Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations

Enantioselective Synthesis of 2-Oxindole Spirofused Lactones and Lactams by Heck/Carbonylative Cylization Sequences: Method Development and Applications

(2019) Huaanzi Hu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

DFT perspective on the selectivity and mechanism of ligand-free Heck reaction involving allylic esters and arenediazonium salts

(2019) Vitor H. Menezes da Silva et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

A Modified Cationic Mechanism for PdCl2-Catalyzed Transformation of a Homoallylic Alcohol to an Allyl Ether

(2019) Kaveh Farshadfar et al.   ORGANOMETALLICS

Scope and Challenge of Computational Methods for Studying Mechanism and Reactivity in Homogeneous Catalysis

(2019) Jeremy N. Harvey et al.   ACS Catalysis

N,N-Chiral Ligands Enabling Palladium-catalyzed Enantioselective Intramolecular Heck-Matsuda Carbonylation Reactions by Sequential Migratory and CO Insertions

(2018) Carlos Roque Duarte Correia et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Enantioselective, Noncovalent, Substrate-Directable Heck-Matsuda and Oxidative Heck Arylations of Unactivated Five-Membered Carbocyclic Olefins

(2018) Juliana Manso de Oliveira et al.   CHEMISTRY-A EUROPEAN JOURNAL

Branched-Selective Decarboxylative Heck Reaction with Electronically Unbiased Olefins

(2018) Jianchen Shen et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Synthesis and Structure of Metal Complexes of P-Stereogenic Chiral Phosphiranes: An EDA-NOCV Analysis of the Donor–Acceptor Properties of Phosphirane Ligands

(2018) Meaghan M. Deegan et al.   ORGANOMETALLICS

How Do Secondary Phosphine Oxides Interact with Silver Nanoclusters? Insights from Computation

(2018) Felipe S. S. Schneider et al.   Journal of Physical Chemistry C

Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them

(2018) Ho Ryu et al.   ORGANOMETALLICS

Enantioselective Synthesis of Phthalides and Isochromanones via Heck-Matsuda Arylation of Dihydrofurans

(2018) Shivashankar Kattela et al.   CHEMISTRY-A EUROPEAN JOURNAL

Harnessing Noncovalent Interactions in Dual-Catalytic Enantioselective Heck–Matsuda Arylation

(2018) Yernaidu Reddi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

(2017) Yuri A. Aoto et al.   Journal of Chemical Theory and Computation

Theoretical study on selectivity trends in (N -heterocyclic carbene)-Pd catalyzed mizoroki-heck reactions: Exploring density functionals methods and molecular models

(2017) Vitor H. Menezes da Silva et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Enantioselective Oxy-Heck-Matsuda Arylations: Expeditious Synthesis of Dihydrobenzofuran Systems and Total Synthesis of the Neolignan (−)-Conocarpan

(2017) Allan R. Silva et al.   ADVANCED SYNTHESIS & CATALYSIS

Elucidation of Mechanisms and Selectivities of Metal-Catalyzed Reactions using Quantum Chemical Methodology

(2016) Stefano Santoro et al.   ACCOUNTS OF CHEMICAL RESEARCH

Perspective: Kohn-Sham density functional theory descending a staircase

(2016) Haoyu S. Yu et al.   JOURNAL OF CHEMICAL PHYSICS

N-Heterocyclic Carbene Based Nickel and Palladium Complexes: A DFT Comparison of the Mizoroki–Heck Catalytic Cycles

(2016) Vitor H. Menezes da Silva et al.   ORGANOMETALLICS

An experimental and theoretical study into the facile, homogenous (N-heterocyclic carbene)2-Pd(0) catalyzed diboration of internal and terminal alkynes

(2016) Melvyn B. Ansell et al.   Catalysis Science & Technology

Quaternary Stereogenic Centers through Enantioselective Heck Arylation of Acyclic Olefins with Aryldiazonium Salts: Application in a Concise Synthesis of (R)-Verapamil

(2015) Caio C. Oliveira et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Computational Studies of Synthetically Relevant Homogeneous Organometallic Catalysis Involving Ni, Pd, Ir, and Rh: An Overview of Commonly Employed DFT Methods and Mechanistic Insights

(2015) Theresa Sperger et al.   CHEMICAL REVIEWS

Ruthenium nitrosyl complexes containing pyridine-functionalized carbenes – A theoretical insight

(2015) Giovanni F. Caramori et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

(N-Heterocyclic Carbene)-Palladate Complexes in Anionic Mizoroki–Heck Coupling Cycles: A Combined Experimental and Computational Study

(2015) Daniel Guest et al.   ORGANOMETALLICS

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

Investigating the Nature of Palladium Chain-Walking in the Enantioselective Redox-Relay Heck Reaction of Alkenyl Alcohols

(2014) Margaret J. Hilton et al.   JOURNAL OF ORGANIC CHEMISTRY

A Computational Mechanistic Study of an Unprecedented Heck-Type Relay Reaction: Insight into the Origins of Regio- and Enantioselectivities

(2014) Yanfeng Dang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism, Reactivity, and Selectivity in Palladium-Catalyzed Redox-Relay Heck Arylations of Alkenyl Alcohols

(2014) Liping Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Intermolecular Enantioselective Heck–Matsuda Arylations of Acyclic Olefins: Application to the Synthesis of β-Aryl-γ-lactones and β-Aryl Aldehydes

(2013) Caio C. Oliveira et al.   JOURNAL OF ORGANIC CHEMISTRY

Enantioselective Heck Arylations of Acyclic Alkenyl Alcohols Using a Redox-Relay Strategy

(2012) E. W. Werner et al.   SCIENCE

The first examples of the enantioselective Heck–Matsuda reaction: arylation of unactivated cyclic olefins using chiral bisoxazolines

(2012) Carlos Roque D. Correia et al.   TETRAHEDRON LETTERS

The asymmetric Heck and related reactions

(2011) Dennis Mc Cartney et al.   CHEMICAL SOCIETY REVIEWS

Evolution and Synthetic Applications of the Heck-Matsuda Reaction: The Return of Arenediazonium Salts to Prominence

(2011) Jason G. Taylor et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

Recent advances in the Heck–Matsuda reaction in heterocyclic chemistry

(2011) François-Xavier Felpin et al.   TETRAHEDRON

Room-Temperature, Ligand- and Base-Free Heck Reactions of Aryl Diazonium Salts at Low Palladium Loading: Sustainable Preparation of Substituted Stilbene Derivatives

(2010) François-Xavier Felpin et al.   CHEMISTRY-A EUROPEAN JOURNAL

Trans effects in the Heck reaction—A model study

(2010) Carina Bäcktorp et al.   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

The importance of conformational search: a test case on the catalytic cycle of the Suzuki–Miyaura cross-coupling

(2010) Maria Besora et al.   THEORETICAL CHEMISTRY ACCOUNTS

Unexpected Inversions in Asymmetric Reactions: Reactions with Chiral Metal Complexes, Chiral Organocatalysts, and Heterogeneous Chiral Catalysts

(2009) Mihály Bartók   CHEMICAL REVIEWS

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

(2009) Mariusz P. Mitoraj et al.   Journal of Chemical Theory and Computation

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

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Combined Experimental and Theoretical Study of the Mechanism and Enantioselectivity of Palladium- Catalyzed Intermolecular Heck Coupling

(2008) Signe T. Henriksen et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY