Cp* non-innocence and the implications of (η4-Cp*H)Rh intermediates in the hydrogenation of CO2, NAD+, amino-borane, and the Cp* framework – a computational study

Mechanistic Insight into Rh-Catalyzed C(sp2)–O Bond Cleavage Applied to Cross-Coupling Reaction of Benzofurans with Aryl Grignard Reagents

(2022) Takanori Iwasaki et al.   ACS Catalysis

Best‐Practice DFT Protocols for Basic Molecular Computational Chemistry**

(2022) Markus Bursch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Distinct Mechanisms and Hydricities of Cp*Ir-Based CO2 Hydrogenation Catalysts in Basic Water

(2021) A. Nijamudheen et al.   ACS Catalysis

CO2 Hydrogenation and Formic Acid Dehydrogenation Using Ir Catalysts with Amide-Based Ligands

(2020) Ryoichi Kanega et al.   ORGANOMETALLICS

From Carbodiimides to Carbon Dioxide: Quantification of the Electrophilic Reactivities of Heteroallenes

(2020) Zhen Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A new mechanism of metal-ligand cooperative catalysis in transfer hydrogenation of ketones

(2020) Ivan Demianets et al.   POLYHEDRON

Generating Potent C–H PCET Donors: Ligand-Induced Fe-to-Ring Proton Migration from a Cp*FeIII–H Complex Demonstrates a Promising Strategy

(2020) Dirk J. Schild et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cp* Noninnocence Leads to a Remarkably Weak C–H Bond via Metallocene Protonation

(2019) Matthew J. Chalkley et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Efficient optimization of natural resonance theory weightings and bond orders by gram‐based convex programming

(2019) Eric D. Glendening et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ambient-pressure hydrogenation of ketones and aldehydes by a metal-ligand bifunctional catalyst [Cp*Ir(2,2′-bpyO)(H2O)] without using base

(2019) Rongzhou Wang et al.   TETRAHEDRON

Snapshots of a Migrating H-Atom: Characterization of a Reactive Iron(III) Indenide Hydride and its Nearly Isoenergetic Ring-Protonated Iron(I) Isomer

(2019) Marcus W. Drover et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Mechanistic insights into the iridium catalysed hydrogenation of ethyl acetate to ethanol: a DFT study

(2018) Xiuli Yan et al.   DALTON TRANSACTIONS

Dehydrogenation of Dimethylamine–Borane Catalyzed by Half-Sandwich Ir and Rh Complexes: Mechanism and the Role of Cp* Noninnocence

(2018) Shrinwantu Pal et al.   ORGANOMETALLICS

Ring Slippage and Dissociation of Pentamethylcyclopentadienyl Ligand in an (η5-Cp*)Ir Complex with a κ3-O,C,O Tridentate Calix[4]arene Ligand under Mild Conditions

(2018) Takuya Kuwabara et al.   ORGANOMETALLICS

Rh(CAAC)-Catalyzed Arene Hydrogenation: Evidence for Nanocatalysis and Sterically Controlled Site-Selective Hydrogenation

(2018) Ba L. Tran et al.   ACS Catalysis

Rh nanoparticles from thiolate dimers: selective and reusable hydrogenation catalysts in ionic liquids

(2018) A. Serrano-Maldonado et al.   Catalysis Science & Technology

Versatile Rh- and Ir-Based Catalysts for CO2 Hydrogenation, Formic Acid Dehydrogenation, and Transfer Hydrogenation of Quinolines

(2018) Jairo Fidalgo et al.   INORGANIC CHEMISTRY

Chemical and Electrochemical Properties of [Cp*Rh] Complexes Supported by a Hybrid Phosphine-Imine Ligand

(2018) Julie A. Hopkins et al.   ORGANOMETALLICS

Structural and Electrochemical Consequences of [Cp*] Ligand Protonation

(2017) Yun Peng et al.   INORGANIC CHEMISTRY

Role of Ligand Protonation in Dihydrogen Evolution from a Pentamethylcyclopentadienyl Rhodium Catalyst

