Mechanistic Insights and Computational Design of Transition-Metal Catalysts for Hydrogenation and Dehydrogenation Reactions

Computational Design of Iron Diphosphine Complexes with Pendant Amines for Hydrogenation of CO2 to Methanol: A Mimic of [NiFe] Hydrogenase

(2016) Xiangyang Chen et al.   CHEMISTRY-A EUROPEAN JOURNAL

Unexpected Direct Hydride Transfer Mechanism for the Hydrogenation of Ethyl Acetate to Ethanol Catalyzed by SNS Pincer Ruthenium Complexes

(2016) Xiangyang Chen et al.   CHEMISTRY-A EUROPEAN JOURNAL

Bioinspired Design and Computational Prediction of Iron Complexes with Pendant Amines for the Production of Methanol from CO2 and H2

(2016) Xiangyang Chen et al.   Journal of Physical Chemistry Letters

Template Catalysis by Metal–Ligand Cooperation. C–C Bond Formation via Conjugate Addition of Non-activated Nitriles under Mild, Base-free Conditions Catalyzed by a Manganese Pincer Complex

(2016) Alexander Nerush et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Conversion of CO2 from Air into Methanol Using a Polyamine and a Homogeneous Ruthenium Catalyst

(2016) Jotheeswari Kothandaraman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogen energy future with formic acid: a renewable chemical hydrogen storage system

(2016) Ashish Kumar Singh et al.   Catalysis Science & Technology

Toward Molecular Catalysts by Computer

(2015) Simone Raugei et al.   ACCOUNTS OF CHEMICAL RESEARCH

Molecular Electrocatalysts for Oxidation of Hydrogen Using Earth-Abundant Metals: Shoving Protons Around with Proton Relays

(2015) R. Morris Bullock et al.   ACCOUNTS OF CHEMICAL RESEARCH

Exploiting Metal–Ligand Bifunctional Reactions in the Design of Iron Asymmetric Hydrogenation Catalysts

(2015) Robert H. Morris   ACCOUNTS OF CHEMICAL RESEARCH

Nickel and Iron Pincer Complexes as Catalysts for the Reduction of Carbonyl Compounds

(2015) Sumit Chakraborty et al.   ACCOUNTS OF CHEMICAL RESEARCH

Metal-Ligand Cooperation

(2015) Julia R. Khusnutdinova et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Nickel phosphine catalysts with pendant amines for electrocatalytic oxidation of alcohols

(2015) Charles J. Weiss et al.   CHEMICAL COMMUNICATIONS

Bio-inspired computational design of iron catalysts for the hydrogenation of carbon dioxide

(2015) Xinzheng Yang   CHEMICAL COMMUNICATIONS

Towards a methanol economy based on homogeneous catalysis: methanol to H2 and CO2 to methanol

(2015) E. Alberico et al.   CHEMICAL COMMUNICATIONS

CO2 Hydrogenation to Formate and Methanol as an Alternative to Photo- and Electrochemical CO2 Reduction

(2015) Wan-Hui Wang et al.   CHEMICAL REVIEWS

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

Heterogeneous and homogeneous catalysis for the hydrogenation of carboxylic acid derivatives: history, advances and future directions

(2015) James Pritchard et al.   CHEMICAL SOCIETY REVIEWS

Toward Functional Type III [Fe]-Hydrogenase Biomimics for H2Activation: Insights from Computation

(2015) Kevin A. Murray et al.   CHEMISTRY-A EUROPEAN JOURNAL

Hydrogen-activating models of hydrogenases

(2015) Tao Xu et al.   COORDINATION CHEMISTRY REVIEWS

Liquid organic and inorganic chemical hydrides for high-capacity hydrogen storage

(2015) Qi-Long Zhu et al.   Energy & Environmental Science

Conversion of Carbon Dioxide to Methanol Using a C–H Activated Bis(imino)pyridine Molybdenum Hydroboration Catalyst

