Lista de obras - Jorge J. Carbó - Dominio Público Uruguay

9-Cobalt(II)-Containing 27-Tungsto-3-germanate(IV): Synthesis, Structure, Computational Modeling, and Heterogeneous Water Oxidation Catalysis

scientific article published on 14 August 2019

A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity

scientific article published on 26 August 2019

A clear-cut example of selective Bpin-Bdan activation and precise Bdan transfer on boron conjugate addition

artículo científico publicado en 2014

A fast metal–metal bonded water oxidation catalyst

Addition of Terminal Alkynes to a Molecular Titanium–Zinc Nitride

article

Aerobic carbon-carbon bond cleavage of alkenes to aldehydes catalyzed by first-row transition-metal-substituted polyoxometalates in the presence of nitrogen dioxide

artículo científico publicado en 2014

Alkaline earth guests in polyoxopalladate chemistry: from nanocube to nanostar via an open-shell structure

artículo científico publicado en 2014

Alkene Epoxidation Catalyzed by Ti-Containing Polyoxometalates: Unprecedented β-Oxygen Transfer Mechanism

artículo científico publicado en 2016

Alkene oxidation by Ti-containing polyoxometalates. Unambiguous characterization of the role of the protonation state

artículo científico publicado en 2012

Ammonia Activation by μ3-Alkylidyne Fragments Supported on a Titanium Molecular Oxide Model

scientific article published on 27 May 2011

Arene C(sp(2))-H Metalation at Ni(II) Modeled with a Reactive PONCPh Ligand.

artículo científico publicado en 2016

Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates

artículo científico publicado en 2017

Boron‐Copper 1,3‐Rearrangement: the New Concept Behind the Boryl Migration from C(sp<sup>2</sup>) in Alkenyl Boranes to C(sp<sup>3</sup>)

scientific article published in 2023

Carbon-nitrogen bond construction and carbon-oxygen double bond cleavage on a molecular titanium oxonitride: a combined experimental and computational study.

artículo científico publicado en 2015

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

Catalytic non-conventional trans-hydroboration: a theoretical and experimental perspective

scientific article published on 30 December 2011

Cobalt polyoxometalates as heterogeneous water oxidation catalysts.

artículo científico publicado en 2013

Consecutive borylcupration/C-C coupling of γ-alkenyl aldehydes towards diastereoselective 2-(borylmethyl)cycloalkanols

scientific article published on 29 April 2020

Construction of titanasiloxanes by incorporation of silanols to the metal oxide model [(Ti(eta 5-C5Me5)(mu-O))3(mu3-CR)]: DFT elucidation of the reaction mechanism

artículo científico publicado en 2008

Correction: Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism.

artículo científico publicado en 2015

Current trends in the computational modelling of polyoxometalates

Disclosing the structure/activity correlation in trivalent boron-containing compounds: a tendency map

scientific article published on 30 August 2012

Discovering the chemical reactivity of the molecular oxonitride [{Ti(η5-C5Me5)(μ-O)}3(μ3-N)]

Discrete Silver(I)-Palladium(II)-Oxo Nanoclusters, {Ag4 Pd13 } and {Ag5 Pd15 }, and the Role of Metal-Metal Bonding Induced by Cation Confinement

artículo científico publicado en 2016

Epoxidation of Alkenes with H2O2 Catalyzed by Dititanium-Containing 19-Tungstodiarsenate(III): Experimental and Theoretical Studies

Facile Synthesis of Alkynyl− and Vinylidene−Niobocene Complexes. Unexpected η1-Vinylidene−η2-Alkyne Isomerization

artículo científico publicado en 2000

First X-ray characterization and theoretical study of pi-alkyne, alkynyl-hydride, and vinylidene isomers for the same transition metal fragment [Cp*Ru(PEt3)2]+

artículo científico publicado en 2003

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13)

artículo científico publicado en 2019

Influence of polyoxometalate ligands on the nature of high-valent transition metal nitrido species. A theoretical analysis of experimentally known and unprecedented compounds

artículo científico publicado en 2008

Influence of the Nature of the Ligand on Dirhodium(II) Carbene Species: A Theoretical Analysis

artículo científico publicado en 2008

Lewis base behavior of bridging nitrido ligands of titanium polynuclear complexes.