(2017) Samantha I. Johnson et al.   INORGANIC CHEMISTRY

Synthesis, characterization, and reactivity of Cp*Rh(III) complexes having functional N,O chelate ligands

(2017) Lloyd Munjanja et al.   JOURNAL OF ORGANOMETALLIC CHEMISTRY

Detection of an Iridium–Dihydrogen Complex: A Proposed Intermediate in Ionic Hydrogenation

(2017) Jonathan M. Goldberg et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cp*Ir-Catalyzed Acceptorless Dehydrogenation of Carbon–Carbon Single Bonds

(2017) Hideaki Ando et al.   ORGANOMETALLICS

Recent progress for reversible homogeneous catalytic hydrogen storage in formic acid and in methanol

(2017) Naoya Onishi et al.   COORDINATION CHEMISTRY REVIEWS

Catalytic dehydrocoupling of amine-boranes and amines into diaminoboranes: isolation of a Pt(ii), Shimoi-type, η1-BH complex

(2016) Marta Roselló-Merino et al.   CHEMICAL COMMUNICATIONS

Cyclopentadiene-mediated hydride transfer from rhodium complexes

(2016) C. L. Pitman et al.   CHEMICAL COMMUNICATIONS

Thermodynamic Hydricity of Transition Metal Hydrides

(2016) Eric S. Wiedner et al.   CHEMICAL REVIEWS

Ammonia–Borane and Amine–Borane Dehydrogenation Mediated by Complex Metal Hydrides

(2016) Andrea Rossin et al.   CHEMICAL REVIEWS

Aqueous Hydricity of Late Metal Catalysts as a Continuum Tuned by Ligands and the Medium

(2016) Catherine L. Pitman et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Proton–hydride tautomerism in hydrogen evolution catalysis

(2016) Luis M. Aguirre Quintana et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Base-Free Iridium-Catalyzed Hydrogenation of Esters and Lactones

(2016) Timothy P. Brewster et al.   ACS Catalysis

Efficient Cp*Ir Catalysts with Imidazoline Ligands for CO2Hydrogenation

(2015) Shaoan Xu et al.   EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

A Case Study of the Mechanism of Alcohol-Mediated Morita Baylis–Hillman Reactions. The Importance of Experimental Observations

(2015) R. Erik Plata et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale

(2015) Nathalia F. Carvalho et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly efficient hydrogenation of carbon dioxide to formate catalyzed by iridium(iii) complexes of imine–diphosphine ligands

(2015) Chong Liu et al.   Chemical Science

Generation of aminoborane monomers RR′NBH2from amine–boronium cations [RR′NH–BH2L]+: metal catalyst-free formation of polyaminoboranes at ambient temperature

(2014) Owen J. Metters et al.   CHEMICAL COMMUNICATIONS

Hydrogenation of Carbon Dioxide Using Half-Sandwich Cobalt, Rhodium, and Iridium Complexes: DFT Study on the Mechanism and Metal Effect

(2014) Cheng Hou et al.   ACS Catalysis

Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

(2013) Josefredo R. Pliego et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Hydrogenation of Carboxylic Acids Catalyzed by Half-Sandwich Complexes of Iridium and Rhodium

(2013) Timothy P. Brewster et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Dehydrocoupling Reactions of Dimethylamine-Borane by Pt(II) Complexes: A New Mechanism Involving Deprotonation of Boronium Cations

(2013) Marta Roselló-Merino et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Assessing the Accuracy of M06-L Organometallic Thermochemistry

(2013) Dmitry G. Gusev   ORGANOMETALLICS

Mechanistic Insight through Factors Controlling Effective Hydrogenation of CO2 Catalyzed by Bioinspired Proton-Responsive Iridium(III) Complexes

(2013) Wan-Hui Wang et al.   ACS Catalysis

A Recyclable Nanoparticle-Supported Rhodium Catalyst for Hydrogenation Reactions

(2010) Maria Michela Dell’Anna et al.   MOLECULES

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

Efficient Catalytic Decomposition of Formic Acid for the Selective Generation of H2and H/D Exchange with a Water-Soluble Rhodium Complex in Aqueous Solution

(2008) Shunichi Fukuzumi et al.   ChemSusChem