(2015) Raja Pal et al.   INORGANIC CHEMISTRY

Catalysis and Mechanism of H2 Release from Amine-Boranes by Diiron Complexes

(2015) Allen M. Lunsford et al.   INORGANIC CHEMISTRY

Ligand Design Virtual Issue

(2015) Michael D. Fryzuk   INORGANIC CHEMISTRY

A comparative computationally study about the defined m(II) pincer hydrogenation catalysts (m = fe, ru, os)

(2015) Haijun Jiao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Chemoselective Hydrogenation of Carbonyl Compounds and Acceptorless Dehydrogenative Coupling of Alcohols

(2015) Denis Spasyuk et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Tandem Amine and Ruthenium-Catalyzed Hydrogenation of CO2 to Methanol

(2015) Nomaan M. Rezayee et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

(2015) Gui-Juan Cheng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Hydrogens detected by subatomic resolution protein crystallography in a [NiFe] hydrogenase

(2015) Hideaki Ogata et al.   NATURE

Computational Mechanistic Study of the Hydrogenation and Dehydrogenation Reactions Catalyzed by Cobalt Pincer Complexes

(2015) Yuanyuan Jing et al.   ORGANOMETALLICS

Reversible catalytic dehydrogenation of alcohols for energy storage

(2015) Peter J. Bonitatibus et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrogenation of carbon dioxide to methanol using a homogeneous ruthenium–Triphos catalyst: from mechanistic investigations to multiphase catalysis

(2015) Sebastian Wesselbaum et al.   Chemical Science

Hydride bridge in [NiFe]-hydrogenase observed by nuclear resonance vibrational spectroscopy

(2015) Hideaki Ogata et al.   Nature Communications

Manganese-Based Molecular Electrocatalysts for Oxidation of Hydrogen

(2015) Elliott B. Hulley et al.   ACS Catalysis

Theoretical Studies on the Mechanism of Homogeneous Catalytic Olefin Hydrogenation and Amine–Borane Dehydrogenation by a Versatile Boryl-Ligand-Based Cobalt Catalyst

(2015) Gaurab Ganguly et al.   ACS Catalysis

Liquid organic hydrogen carriers

(2015) Teng He et al.   Journal of Energy Chemistry

Heterolytic Cleavage of Hydrogen by an Iron Hydrogenase Model: An Fe-H⋅⋅⋅H-N Dihydrogen Bond Characterized by Neutron Diffraction

(2014) Tianbiao Liu et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Catalytic carbon dioxide hydrogenation to methanol: A review of recent studies

(2014) Suhas G. Jadhav et al.   CHEMICAL ENGINEERING RESEARCH & DESIGN

Bond Activation and Catalysis by Ruthenium Pincer Complexes

(2014) Chidambaram Gunanathan et al.   CHEMICAL REVIEWS

Recycling of carbon dioxide to methanol and derived products – closing the loop

(2014) Alain Goeppert et al.   CHEMICAL SOCIETY REVIEWS

Synthesis and Reactivity of Mononuclear Iron Models of [Fe]-Hydrogenase that Contain an Acylmethylpyridinol Ligand

(2014) Bowen Hu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Development of a Ruthenium/Phosphite Catalyst System for Domino Hydroformylation-Reduction of Olefins with Carbon Dioxide

(2014) Qiang Liu et al.   CHEMISTRY-A EUROPEAN JOURNAL

System with Potential Dual Modes of Metal-Ligand Cooperation: Highly Catalytically Active Pyridine-Based PNNH-Ru Pincer Complexes

(2014) Eran Fogler et al.   CHEMISTRY-A EUROPEAN JOURNAL

Ruthenium pincer complexes: Ligand design and complex synthesis

(2014) Hussein A. Younus et al.   COORDINATION CHEMISTRY REVIEWS

Mechanistic Studies of Ammonia Borane Dehydrogenation Catalyzed by Iron Pincer Complexes

(2014) Papri Bhattacharya et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Nonmetal Catalyzed Hydrogenation of Carbonyl Compounds

(2014) Daniel J. Scott et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Catalytic Hydrogenation of Carboxylic Acid Esters, Amides, and Nitriles with Homogeneous Catalysts