artículo científico publicado en 2009

Mechanism of thioether oxidation over di- and tetrameric ti centres: kinetic and DFT studies based on model Ti-containing polyoxometalates

artículo científico publicado en 2015

Mechanistic Insights into Alkene Epoxidation with H2O2by Ti- and other TM-Containing Polyoxometalates: Role of the Metal Nature and Coordination Environment

scientific article published on 01 June 2010

Mixed diboration of alkenes in a metal-free context

artículo científico publicado en 2015

Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported Catalyst

scientific article published in 2018

Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations

artículo científico publicado en 2013

New quantum mechanics-based three-dimensional molecular descriptors for use in QSSR approaches: application to asymmetric catalysis

scientific article published on 26 October 2007

On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions

artículo científico publicado en 2008

Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation.

artículo científico publicado en 2006

Palladium complexes of a phosphorus ylide with two stabilizing groups: synthesis, structure, and DFT study of the bonding modes

artículo científico publicado en 2006

Palladium-NHC complexes do catalyse the diboration of alkenes: mechanistic insights

scientific article published on 01 August 2007

Pd-catalysed mono- and dicarbonylation of aryl iodides: insights into the mechanism and the selectivity

artículo científico publicado en 2014

Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects

artículo científico publicado en 2021

Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound

scholarly article by Chenggang Ci et al published 30 August 2016 in ACS Catalysis

Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media.

artículo científico publicado en 2017

Polyoxopalladates Encapsulating 8-Coordinated Metal Ions, [MO8PdII12L8]n− (M = Sc3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Lu3+; L = PhAsO32–, PhPO32–, SeO32–)

scientific article published on 29 November 2012

Polyoxopalladates encapsulating yttrium and lanthanide ions, [X(III)Pd(II)12(AsPh)8O32]5- (X=Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu).

artículo científico publicado en 2010

Predicting the enantioselectivity of the copper-catalysed cyclopropanation of alkenes by using quantitative quadrant-diagram representations of the catalysts

artículo científico publicado en 2012

Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations.

artículo científico publicado en 2016

Quantifying the Donor−Acceptor Properties of Phosphine and N-Heterocyclic Carbene Ligands in Grubbs’ Catalysts Using a Modified EDA Procedure Based on Orbital Deletion

Quantitative Structure-Activity Relationships for the Nucleophilicity of Trivalent Boron Compounds.

artículo científico publicado en 2017

Real-time molecular scale observation of crystal formation

artículo científico publicado en 2016

Redox-Active Behavior of the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand

artículo científico publicado en 2013

Relevance of Protons in Heterolytic Activation of H2O2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates

Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl Complexes

Self-assembly study of nanometric spheres from polyoxometalate-phenylalanine hybrids, an experimental and theoretical approach

artículo científico publicado en 2018

Size and charge effect of guest cations in the formation of polyoxopalladates: a theoretical and experimental study.

artículo científico publicado en 2017

Strong 1,4-P-O intramolecular interactions as a source of conformational preferences in alpha-stabilized phosphorus ylides

scientific article published on 01 September 2001

Structure, properties and reactivity of polyoxometalates: a theoretical perspective ⬇️

artículo científico publicado el 10 de agosto de 2012

The rate-determining step in the rhodium-xantphos-catalysed hydroformylation of 1-octene.

artículo científico publicado en 2008

The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift

article

Theoretical characterization of a Ru N-Heterocyclic Carbene derivative of a polyoxometalate. Enhanced π-interaction in oxide supported TM-organic linkages

scientific article published on 15 February 2011

Theoretical studies of asymmetric hydroformylation using the Rh-(R,S)-BINAPHOS catalyst--origin of coordination preferences and stereoinduction

scientific article published on 20 December 2011

Transition-Metal-Free Allylic Borylation of 1,3-Dienes

artículo científico publicado en 2019

Transition-Metal-Free Stereoselective Borylation of Allenamides

artículo científico publicado en 2018

Trivalent boron nucleophile as a new tool in organic synthesis: reactivity and asymmetric induction

artículo científico publicado en 2012

Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate

Understanding α,β-unsaturated imine formation from amine additions to α,β-unsaturated aldehydes and ketones: an analytical and theoretical investigation

artículo científico publicado en 2014

Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study.

artículo científico publicado en 2001

Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism

artículo científico publicado en 2015

ZrIV-Monosubstituted Keggin-Type Dimeric Polyoxometalates: Synthesis, Characterization, Catalysis of H2O2-Based Oxidations, and Theoretical Study

artículo científico publicado en 2006

Lista de obras de Jorge J. Carbó

9-Cobalt(II)-Containing 27-Tungsto-3-germanate(IV): Synthesis, Structure, Computational Modeling, and Heterogeneous Water Oxidation Catalysis

