Mechanism of Pd-catalyzed acylation/alkenylation of aryl iodide: a DFT study

Mechanistic investigation into Et 3 N C H activation and chemoselectivity by Pd-Catalyzed intramolecular heck reaction of N-Vinylacetamides

(2017) Lingjun Liu et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Mechanistic insight into the acid-catalyzed isomerization of biomass-derived polysubstituted pyrrolidines: an experimental and DFT study

(2017) Gabriela G. Gerosa et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Mechanistic Insights into the Copper-Cocatalyzed Sonogashira Cross-Coupling Reaction: Key Role of an Anion

(2017) Xingbao Wang et al.   ORGANOMETALLICS

Mechanism and Origin of Et2Al(OEt)-Induced Chemoselectivity of Nickel-Catalyzed Three-Component Coupling of One Diketene and Two Alkynes

(2017) Yuxia Liu et al.   ACS Catalysis

Theoretical Studies on Palladium-Mediated Enantioselective C–H Iodination

(2016) Mei-Juan Zhou et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Study of Gold-Catalyzed Cyclization of 2-Alkynyl-N-propargylanilines and Rationalization of Kinetic Experimental Phenomena

(2016) Yeqing Duan et al.   JOURNAL OF ORGANIC CHEMISTRY

Stereoselective and Versatile Preparation of Tri- and Tetrasubstituted Allylic Amine Scaffolds under Mild Conditions

(2016) Wusheng Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Unveiling Secrets of Overcoming the “Heteroatom Problem” in Palladium-Catalyzed Aerobic C–H Functionalization of Heterocycles: A DFT Mechanistic Study

(2016) Yanfeng Dang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanisms and origins of the switchable regioselectivity of FeBr3-catalyzed [1,2]-aryl and [1,2]-alkyl shifts of α-aryl aldehydes

(2016) Congcong Liu et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Theoretical study on Au(i)-catalyzed [2 + 2 + 2] cycloadditions of ynamides with two discrete nitriles

(2016) Haosheng Liang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Density functional theory investigation on Pd-catalyzed cross-coupling of azoles with aryl thioethers

(2016) Yi-Meng Yang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

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

Coordination–Insertion of Norbornene at Gold: A Mechanistic Study

(2016) Feriel Rekhroukh et al.   ORGANOMETALLICS

Advances in theoretical study on transition-metal-catalyzed C−H activation

(2016) Yuan-Ye Jiang et al.   Science China-Chemistry

A Combined IM-MS/DFT Study on [Pd(MPAA)]-Catalyzed Enantioselective CH Activation: Relay of Chirality through a Rigid Framework

(2015) Gui-Juan Cheng et al.   CHEMISTRY-A EUROPEAN JOURNAL

C–C Activation by Retro-Aldol Reaction of Two β-Hydroxy Carbonyl Compounds: Synergy with Pd-Catalyzed Cross-Coupling To Access Mono-α-arylated Ketones and Esters

(2015) Song-Lin Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Ligand effect on direct arylation by CMD process

(2015) Toshinobu Korenaga et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Mechanistic Insights into the Palladium-Catalyzed Aziridination of Aliphatic Amines by C–H Activation

(2015) Adam P. Smalley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Palladium-Catalyzed C–H Functionalization of Acyldiazomethane and Tandem Cross-Coupling Reactions

(2015) Fei Ye et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Mechanism of a Ligand-Promoted C(sp3)–H Activation and Arylation Reaction via Palladium Catalysis: Theoretical Demonstration of a Pd(II)/Pd(IV) Redox Manifold

(2015) Yanfeng Dang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

DFT studies on the directing group dependent arene–alkene cross-couplings: arene activation vs. alkene activation

(2015) Lei Zhang et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Insight into Pd-catalyzed branching cyclizations of enediyne-imides towards furo[2,3-b]pyridines: a DFT study

(2015) Weirong Wu et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Mechanism of Pd-catalyzed selective C-H activation of aliphatic amines via four-membered-ring cyclometallation pathway

(2015) Qi Zhang et al.   Science China-Chemistry

Palladium–Silver Cooperativity in an Aryl Amination Reaction through C–H Functionalization

