Lista de obras - Per-Ola Norrby - Dominio Público Uruguay

A DFT comparison of the neutral and cationic Heck pathways

artículo científico publicado en 2011

A Predictive Tool for Electrophilic Aromatic Substitutions Using Machine Learning

artículo científico publicado en 2018

A computational study of the enantioselective addition of n-BuLi to benzaldehyde in the presence of a chiral lithium N,P amide

artículo científico publicado en 2012

A dynamic supramolecular system exhibiting substrate selectivity in the catalytic epoxidation of olefins.

artículo científico publicado en 2004

A new strategy for the improvement of photophysical properties in ruthenium(II) polypyridyl complexes. Synthesis and photophysical and electrochemical characterization of six mononuclear ruthenium(II) bisterpyridine-type complexes

artículo científico publicado en 2005

An NMR and ab initio quantum chemical study of acid-base equilibria for conformationally constrained acidic alpha-amino acids in aqueous solution.

artículo científico publicado en 2001

An experimental and theoretical study of the mechanism of stannylcupration of alpha,beta-acetylenic ketones and esters.

artículo científico publicado en 2006

Anomeric Effects in Sulfamides.

artículo científico publicado en 2016

Application of Q2MM to predictions in stereoselective synthesis

scholarly article by Anthony R Rosales et al published 24 July 2018 in Chemical Communications

Breaking Conjugation: Unusual Regioselectivity with 2-Substituted Allylic Substrates in the Tsuji-Trost Reaction.

artículo científico publicado en 2014

Chelation-controlled addition of organozincs to α-chloro aldimines

artículo científico publicado en 2012

Combined experimental and theoretical study of the mechanism and enantioselectivity of palladium- catalyzed intermolecular Heck coupling.

artículo científico publicado en 2008

Competing Pathways in O-Arylations with Diaryliodonium Salts: Mechanistic Insights

artículo científico publicado en 2017

Computational investigation of the role of fluoride in Tamao oxidations

artículo científico publicado en 2002

Computational prediction of chemical reactions: current status and outlook

artículo científico publicado en 2018

Conformational Preference of 2-(Halomethyl)- and 2-(Oxymethyl)Pyridines: Microwave Spectrum, Ab Initio, and MM3 Studies of 2-(Fluoromethyl)Pyridine

artículo científico publicado en 1996

Conformational Preferences of a Tropos Biphenyl Phosphinooxazoline–a Ligand with Wide Substrate Scope

Copper-catalyzed cross-couplings with part-per-million catalyst loadings.

artículo científico publicado en 2009

DFT investigation of the palladium-catalyzed ene-yne coupling.

artículo científico publicado en 2010

Deconvoluting the memory effect in Pd-catalyzed allylic alkylation: Effect of leaving group and added chloride.

artículo científico publicado en 2006

Degradation caused by incompatibility between sodium stearyl fumarate (PRUV) and AZD7986 in the drug product

scientific article published on 22 May 2018

Design and synthesis of a new type of ferrocene-based planar chiral DMAP analogues. A new catalyst system for asymmetric nucleophilic catalysis.

artículo científico publicado en 2005

Designing flexible low-viscous sieving media for capillary electrophoresis analysis of ribonucleic acids

artículo científico publicado en 2018

Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

artículo científico publicado en 2008

Direct determination of absolute configuration of methyl-substituted phenyloxiranes: combined experimental and theoretical approach

artículo científico publicado en 2006

Dispersion and Back‐Donation Gives Tetracoordinate [Pd(PPh3)4] ⬇️

artículo científico publicado el 13 de octubre de 2011

Divergence en route to nonclassical annonaceous acetogenins. Synthesis of pyranicin and pyragonicin.

artículo científico publicado en 2006

Enantioconvergent synthesis by sequential asymmetric Horner-Wadsworth-Emmons and palladium-catalyzed allylic substitution reactions

scientific article published on 01 October 2001

Epoxyalcohols: bioactivation and conjugation required for skin sensitization

artículo científico publicado en 2014

Experimental and quantum-mechanical investigation of the vinylsilane-iminium ion cyclization.

artículo científico publicado en 2003

Experimental and theoretical investigations of the autoxidation of geranial: a dioxolane hydroperoxide identified as a skin sensitizer

scientific article published on 26 August 2011

Fast and reversible insertion of carbon dioxide into zirconocene-alkoxide bonds. A mechanistic study.

