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Theoretical Study of Ruthenium-Catalyzed Hydrogenation of Carbon Dioxide into Formic Acid. Reaction Mechanism Involving a New Type of σ-Bond Metathesis

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Carbon Dioxide as a Raw Material: The Synthesis of Formic Acid and Its Derivatives from CO2

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Reactions of transition metal dihydrogen complexes

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The coordination chemistry of carbon dioxide and its relevance for catalysis: a critical survey

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Density-functional theory of atoms and molecules

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Gaussian Basis Sets for Molecular Calculations

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Reactions of hydrido complexes of ruthenium and rhodium with carbon dioxide involving reversible insertion

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Insertion of carbon dioxide into a rhodium(III)–hydride bond: a theoretical study †

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Complexation of an amide to iridium via an iminol tautomer and evidence Ir–H ⋯ H–O hydrogen bond

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CATALYTIC FIXATION OF CARBON DIOXIDE TO FORMIC ACID BY TRANSITION-METAL COMPLEXES UNDER MILD CONDITIONS

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inferred← citeshttps://doi.org/10.1021/om010874+openalex-snapshot

Deprotonation of Organic Compounds Bearing Acid Protons Promoted by Metal Amido Complexes with Chiral Diamine Ligands Leading to New Organometallic Compounds

inferred← citeshttps://doi.org/10.1021/om060307sopenalex-snapshot

Ruthenium(II)-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid. Theoretical Study of Significant Acceleration by Water Molecules

inferred← citeshttps://doi.org/10.1021/om060797oopenalex-snapshot

Carbon Dioxide Reduction by Pincer Rhodium η2-Dihydrogen Complexes: Hydrogen-Binding Modes and Mechanistic Studies by Density Functional Theory Calculations

inferred← citeshttps://doi.org/10.1021/om200677yopenalex-snapshot

Participation of Carbonyl Oxygen in Carbon–Carboxylate Bond-Forming Reductive Elimination from Palladium

inferred← citeshttps://doi.org/10.1021/om2007584openalex-snapshot

DFT Studies on Reactions of CO2 with Niobium and Vanadium Nitride Complexes

inferred← citeshttps://doi.org/10.1021/om500278aopenalex-snapshot

Reaction of Dinuclear Rhodium 4,5-Diazafluorenyl-9-Carboxylate Complexes with H2 and CO2

inferred← citeshttps://doi.org/10.1021/om700592wopenalex-snapshot

Production of Acrylic Acid through Nickel-Mediated Coupling of Ethylene and Carbon Dioxide—A DFT Study

inferred← citeshttps://doi.org/10.1021/om8006568openalex-snapshot

Transition State Energy Decomposition Study of Acetate-Assisted and Internal Electrophilic Substitution C−H Bond Activation by (acac-O,O) 2 Ir(X) Complexes (X = CH 3 COO, OH)

inferred← citeshttps://doi.org/10.1021/om901047eopenalex-snapshot

DFT Studies on the Carboxylation of Arylboronate Esters with CO2 Catalyzed by Copper(I) Complexes

inferred← citeshttps://doi.org/10.1039/b306111fopenalex-snapshot

Facile C(sp 2 )/O 2 CR bond cleavage by Ru or Os

inferred← citeshttps://doi.org/10.1039/b904967copenalex-snapshot

Mechanisms of C–H bond activation: rich synergy between computation and experiment

inferred← citeshttps://doi.org/10.1039/c1cs15008aopenalex-snapshot

Recent advances in catalytic hydrogenation of carbon dioxide

inferred← citeshttps://doi.org/10.1039/c2cc34542kopenalex-snapshot

Theoretical studies of reactions of carbon dioxide mediated and catalysed by transition metal complexes

inferred← citeshttps://doi.org/10.1039/c3cy01065aopenalex-snapshot

Reduction of bicarbonate and carbonate to formate in molecular zinc complexes

inferred← citeshttps://doi.org/10.1039/c4dt00294fopenalex-snapshot

A DFT study of ruthenium pincer carboxylate complexes as potential catalysts for the direct carboxylation of arenes with CO 2 – meridional versus facial coordination

inferred← citeshttps://doi.org/10.1039/c4sc02087aopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1039/c5cy00994dopenalex-snapshot

Metallic ruthenium nanoparticles for hydrogenation of supercritical carbon dioxide

inferred← citeshttps://doi.org/10.1039/c5cy01276gopenalex-snapshot

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

inferred← citeshttps://doi.org/10.1039/c5nj01740hopenalex-snapshot

Mechanistic studies on the pH-controllable interconversion between hydrogen and formic acid in water: DFT insights

inferred← citeshttps://doi.org/10.1039/c6dt02897gopenalex-snapshot

A comparative study on the CO 2 hydrogenation catalyzed by Ru dihydride complexes: (PMe 3 ) 4 RuH 2 and (Me 2 PCH 2 CH 2 PMe 2 ) 2 RuH 2

inferred← citeshttps://doi.org/10.1039/c7cy02012kopenalex-snapshot

DFT study of CO 2 hydrogenation catalyzed by a cobalt-based system: an unexpected formate anion-assisted deprotonation mechanism

inferred← citeshttps://doi.org/10.1039/c7dt04447jopenalex-snapshot

A theoretical study on the mechanism of hydrogenation of carboxylic acids catalyzed by the Saito catalyst