(2015) Megha Anand et al.   ACS Catalysis

Mechanism and Stereoselectivity of Directed C(sp3)–H Activation and Arylation Catalyzed by Pd(II) with Pyridine Ligand and Trifluoroacetate: A Computational Study

(2015) Julong Jiang et al.   ACS Catalysis

Mechanism of Aldehyde-Selective Wacker-Type Oxidation of Unbiased Alkenes with a Nitrite Co-Catalyst

(2015) Yuan-Ye Jiang et al.   ACS Catalysis

Efficient Pd0-Catalyzed Asymmetric Activation of Primary and Secondary C–H Bonds Enabled by Modular Binepine Ligands and Carbonate Bases

(2015) Philipp M. Holstein et al.   ACS Catalysis

Palladium-Catalyzed Acylation/Alkenylation of Aryl Iodide: A Domino Approach Based on the Catellani–Lautens Reaction

(2015) Ping-Xin Zhou et al.   ACS Catalysis

First Principles (DFT) Characterization of RhI/dppp-Catalyzed CH Activation by Tandem 1,2-Addition/1,4-Rh Shift Reactions of Norbornene to Phenylboronic Acid

(2014) Eric Assen B. Kantchev  et al.   CHEMISTRY-A EUROPEAN JOURNAL

Shifting the Energy Landscape of Multicomponent Reactions Using Aziridine Aldehyde Dimers: A Mechanistic Study

(2014) Lee Belding et al.   JOURNAL OF ORGANIC CHEMISTRY

Mechanism, Reactivity, and Selectivity in Rh(III)-Catalyzed Phosphoryl-Directed Oxidative C–H Activation/Cyclization: A DFT Study

(2014) Liu Liu et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2014) Shuanglin Qu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Key Mechanistic Features of Ni-Catalyzed C–H/C–O Biaryl Coupling of Azoles and Naphthalen-2-yl Pivalates

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

Rhodium(III)-Catalyzed Hydrazine-Directed C–H Activation for Indole Synthesis: Mechanism and Role of Internal Oxidant Probed by DFT Studies

(2014) Wen-Jie Chen et al.   ORGANOMETALLICS

Role of Acetate and Water in the Water-Assisted Pd(OAc)2-Catalyzed Cross-Coupling of Alkenes with N-Tosyl Hydrazones: A DFT Study

(2014) Bingwen Li et al.   ORGANOMETALLICS

Theoretical Studies on a New Class of C–C Bond Formation: Palladium-Catalyzed Reactions of α-Diazocarbonyl Compounds with Allylic Esters

(2014) Hongliang Wang et al.   ORGANOMETALLICS

An Odorless, One-Pot Synthesis of Thioesters from Organic Halides, Thiourea and Benzoyl Chlorides in Water

(2013) Guo-ping Lu et al.   ADVANCED SYNTHESIS & CATALYSIS

Rhodium-Catalyzedortho Acylation of Aromatic Carboxylic Acids

(2013) Patrizia Mamone et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalytic C–H Activation/C–C Coupling Reaction: DFT Studies on the Mechanism, Solvent Effect, and Role of Additive

(2013) Lei Zhang et al.   JOURNAL OF ORGANIC CHEMISTRY

Understanding the Reactivity of Pd0/PR3-Catalyzed Intermolecular C(sp3)–H Bond Arylation

(2013) Travis M. Figg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity

(2013) Yun-Fang Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the role of anionic ligands in the site-selectivity of oxidative C–H functionalization reactions of arenes

(2013) Italo A. Sanhueza et al.   Chemical Science

Computational Mechanistic Study of the Hydrogenation of Carbonate to Methanol Catalyzed by the RuIIPNN Complex

(2012) Haixia Li et al.   INORGANIC CHEMISTRY

Theoretical study of Pd(0)-catalyzed carbohalogenation of alkenes: mechanism and origins of reactivities and selectivities in alkyl halide reductive elimination from Pd(ii) species

(2012) Yu Lan et al.   Chemical Science

Ruthenium-catalyzed Acylation of Arylpyridines with Acyl Chlorides viaortho-Selective C–H Bond Cleavage

(2011) Takuya Kochi et al.   CHEMISTRY LETTERS

Mechanistic Origin of Ligand-Controlled Regioselectivity in Pd-Catalyzed CH Activation/Arylation of Thiophenes