(2014) Svenja Werkmeister et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Several New [Fe]Hydrogenase Model Complexes with a Single Fe Center Ligated to an Acylmethyl(hydroxymethyl)pyridine or Acylmethyl(hydroxy)pyridine Ligand

(2014) Li-Cheng Song et al.   ORGANOMETALLICS

Mechanistic Study and Ligand Design for the Formation of Zinc Formate Complexes from Zinc Hydride Complexes and Carbon Dioxide

(2014) Chunhua Dong et al.   ORGANOMETALLICS

Efficient Hydrogenation of Ketones and Aldehydes Catalyzed by Well-Defined Iron(II) PNP Pincer Complexes: Evidence for an Insertion Mechanism

(2014) Nikolaus Gorgas et al.   ORGANOMETALLICS

Cobalt Complexes Containing Pendant Amines in the Second Coordination Sphere as Electrocatalysts for H2 Production

(2014) Ming Fang et al.   ORGANOMETALLICS

Catalytic Oxidation of Alcohol via Nickel Phosphine Complexes with Pendant Amines

(2014) Charles J. Weiss et al.   ACS Catalysis

Computational Mechanistic Study of Fe-Catalyzed Hydrogenation of Esters to Alcohols: Improving Catalysis by Accelerating Precatalyst Activation with a Lewis Base

(2014) Shuanglin Qu et al.   ACS Catalysis

Catalysis Chemistry of Dimethyl Ether Synthesis

(2014) Jian Sun et al.   ACS Catalysis

Reusable Homogeneous Catalytic System for Hydrogen Production from Methanol and Water

(2014) Peng Hu et al.   ACS Catalysis

Mechanistic Insights into Ruthenium-Catalyzed Production of H2 and CO2 from Methanol and Water: A DFT Study

(2014) Xinzheng Yang   ACS Catalysis

Selective Hydrogen Production from Methanol with a Defined Iron Pincer Catalyst under Mild Conditions

(2013) Elisabetta Alberico et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Replacing Phosphorus with Sulfur for the Efficient Hydrogenation of Esters

(2013) Denis Spasyuk et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Improving the Efficiency of the Hydrogenation of Carbonates and Carbon Dioxide to Methanol

(2013) Yuehui Li et al.   ChemCatChem

Hydrogen storage: beyond conventional methods

(2013) Andrew F. Dalebrook et al.   CHEMICAL COMMUNICATIONS

Base-free hydrogen generation from methanol using a bi-catalytic system

(2013) Angèle Monney et al.   CHEMICAL COMMUNICATIONS

The Many Roles of Quantum Chemical Predictions in Synthetic Organic Chemistry

(2013) Quynh Nhu N. Nguyen et al.   Chemistry-An Asian Journal

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

Mechanistic insights into iron catalyzed dehydrogenation of formic acid: β-hydride elimination vs. direct hydride transfer

(2013) Xinzheng Yang   DALTON TRANSACTIONS

Synthesis and Electrochemical Studies of Cobalt(III) Monohydride Complexes Containing Pendant Amines

(2013) Eric S. Wiedner et al.   INORGANIC CHEMISTRY

Thermochemical and Mechanistic Studies of Electrocatalytic Hydrogen Production by Cobalt Complexes Containing Pendant Amines

(2013) Eric S. Wiedner et al.   INORGANIC CHEMISTRY

Dynamic Combinatorial Chemistry in Chemical Catalysis

(2013) Paweł Dydio et al.   ISRAEL JOURNAL OF CHEMISTRY

A step closer to a methanol economy

(2013) Douglas W. Stephan   NATURE

Low-temperature aqueous-phase methanol dehydrogenation to hydrogen and carbon dioxide

(2013) Martin Nielsen et al.   NATURE

Catalysis in service of main group chemistry offers a versatile approach to p-block molecules and materials

(2013) Erin M. Leitao et al.   Nature Chemistry

A homogeneous transition metal complex for clean hydrogen production from methanol–water mixtures

(2013) Rafael E. Rodríguez-Lugo et al.   Nature Chemistry

An iron complex with pendent amines as a molecular electrocatalyst for oxidation of hydrogen