inferred← citeshttps://doi.org/10.1039/c8cs00356dopenalex-snapshot

Surface organometallic chemistry in heterogeneous catalysis

inferred← citeshttps://doi.org/10.1039/c9cc00916gopenalex-snapshot

Light-driven catalytic hydrogenation of carbon dioxide at low-pressure by a trinuclear iridium polyhydride complex

inferred← citeshttps://doi.org/10.1039/c9cp00133fopenalex-snapshot

Unambiguous hydrogenation of CO 2 by coinage-metal hydride anions: an intuitive idea based on in silico experiments

inferred← citeshttps://doi.org/10.1039/c9cp03288fopenalex-snapshot

Structural inhomogeneity as a factor promoting the homogenous catalysis of CO 2 hydrogenation by (PMe 3 ) 4 RuH 2

inferred← citeshttps://doi.org/10.1039/c9dt04662copenalex-snapshot

A highly active copper catalyst for the hydrogenation of carbon dioxide to formate under ambient conditions

inferred← citeshttps://doi.org/10.1039/d0cy02064hopenalex-snapshot

Unraveling the catalytically preferential pathway between the direct and indirect hydrogenation of CO 2 to CH 3 OH using N-heterocyclic carbene-based Mn (i) catalysts: a theoretical approach

inferred← citeshttps://doi.org/10.1039/d0sc02942dopenalex-snapshot

Ruthenium-catalyzed hydrogenation of CO 2 as a route to methyl esters for use as biofuels or fine chemicals

inferred← citeshttps://doi.org/10.1039/d5nj01727kopenalex-snapshot

A tetranuclear thiocyanato-bridged copper( i ) catalyst for the hydrogenation of carbon dioxide to formate under mild conditions

inferred← citeshttps://doi.org/10.1088/1742-6596/2168/1/012024openalex-snapshot

Study on the Highly Efficient Reduction of CO2 to Formate Using Zinc under Mild Hydrothermal Conditions

inferred← citeshttps://doi.org/10.1139/cjc-79-5-6-719openalex-snapshot

Hydrogenation of carbon dioxide catalyzed by ruthenium trimethylphosphine complexes Effect of gas pressure and additives on rate in the liquid phase

inferred← citeshttps://doi.org/10.1142/s0219633613300012openalex-snapshot

FORMIC ACID DEHYDROGENATION ON SURFACES — A REVIEW OF COMPUTATIONAL ASPECT

inferred← citeshttps://doi.org/10.1155/2018/2379141openalex-snapshot

Biomimetic Approach to CO2 Reduction

inferred← citeshttps://doi.org/10.1246/bcsj.20110128openalex-snapshot

Catalytic Hydrogenation of Carbon Dioxide with a Highly Active Hydride on Ir(III)–Pincer Complex: Mechanism for CO2 Insertion and Nature of Metal–Hydride Bond

inferred← citeshttps://doi.org/10.1246/bcsj.20150119openalex-snapshot

Theoretical and Computational Study of a Complex System Consisting of Transition Metal Element(s): How to Understand and Predict Its Geometry, Bonding Nature, Molecular Property, and Reaction Behavior

inferred← citeshttps://doi.org/10.1246/bcsj.20160084openalex-snapshot

Theoretical Study of the Mechanism for Direct Addition of Hydride to CO2 on Ruthenium Complexes: Nature of Ru–H Bond and Effect of Hydrogen Bonding

inferred← citeshttps://doi.org/10.1515/pesd-2016-0022openalex-snapshot

Carbon Sequestration: Hydrogenation of CO2 to Formic Acid

inferred← citeshttps://doi.org/10.1515/revce-2021-0036openalex-snapshot

Recent progress in homogeneous hydrogenation of carbon dioxide to methanol

inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-dr9bropenalex-snapshot

Mechanistic Insights into Formic Acid Dehydrogenation and Carbon dioxide Amidation Using Electrophilic Ru(II)-Complexes

inferred← citeshttps://doi.org/10.26434/chemrxiv-2021-dr9br-v2openalex-snapshot

Mechanistic Insights into Formic Acid Dehydrogenation and Carbon dioxide Amidation Using Electrophilic Ru(II)-Complexes

inferred← citeshttps://doi.org/10.3233/mgc-150175openalex-snapshot

A theoretical study on the dihydrogen bonding interactions in various MgH2 and BeH2 complexes

inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-dr9bropenalex-snapshot

Mechanistic Insights into Formic Acid Dehydrogenation and Carbon dioxide Amidation Using Electrophilic Ru(II)-Complexes

inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-dr9br-v2openalex-snapshot

Mechanistic Insights into Formic Acid Dehydrogenation and Carbon dioxide Amidation Using Electrophilic Ru(II)-Complexes

inferred← citeshttps://doi.org/10.3390/catal7010005openalex-snapshot

Reaction Mechanisms of CO2 Reduction to Formaldehyde Catalyzed by Hourglass Ru, Fe, and Os Complexes: A Density Functional Theory Study

inferred← citeshttps://doi.org/10.5012/bkcs.2003.24.6.829openalex-snapshot

Theoretical Study of C-H σ-Bond Activation and Related Reactions

inferred← citeshttps://doi.org/10.70675/10b38753z59edz4370za59dz54c7142dfa7aopenalex-snapshot

Synthesis of ruthenium complexes having one or more N-heterocyclic carbene ligands supported on hybrid mesostructured silicas and their use in the hydrogenation of carbon dioxide

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