(2011) Shi-Ya Tang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Palladium-Catalyzed Intermolecular Directed C−H Amidation of Aromatic Ketones

(2011) Bin Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Analysis of the Mechanism of Palladium(II) Acetate-Catalyzed Oxidative Heck Coupling of Electron-Deficient Arenes with Alkenes: Effects of the Pyridine-Type Ancillary Ligand and Origins of themeta-Regioselectivity

(2011) Songlin Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Dibenzofurans via Palladium-Catalyzed Phenol-Directed C–H Activation/C–O Cyclization

(2011) Bin Xiao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Of the Ortho Effect in Palladium/Norbornene-Catalyzed Reactions: A Theoretical Investigation

(2011) Giovanni Maestri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Mechanistic Study on Cp*Ir Complex-Mediated Acceptorless Alcohol Dehydrogenation: Bifunctional Hydrogen Transfer vs β-H Elimination

(2011) Haixia Li et al.   ORGANOMETALLICS

Emergence of Palladium(IV) Chemistry in Synthesis and Catalysis

(2010) Petr Sehnal et al.   CHEMICAL REVIEWS

Stereochemical Models for Discussing Additions toα,β-Unsaturated Aldehydes Organocatalyzed by Diarylprolinol or Imidazolidinone Derivatives - Is There an‘(E)/(Z)-Dilemma’?

(2010) Dieter Seebach et al.   HELVETICA CHIMICA ACTA

New Benzophenone-Derived Bisphosphonium Salts as Leishmanicidal Leads Targeting Mitochondria through Inhibition of Respiratory Complex II

(2010) J. Román Luque-Ortega et al.   JOURNAL OF MEDICINAL CHEMISTRY

Designed Synthesis of Multi-Electrochromic Systems Bearing Diaryl Ketone and Isophthalates

(2010) W. Sharmoukh et al.   JOURNAL OF ORGANIC CHEMISTRY

Hydrogen-Bonding-Promoted Oxidative Addition and Regioselective Arylation of Olefins with Aryl Chlorides

(2010) Jiwu Ruan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism and Stereoselectivity of the Stepwise 1,3-Dipolar Cycloadditions between a Thiocarbonyl Ylide and Electron-Deficient Dipolarophiles: A Computational Investigation

(2010) Yu Lan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Base-Induced Mechanistic Variation in Palladium-Catalyzed Carbonylation of Aryl Iodides

(2010) Yanhe Hu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Palladium-Catalyzed Domino Direct Arylation/N-Arylation: Convenient Synthesis of Phenanthridines

(2009) David A. Candito et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalytic C–C coupling through C–H arylation of arenes or heteroarenes

(2009) Gian Paolo Chiusoli et al.   COORDINATION CHEMISTRY REVIEWS

Design, Synthesis, and Structure−Activity Relationships of Benzophenone-Based Tetraamides as Novel Antibacterial Agents

(2009) Sunil K. Vooturi et al.   JOURNAL OF MEDICINAL CHEMISTRY

Catalytic Sequential Reactions Involving Palladacycle-Directed Aryl Coupling Steps

(2008) Marta Catellani et al.   ACCOUNTS OF CHEMICAL RESEARCH

Synthesis of Annulated 2H-Indazoles and 1,2,3- and 1,2,4-Triazoles via a One-Pot Palladium-Catalyzed Alkylation/Direct Arylation Reaction

(2008) Benoît Laleu et al.   JOURNAL OF ORGANIC CHEMISTRY

A Palladium-Catalyzed Approach to Polycyclic Sulfur Heterocycles

(2008) Andrew Martins et al.   JOURNAL OF ORGANIC CHEMISTRY

A Palladium-Catalyzed Alkylation/Direct Arylation Synthesis of Nitrogen-Containing Heterocycles

(2008) Christophe Blaszykowski et al.   JOURNAL OF ORGANIC CHEMISTRY

Analysis of the Concerted Metalation-Deprotonation Mechanism in Palladium-Catalyzed Direct Arylation Across a Broad Range of Aromatic Substrates

(2008) Serge I. Gorelsky et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY