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On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study

Chemistry : a European journal, 2009-02, Vol.15 (8), p.1825-1829

Privalov, Timofei

2009

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Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton‐Transfer Dynamics of the Boroalkoxide Intermediate

Chemistry : a European journal, 2017-07, Vol.23 (38), p.9098-9113

2017

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Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

The Journal of chemical physics, 2017-09, Vol.147 (9), p.094302-094302

2017

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Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

Angewandte Chemie (International ed.), 2011-01, Vol.50 (2), p.445-449

International ed. in English, 2011

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Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu3P/B(C6F5)3]

Inorganic chemistry, 2014-05, Vol.53 (9), p.4598-4609

2014

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Liberation of H2 from (o-C6H4Me)3P—H(+) + (−)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics

The Journal of chemical physics, 2017-07, Vol.147 (1), p.014303-014303

2017

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The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway

Chemistry : a European journal, 2011-07, Vol.17 (30), p.8313-8317

2011

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Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

Angewandte Chemie (International ed.), 2012-11, Vol.51 (46), p.11589-11593

International ed. in English, 2012

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A Study of the Interactions between I−/I3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

Journal of physical chemistry. C, 2009-01, Vol.113 (2), p.783-790

2009

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Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3]

The Journal of chemical physics, 2013-04, Vol.138 (15), p.154305-154305

2013

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“Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2 Uptake by Phosphanylboranes R2P=BR′2

European Journal of Inorganic Chemistry, 2009-07, Vol.2009 (19), p.2759-2764

2009

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The H 2 -Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron-Transfer and the Electric-Field Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (36), p.7202-7211

2018

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Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols

Journal of the American Chemical Society, 2005-06, Vol.127 (23), p.8499-8507

2005

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Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate

Chemistry : a European journal, 2017-07, Vol.23 (38), p.9098-9113

2017

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H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (36), p.7202-7211

2018

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Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction

Chemistry : a European journal, 2015-12, Vol.21 (49), p.17708-17720

2015

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Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium Prior to Hydrogen Transfer

Journal of the American Chemical Society, 2006-11, Vol.128 (44), p.14293-14305

2006

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Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-06, Vol.122 (23), p.5098-5106

2018

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Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study

The journal of physical chemistry. B, 2018-09, Vol.122 (38), p.8952-8962

2018

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Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-04, Vol.122 (15), p.3713-3727

2018

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Racemization of Alcohols Catalyzed by [RuCl(CO)2(η5‐pentaphenylcyclopentadienyl)]—Mechanistic Insights from Theoretical Modeling

Chemistry : a European journal, 2009-01, Vol.15 (21), p.5220-5229

2009

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Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H 2 in Lewis Basic Solvents

Chemistry : a European journal, 2017-08, Vol.23 (48), p.11489-11493

2017

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A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules

Chemistry : a European journal, 2017-01, Vol.23 (5), p.1036-1039

2017

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Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H 2 in Wet Ether: A Computational Study

The journal of physical chemistry. B, 2018-09, Vol.122 (38), p.8952-8962

2018

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The Importance of Alkali Cations in the [{RuCl2(p-cymene)}2]-Pseudo-dipeptide-Catalyzed Enantioselective Transfer Hydrogenation of Ketones

Chemistry : a European journal, 2006-04, Vol.12 (12), p.3218-3225

2006

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On the Possibility of Conversion of Alcohols to Ketones and Aldehydes by Phosphinoboranes R2PBR′R′′: A Computational Study

Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton‐Transfer Dynamics of the Boroalkoxide Intermediate

Testing the nature of reaction coordinate describing interaction of H2 with carbonyl carbon, activated by Lewis acid complexation, and the Lewis basic solvent: A Born-Oppenheimer molecular dynamics study with explicit solvent

Structural Modifications of Mononuclear Ruthenium Complexes: A Combined Experimental and Theoretical Study on the Kinetics of Ruthenium-Catalyzed Water Oxidation

Uncovering the Role of Intra- and Intermolecular Motion in Frustrated Lewis Acid/Base Chemistry: Ab Initio Molecular Dynamics Study of CO2 Binding by Phosphorus/Boron Frustrated Lewis Pair [tBu3P/B(C6F5)3]

Liberation of H2 from (o-C6H4Me)3P—H(+) + (−)H—B(p-C6F4H)3 ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics

The OO Bonding in Water Oxidation: the Electronic Structure Portrayal of a Concerted Oxygen Atom-Proton Transfer Pathway

Water Oxidation by Single-Site Ruthenium Complexes: Using Ligands as Redox and Proton Transfer Mediators

A Study of the Interactions between I−/I3 − Redox Mediators and Organometallic Sensitizing Dyes in Solar Cells

Ab initio dynamics trajectory study of the heterolytic cleavage of H2 by a Lewis acid [B(C6F5)3] and a Lewis base [P(tBu)3]

“Frustration” of Orbital Interactions in Lewis Base/Lewis Acid Adducts: A Computational Study of H2 Uptake by Phosphanylboranes R2P=BR′2

The H 2 -Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron-Transfer and the Electric-Field Models

Using Mechanistic and Computational Studies To Explain Ligand Effects in the Palladium-Catalyzed Aerobic Oxidation of Alcohols

Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H 2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate

H2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models

Ab Initio Molecular Dynamics with Explicit Solvent Reveals a Two-Step Pathway in the Frustrated Lewis Pair Reaction

Mechanistic Study of Hydrogen Transfer to Imines from a Hydroxycyclopentadienyl Ruthenium Hydride. Experimental Support for a Mechanism Involving Coordination of Imine to Ruthenium Prior to Hydrogen Transfer

Structurally Flexible Oxocarbenium/Borohydride Ion Pair: Dynamics of Hydride Transfer on the Background of Conformational Roaming

Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H2 in Wet Ether: A Computational Study

Surprisingly Flexible Oxonium/Borohydride Ion Pair Configurations

Racemization of Alcohols Catalyzed by [RuCl(CO)2(η5‐pentaphenylcyclopentadienyl)]—Mechanistic Insights from Theoretical Modeling

Computational Elucidation of a Role That Brønsted Acidification of the Lewis Acid-Bound Water Might Play in the Hydrogenation of Carbonyl Compounds with H 2 in Lewis Basic Solvents

A Prediction of Proton‐Catalyzed Hydrogenation of Ketones in Lewis Basic Solvent through Facile Splitting of Hydrogen Molecules

Water and a Borohydride/Hydronium Intermediate in the Borane-Catalyzed Hydrogenation of Carbonyl Compounds with H 2 in Wet Ether: A Computational Study

The Importance of Alkali Cations in the [{RuCl2(p-cymene)}2]-Pseudo-dipeptide-Catalyzed Enantioselective Transfer Hydrogenation of Ketones

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