artículo científico publicado en 2014

General Transition-State Force Field for Cytochrome P450 Hydroxylation

artículo científico publicado en 2007

Heck coupling with nonactivated alkenyl tosylates and phosphates: examples of effective 1,2-migrations of the alkenyl palladium(II) intermediates

artículo científico publicado en 2006

Improving the Q2MM method for transition state force field modeling

scientific article published on 27 November 2014

Interrogation of a dynamic multi-catalyst ensemble in asymmetric catalysis

Investigating the nature of palladium chain-walking in the enantioselective redox-relay Heck reaction of alkenyl alcohols

artículo científico publicado en 2014

Investigation of the metal binding site in methionine aminopeptidase by density functional theory.

artículo científico publicado en 2002

Iron-catalyzed coupling of aryl Grignard reagents with alkyl halides: a competitive Hammett study

artículo científico publicado en 2011

Is Excited-State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π-Electron Heterocycles?

artículo científico publicado en 2019

Kinetic Investigation of a Ligand-Accelerated Sub-mol % Copper-Catalyzed CN Cross-Coupling Reaction

scholarly article by Per-Fredrik Larsson et al published 9 November 2010 in Chemistry—A European Journal

Me2Zn-mediated addition of acetylenes to aldehydes and ketones

artículo científico publicado en 2005

Mechanism of Air Oxidation of the Fragrance Terpene Geraniol

artículo científico publicado en 2008

Mechanism, reactivity, and selectivity in palladium-catalyzed redox-relay Heck arylations of alkenyl alcohols

artículo científico publicado en 2014

Mechanisms of air oxidation of ethoxylated surfactants--computational estimations of energies and reaction behaviors

artículo científico publicado en 2008

Mechanistic Insights into the Iridium-Catalyzed Hydrogenations of α,β-Unsaturated Ketones

scholarly article by Julien Engel et al published 31 August 2016 in ChemCatChem

Mechanistic Studies of Copper-Catalyzed Alkene Aziridination

scholarly article by Peter Brandt et al published August 2000 in Journal of the American Chemical Society

Memory and dynamics in Pd-catalyzed allylic alkylation with P,N-ligands

article

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

Mild and efficient nickel-catalyzed Heck reactions with electron-rich olefins

scientific article published on 22 December 2011

Modeling the stereoselectivity of the beta-amino alcohol-promoted addition of dialkylzinc to aldehydes.

artículo científico publicado en 2003

Modulation of the reactivity, stability and substrate- and enantioselectivity of an epoxidation catalyst by noncovalent dynamic attachment of a receptor functionality--aspects on the mechanism of the Jacobsen-Katsuki epoxidation applied to a supramo

scientific article published on 19 April 2006

Molecular modeling of bifunctional chelate peptide conjugates. 1. Copper and indium parameters for the AMBER force field.

artículo científico publicado en 2001

New Insights into the Stereoselectivity of the Aryl Zinc Addition to Aldehydes

article

New efficient ligand for sub-mol % copper-catalyzed C–N cross-coupling reactions running under air ⬇️

artículo científico publicado el 9 de noviembre de 2012

New insights into the mechanism of iron-catalyzed cross-coupling reactions

artículo científico publicado en 2015

Ni-Catalyzed Alkenylation of Ketone Enolates under Mild Conditions: Catalyst Identification and Optimization

artículo científico publicado en 2015

Nonclassical Mechanism in the Cyclodehydration of Diols Catalyzed by a Bifunctional Iridium Complex

artículo científico publicado en 2019

Nonradical zinc-Barbier reaction for diastereoselective synthesis of vicinal amino alcohols

artículo científico publicado en 2005

On the Performance of Continuum Solvation Models for the Solvation Energy of Small Anions

artículo científico publicado en 2006

On the mechanism of the copper-catalyzed cyclopropanation reaction

artículo científico publicado en 2002

On the nature of the intermediates and the role of chloride ions in Pd-catalyzed allylic alkylations: added insight from density functional theory.

artículo científico publicado en 2008

On the radical nature of iron-catalyzed cross-coupling reactions

artículo científico publicado en 2015

On the use of real-world datasets for reaction yield prediction

artículo científico publicado en 2023

Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study

artículo científico publicado en 2007

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

artículo científico publicado en 2020

Palladium(0) alkyne complexes as active species: a DFT investigation

artículo científico publicado en 2005

Palladium-catalyzed alkenylation of ketone enolates under mild conditions

artículo científico publicado en 2014

Palladium-catalyzed allylic sulfinylation and the Mislow-Braverman-Evans rearrangement

artículo científico publicado en 2011

Pd- η3 -C6H9 complexes of the Trost modular ligand: high nuclearity columnar aggregation controlled by concentration, solvent and counterion.