A Bridging bis-Allyl Titanium Complex: Mechanistic Insights into the Electronic Structure and Reactivity

A clear-cut example of selective Bpin-Bdan activation and precise Bdan transfer on boron conjugate addition

A fast metal–metal bonded water oxidation catalyst

Addition of Terminal Alkynes to a Molecular Titanium–Zinc Nitride

Aerobic carbon-carbon bond cleavage of alkenes to aldehydes catalyzed by first-row transition-metal-substituted polyoxometalates in the presence of nitrogen dioxide

Alkaline earth guests in polyoxopalladate chemistry: from nanocube to nanostar via an open-shell structure

Alkene Epoxidation Catalyzed by Ti-Containing Polyoxometalates: Unprecedented β-Oxygen Transfer Mechanism

Alkene oxidation by Ti-containing polyoxometalates. Unambiguous characterization of the role of the protonation state

Ammonia Activation by μ3-Alkylidyne Fragments Supported on a Titanium Molecular Oxide Model

Arene C(sp(2))-H Metalation at Ni(II) Modeled with a Reactive PONCPh Ligand.

Assembly Mechanism of Zr-Containing and Other TM-Containing Polyoxometalates

Boron‐Copper 1,3‐Rearrangement: the New Concept Behind the Boryl Migration from C(sp<sup>2</sup>) in Alkenyl Boranes to C(sp<sup>3</sup>)

Carbon-nitrogen bond construction and carbon-oxygen double bond cleavage on a molecular titanium oxonitride: a combined experimental and computational study.

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

Catalytic non-conventional trans-hydroboration: a theoretical and experimental perspective

Cobalt polyoxometalates as heterogeneous water oxidation catalysts.

Consecutive borylcupration/C-C coupling of γ-alkenyl aldehydes towards diastereoselective 2-(borylmethyl)cycloalkanols

Construction of titanasiloxanes by incorporation of silanols to the metal oxide model [(Ti(eta 5-C5Me5)(mu-O))3(mu3-CR)]: DFT elucidation of the reaction mechanism

Correction: Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism.

Current trends in the computational modelling of polyoxometalates

Disclosing the structure/activity correlation in trivalent boron-containing compounds: a tendency map

Discovering the chemical reactivity of the molecular oxonitride [{Ti(η5-C5Me5)(μ-O)}3(μ3-N)]

Discrete Silver(I)-Palladium(II)-Oxo Nanoclusters, {Ag4 Pd13 } and {Ag5 Pd15 }, and the Role of Metal-Metal Bonding Induced by Cation Confinement

Epoxidation of Alkenes with H2O2 Catalyzed by Dititanium-Containing 19-Tungstodiarsenate(III): Experimental and Theoretical Studies

Facile Synthesis of Alkynyl− and Vinylidene−Niobocene Complexes. Unexpected η1-Vinylidene−η2-Alkyne Isomerization

First X-ray characterization and theoretical study of pi-alkyne, alkynyl-hydride, and vinylidene isomers for the same transition metal fragment [Cp*Ru(PEt3)2]+

How Does the Redox State of Polyoxovanadates Influence the Collective Behavior in Solution? A Case Study with [I@V18O42]q− (q = 3, 5, 7, 11, and 13)

Influence of polyoxometalate ligands on the nature of high-valent transition metal nitrido species. A theoretical analysis of experimentally known and unprecedented compounds

Influence of the Nature of the Ligand on Dirhodium(II) Carbene Species: A Theoretical Analysis

Lewis base behavior of bridging nitrido ligands of titanium polynuclear complexes.

Mechanism of thioether oxidation over di- and tetrameric ti centres: kinetic and DFT studies based on model Ti-containing polyoxometalates

Mechanistic Insights into Alkene Epoxidation with H2O2by Ti- and other TM-Containing Polyoxometalates: Role of the Metal Nature and Coordination Environment

Mixed diboration of alkenes in a metal-free context

Modeling the Oxygen Vacancy at a Molecular Vanadium(III) Silica-Supported Catalyst

Nature of Zr-monosubstituted monomeric and dimeric polyoxometalates in water solution at different pH conditions: static density functional theory calculations and dynamic simulations

New quantum mechanics-based three-dimensional molecular descriptors for use in QSSR approaches: application to asymmetric catalysis

On the Origin of Alternating Bond Distortions and the Emergence of Chirality in Polyoxometalate Anions

Origin of stereoinduction by chiral aminophosphane phosphinite ligands in enantioselective catalysis: asymmetric hydroformylation.