(2013) Tianbiao Liu et al.   Nature Chemistry

Hydrogenation of Dimethyl Carbonate to Methanol by trans-[Ru(H)2(PNN)(CO)] Catalysts: DFT Evidence for Ion-Pair-Mediated Metathesis Paths for C–OMe Bond Cleavage

(2013) Faraj Hasanayn et al.   ORGANOMETALLICS

A Self-Promotion Mechanism for Efficient Dehydrogenation of Ethanol Catalyzed by Pincer Ruthenium and Iron Complexes: Aliphatic versus Aromatic Ligands

(2013) Xinzheng Yang   ACS Catalysis

Catalytic CO2 Hydrogenation to Formate by a Ruthenium Pincer Complex

(2013) Chelsea A. Huff et al.   ACS Catalysis

The impact of Metal–Ligand Cooperation in Hydrogenation of Carbon Dioxide Catalyzed by Ruthenium PNP Pincer

(2013) Georgy A. Filonenko et al.   ACS Catalysis

Homogeneous hydrogenation of carbon dioxide to methanol

(2013) Yu-Nong Li et al.   Catalysis Science & Technology

Paramagnetic Titanium(III) and Zirconium(III) Metallocene Complexes as Precatalysts for the Dehydrocoupling/Dehydrogenation of Amine-Boranes

(2012) Holger Helten et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Towards a Green Process for Bulk-Scale Synthesis of Ethyl Acetate: Efficient Acceptorless Dehydrogenation of Ethanol

(2012) Martin Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hydrogenation of Carbon Dioxide to Methanol by Using a Homogeneous Ruthenium-Phosphine Catalyst

(2012) Sebastian Wesselbaum et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Boron–nitrogen–hydrogen (BNH) compounds: recent developments in hydrogen storage, applications in hydrogenation and catalysis, and new syntheses

(2012) Zhenguo Huang et al.   Energy & Environmental Science

Formic acid as a hydrogen source – recent developments and future trends

(2012) Martin Grasemann et al.   Energy & Environmental Science

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

(2012) Haixia Li et al.   INORGANIC CHEMISTRY

Acceptorless Dehydrogenative Coupling of Ethanol and Hydrogenation of Esters and Imines

(2012) Denis Spasyuk et al.   ORGANOMETALLICS

Metal Hydride and Ligand Proton Transfer Mechanism for the Hydrogenation of Dimethyl Carbonate to Methanol Catalyzed by a Pincer Ruthenium Complex

(2012) Xinzheng Yang   ACS Catalysis

Catalytic Reductive Transformations of Carboxylic and Carbonic Acid Derivatives Using Molecular Hydrogen

(2012) Pavel A. Dub et al.   ACS Catalysis

Recent developments in the homogeneous hydrogenation of carboxylic acid esters

(2012) Matthew L. Clarke   Catalysis Science & Technology

Efficient Hydrogenation of Ketones Catalyzed by an Iron Pincer Complex

(2011) Robert Langer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Low-Pressure Hydrogenation of Carbon Dioxide Catalyzed by an Iron Pincer Complex Exhibiting Noble Metal Activity

(2011) Robert Langer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Efficient Hydrogen Production from Alcohols under Mild Reaction Conditions

(2011) Martin Nielsen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Recent advances in catalytic hydrogenation of carbon dioxide

(2011) Wei Wang et al.   CHEMICAL SOCIETY REVIEWS

Molecular Electrocatalysts for the Oxidation of Hydrogen and the Production of Hydrogen - The Role of Pendant Amines as Proton Relays

(2011) Daniel L. DuBois et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Unexpected Direct Reduction Mechanism for Hydrogenation of Ketones Catalyzed by Iron PNP Pincer Complexes

(2011) Xinzheng Yang   INORGANIC CHEMISTRY

Experimental Investigations of a Partial Ru–O Bond during the Metal–Ligand Bifunctional Addition in Noyori-Type Enantioselective Ketone Hydrogenation

