexes of CataCXium A

(2008) Alexey G. Sergeev et al.   ORGANOMETALLICS

Theoretical Study on Monoligated Pd-Catalyzed Cross-Coupling Reactions of Aryl Chlorides and Bromides

(2008) Zhe Li et al.   ORGANOMETALLICS

Dialkylbiarylphosphine Complexes of Gold(I) Halides. Gold−Aryl π-Interactions in the Solid State

(2007) David V. Partyka et al.   ORGANOMETALLICS