Computational Insight into the Mechanism of Selective Imine Formation from Alcohol and Amine Catalyzed by the Ruthenium(II)-PNP Pincer Complex

Computational Mechanistic Study of C–C Coupling of Methanol and Allenes Catalyzed by an Iridium Complex

(2012) Haixia Li et al.   ORGANOMETALLICS

Metal–Ligand Cooperation by Aromatization–Dearomatization: A New Paradigm in Bond Activation and “Green” Catalysis

(2011) Chidambaram Gunanathan et al.   ACCOUNTS OF CHEMICAL RESEARCH

How Does the Nickel Pincer Complex Catalyze the Conversion of CO2to a Methanol Derivative? A Computational Mechanistic Study

(2011) Fang Huang et al.   INORGANIC CHEMISTRY

Computational Mechanistic Study of PMe3andN-Heterocyclic Carbene Catalyzed Intramolecular Morita−Baylis−Hillman-Like Cycloalkylations: The Origins of the Different Reactivity

(2011) Lili Zhao et al.   JOURNAL OF ORGANIC CHEMISTRY

Direct Synthesis of Polyamides via Catalytic Dehydrogenation of Diols and Diamines

(2011) Hanxiang Zeng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Synthesis of Amides from Esters and Amines with Liberation of H2under Neutral Conditions

(2011) Boopathy Gnanaprakasam 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

Water Splitting Promoted by a Ruthenium(II) PNN Complex: An Alternate Pathway through a Dihydrogen Complex for Hydrogen Production

(2011) K. S. Sandhya et al.   ORGANOMETALLICS

On the “Reverse Gear”Mechanism of the Reversible Dehydrogenation/Hydrogenation of a Nitrogen Heterocycle Catalyzed by a Cp*Ir Complex: A Computational Study

(2011) Haixia Li et al.   ORGANOMETALLICS

Computational Study on the Catalytic Role of Pincer Ruthenium(II)-PNN Complex in Directly Synthesizing Amide from Alcohol and Amine: The Origin of Selectivity of Amide over Ester and Imine

(2011) Haixia Li et al.   ORGANOMETALLICS

Assessing the Performance of Popular Quantum Mechanics and Molecular Mechanics Methods and Revealing the Sequence-Dependent Energetic Features Using 100 Tetrapeptide Models

(2010) Jinliang Jiang et al.   Journal of Chemical Theory and Computation

Direct Hydrogenation of Amides to Alcohols and Amines under Mild Conditions

(2010) Ekambaram Balaraman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The activation strain model of chemical reactivity

(2010) Willem-Jan van Zeist et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

An Experimental−Theoretical Study of the Factors That Affect the Switch between Ruthenium-Catalyzed Dehydrogenative Amide Formation versus Amine Alkylation

(2010) Ainara Nova et al.   ORGANOMETALLICS

Synthesis and Reactivity of an Iridium(I) Acetonyl PNP Complex. Experimental and Computational Study of Metal−Ligand Cooperation in H−H and C−H Bond Activation via Reversible Ligand Dearomatization

(2010) Leonid Schwartsburd et al.   ORGANOMETALLICS

The Give and Take of Alcohol Activation

(2010) A. J. A. Watson et al.   SCIENCE

Discovery of Environmentally Benign Catalytic Reactions of Alcohols Catalyzed by Pyridine-Based Pincer Ru Complexes, Based on Metal–Ligand Cooperation

(2010) David Milstein   TOPICS IN CATALYSIS

Dehydrogenation as a Substrate-Activating Strategy in Homogeneous Transition-Metal Catalysis

(2009) Graham E. Dobereiner et al.   CHEMICAL REVIEWS

Metal–ligand cooperation in the trans addition of dihydrogen to a pincer Ir(i) complex: a DFT study

(2009) Mark A. Iron et al.   DALTON TRANSACTIONS

H2Activation by a (PNP)Ir(C6H5) Complex via the Dearomatization/Aromatization Process of the PNP Ligand: A Computational Study

(2009) Guixiang Zeng et al.   INORGANIC CHEMISTRY

Metal−Ligand Cooperation in H2Production and H2O Decomposition on a Ru(II) PNN Complex: The Role of Ligand Dearomatization−Aromatization

(2009) Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mechanism of Water Splitting and Oxygen−Oxygen Bond Formation by a Mononuclear Ruthenium Complex

(2009) Xinzheng Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Highly Efficient Oxidation of Amines to Imines by Singlet Oxygen and Its Application in Ugi-Type Reactions

(2009) Gaoxi Jiang et al.   ORGANIC LETTERS

Efficient Dehydrogenation of Amines and Carbonyl Compounds Catalyzed by a Tetranuclear Ruthenium-μ-oxo-μ-hydroxo-hydride Complex

(2009) Chae S. Yi et al.   ORGANOMETALLICS

Molecular modeling and dynamics studies with explicit inclusion of electronic polarizability: theory and applications

(2009) Pedro E. M. Lopes et al.   THEORETICAL CHEMISTRY ACCOUNTS

Recent Progress in Lewis Base Activation and Control of Stereoselectivity in the Additions of Trimethylsilyl Nucleophiles

(2008) Jacek Gawronski et al.   CHEMICAL REVIEWS

Mechanism, Regioselectivity, and the Kinetics of Phosphine-Catalyzed [3+2] Cycloaddition Reactions of Allenoates and Electron-Deficient Alkenes

(2008) Yong Liang et al.   CHEMISTRY-A EUROPEAN JOURNAL

Transition metal catalysed reactions of alcohols using borrowing hydrogen methodology

(2008) Tracy D. Nixon et al.   DALTON TRANSACTIONS

Mechanism of Homogeneous Iridium-Catalyzed Alkylation of Amines with Alcohols from a DFT Study

(2008) David Balcells et al.   ORGANOMETALLICS

Environmentally Friendly Chemoselective Oxidation of Primary Aliphatic Amines by Using a Biomimetic Electrocatalytic System

(2007) Martine Largeron et al.   CHEMISTRY-A EUROPEAN JOURNAL

Cp∗Ir-catalyzed N-alkylation of amines with alcohols. A versatile and atom economical method for the synthesis of amines

(2007) Ken-ichi Fujita et al.   TETRAHEDRON