Palladium complexes of a phosphorus ylide with two stabilizing groups: synthesis, structure, and DFT study of the bonding modes

Palladium-NHC complexes do catalyse the diboration of alkenes: mechanistic insights

Pd-catalysed mono- and dicarbonylation of aryl iodides: insights into the mechanism and the selectivity

Peptide Hydrolysis by Metal (Oxa)cyclen Complexes: Revisiting the Mechanism and Assessing Ligand Effects

Photoreduction Mechanism of CO2 to CO Catalyzed by a Rhenium(I)–Polyoxometalate Hybrid Compound

Polyoxometalate electrocatalysts based on earth-abundant metals for efficient water oxidation in acidic media.

Polyoxopalladates Encapsulating 8-Coordinated Metal Ions, [MO8PdII12L8]n− (M = Sc3+, Mn2+, Fe3+, Co2+, Ni2+, Cu2+, Zn2+, Lu3+; L = PhAsO32–, PhPO32–, SeO32–)

Polyoxopalladates encapsulating yttrium and lanthanide ions, [X(III)Pd(II)12(AsPh)8O32]5- (X=Y, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu).

Predicting the enantioselectivity of the copper-catalysed cyclopropanation of alkenes by using quantitative quadrant-diagram representations of the catalysts

Probing Polyoxometalate-Protein Interactions Using Molecular Dynamics Simulations.

Quantifying the Donor−Acceptor Properties of Phosphine and N-Heterocyclic Carbene Ligands in Grubbs’ Catalysts Using a Modified EDA Procedure Based on Orbital Deletion

Quantitative Structure-Activity Relationships for the Nucleophilicity of Trivalent Boron Compounds.

Real-time molecular scale observation of crystal formation

Redox-Active Behavior of the [{Ti(η5-C5Me5)(μ-NH)}3(μ3-N)] Metalloligand

Relevance of Protons in Heterolytic Activation of H2O2 over Nb(V): Insights from Model Studies on Nb-Substituted Polyoxometalates

Self-Consistency versus “Best-Fit” Approaches in Understanding the Structure of Metal Nitrosyl Complexes

Self-assembly study of nanometric spheres from polyoxometalate-phenylalanine hybrids, an experimental and theoretical approach

Size and charge effect of guest cations in the formation of polyoxopalladates: a theoretical and experimental study.

Strong 1,4-P-O intramolecular interactions as a source of conformational preferences in alpha-stabilized phosphorus ylides

Structure, properties and reactivity of polyoxometalates: a theoretical perspective ⬇️

The rate-determining step in the rhodium-xantphos-catalysed hydroformylation of 1-octene.

The reaction of the unsaturated rhenium fragment {Re(η5-C5Me5)(CO)2} with 1,4-difluorobenzene. Thermal intramolecular conversion of a rhenium (difluorophenyl)(hydride) to Re(η2-C6H4F2) and a [1,4]-metallotropic shift

Theoretical characterization of a Ru N-Heterocyclic Carbene derivative of a polyoxometalate. Enhanced π-interaction in oxide supported TM-organic linkages

Theoretical studies of asymmetric hydroformylation using the Rh-(R,S)-BINAPHOS catalyst--origin of coordination preferences and stereoinduction

Transition-Metal-Free Allylic Borylation of 1,3-Dienes

Transition-Metal-Free Stereoselective Borylation of Allenamides

Trivalent boron nucleophile as a new tool in organic synthesis: reactivity and asymmetric induction

Understanding the Regioselectivity of Aromatic Hydroxylation over Divanadium-Substituted γ-Keggin Polyoxotungstate

Understanding α,β-unsaturated imine formation from amine additions to α,β-unsaturated aldehydes and ketones: an analytical and theoretical investigation

Unraveling the origin of regioselectivity in rhodium diphosphine catalyzed hydroformylation. A DFT QM/MM study.

Unsymmetrical 1,1-diborated multisubstituted sp(3)-carbons formed via a metal-free concerted-asynchronous mechanism

ZrIV-Monosubstituted Keggin-Type Dimeric Polyoxometalates: Synthesis, Characterization, Catalysis of H2O2-Based Oxidations, and Theoretical Study