(2011) Satoshi Takebayashi et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A Robust, Air-Stable, Reusable Ruthenium Catalyst for Dehydrogenation of Ammonia Borane

(2011) Brian L. Conley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cascade Catalysis for the Homogeneous Hydrogenation of CO2to Methanol

(2011) Chelsea A. Huff et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A bridge from CO2 to methanol

(2011) Pierre H. Dixneuf   Nature Chemistry

Efficient hydrogenation of organic carbonates, carbamates and formates indicates alternative routes to methanol based on CO2 and CO

(2011) Ekambaram Balaraman et al.   Nature Chemistry

Ironing Out Hydrogen Storage

(2011) S. Ott   SCIENCE

Efficient Dehydrogenation of Formic Acid Using an Iron Catalyst

(2011) A. Boddien et al.   SCIENCE

Hydrogenation of Carbon Dioxide Catalyzed by PNP Pincer Iridium, Iron, and Cobalt Complexes: A Computational Design of Base Metal Catalysts

(2011) Xinzheng Yang   ACS Catalysis

Preparation of a Dihydrogen Complex of Cobalt

(2010) Travis J. Hebden et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dehydrogenation of ammonia-borane by Shvo's catalyst

(2010) Brian L. Conley et al.   CHEMICAL COMMUNICATIONS

Ammonia-Borane and Related Compounds as Dihydrogen Sources

(2010) Anne Staubitz et al.   CHEMICAL REVIEWS

Liquid-Phase Chemical Hydrogen Storage: Catalytic Hydrogen Generation under Ambient Conditions

(2010) Hai-Long Jiang  et al.   ChemSusChem

Iridium catalyzed hydrogenation of CO2 under basic conditions—Mechanistic insight from theory☆

(2010) Mårten S.G. Ahlquist   JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

(2010) J. B. Siegel et al.   SCIENCE

Hydrogen generation from formic acid and alcohols using homogeneous catalysts

(2009) Tarn C. Johnson et al.   CHEMICAL SOCIETY REVIEWS

The crystal structure of C176A mutated [Fe]-hydrogenase suggests an acyl-iron ligation in the active site iron complex

(2009) Takeshi Hiromoto et al.   FEBS LETTERS

Density functional theory study of the mechanism for Ni(NHC)2 catalyzed dehydrogenation of ammonia–borane for chemical hydrogen storage

(2009) Xinzheng Yang et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Catalytic Hydrogenation of Carbon Dioxide Using Ir(III)−Pincer Complexes

(2009) Ryo Tanaka et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Monoiron Hydrogenase Catalysis: Hydrogen Activation with the Formation of a Dihydrogen, Fe−Hδ−···Hδ+−O, Bond and Methenyl-H4MPT+Triggered Hydride Transfer

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

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Iridium-Catalyzed Dehydrocoupling of Primary Amine-Borane Adducts: A Route to High Molecular Weight Polyaminoboranes, Boron-Nitrogen Analogues of Polyolefins

(2008) Anne Staubitz et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Stereospecific and Reversible CO Binding at Iron Pincer Complexes

(2008) David Benito-Garagorri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Controlled Generation of Hydrogen from Formic Acid Amine Adducts at Room Temperature and Application in H2/O2Fuel Cells

(2008) Björn Loges et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

A Viable Hydrogen-Storage System Based On Selective Formic Acid Decomposition with a Ruthenium Catalyst

(2008) Céline Fellay et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

B–N compounds for chemical hydrogenstorage

(2008) Charles W. Hamilton et al.   CHEMICAL SOCIETY REVIEWS

The Catalytic Dehydrogenation of Ammonia-Borane Involving an Unexpected Hydrogen Transfer to Ligated Carbene and Subsequent Carbon−Hydrogen Activation

(2008) Xinzheng Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Trigger Mechanism for the Catalytic Hydrogen Activation by Monoiron (Iron−Sulfur Cluster-Free) Hydrogenase

(2008) Xinzheng Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Crystal Structure of [Fe]-Hydrogenase Reveals the Geometry of the Active Site

(2008) S. Shima et al.   SCIENCE