artículo científico publicado en 2015

Phenyl versus ethyl transfer in the addition of organozinc reagents to aldehydes: a theoretical study

artículo científico publicado en 2003

Prediction of Stereochemistry using Q2MM.

artículo científico publicado en 2016

Prediction of enantioselectivity in rhodium catalyzed hydrogenations

artículo científico publicado en 2009

Probing competitive enantioselective approach vectors operating in the Jacobsen-Katsuki epoxidation: a kinetic study of methyl-substituted styrenes.

artículo científico publicado en 2005

Pyranoside Phosphite–Oxazoline Ligands for the Highly Versatile and Enantioselective Ir-Catalyzed Hydrogenation of Minimally Functionalized Olefins. A Combined Theoretical and Experimental Study

scientific article published on 04 August 2011

Quantum chemical calculations on the Peterson olefination with alpha-silyl ester enolates

artículo científico publicado en 2002

Regioselectivity in lithiation of 1-methylpyrazole: experimental, density functional theory and multinuclear NMR study

scientific article published on 03 February 2006

Relative Strength of Common Directing Groups in Palladium-Catalyzed Aromatic C-H Activation

scientific article published on 27 September 2019

Role of the base in Buchwald-Hartwig amination

artículo científico publicado en 2014

S-adenosylmethionine conformations in solution and in protein complexes: conformational influences of the sulfonium group.

artículo científico publicado en 2002

Single-Flask Multicomponent Palladium-Catalyzed α,γ-Coupling of Ketone Enolates: Facile Preparation of Complex Carbon Scaffolds

artículo científico publicado en 2015

Stereoselectivity in (Acyloxy)borane-Catalyzed Mukaiyama Aldol Reactions

artículo científico publicado en 2016

Stereoselectivity in Asymmetric Catalysis: The Case of Ruthenium-Catalyzed Ketone Hydrogenation

artículo científico publicado en 2014

Steric influence on the excited-state lifetimes of ruthenium complexes with bipyridyl-alkanylene-pyridyl ligands

artículo científico publicado en 2008

Structure investigation of TiIV-BODOLates involved in the catalytic asymmetric reduction of ketones using catecholborane.

artículo científico publicado en 2004

Structure-based rationale for selectivity in the asymmetric allylic alkylation of cycloalkenyl esters employing the Trost 'Standard Ligand' (TSL): isolation, analysis and alkylation of the monomeric form of the cationic eta(3)-cyclohexenyl complex [

artículo científico publicado en 2009

Surprisingly mild "enolate-counterion-free"pd(0)-catalyzed intramolecular allylic alkylations

scientific article published on 01 March 2005

The mechanism for the rhodium-catalyzed decarbonylation of aldehydes: a combined experimental and theoretical study

artículo científico publicado en 2008

The mechanism of the phosphine-free palladium-catalyzed hydroarylation of alkynes

artículo científico publicado en 2006

Theoretical Evidence for Low-Ligated Palladium(0): [Pd−L] as the Active Species in Oxidative Addition Reactions

artículo científico publicado en 2006

Theoretical and Experimental Optimization of a New Amino Phosphite Ligand Library for Asymmetric Palladium-Catalyzed Allylic Substitution

Timing Is Critical: Effect of Spin Changes on the Diastereoselectivity in Mn(salen)-Catalyzed Epoxidation

scientific article published in 1999

Transition State Force Field for the Asymmetric Redox Relay Heck Reaction

scientific article published on 05 April 2020

Transition-State Docking of Flunitrazepam and Progesterone in Cytochrome P450.

artículo científico publicado en 2008

Transmetallation Versus β‐Hydride Elimination: The Role of 1,4‐Benzoquinone in Chelation‐Controlled Arylation Reactions with Arylboronic Acids ⬇️

artículo científico publicado el 28 de febrero de 2012

Unprecedented migration of N-alkoxycarbonyl groups in protected pyroglutaminol

artículo científico publicado en 2001

Updating the asymmetric osmium-catalyzed dihydroxylation (AD) mnemonic: Q2MM modeling and new kinetic measurements

scientific article published on 01 May 2003

tBu or not tBu?

artículo científico publicado en 2012

α-Arylation by Rearrangement: On the Reaction of Enolates with Diaryliodonium Salts

artículo científico publicado en 2010

γ- and δ-Lactams through Palladium-Catalyzed Intramolecular Allylic Alkylation: Enantioselective Synthesis, NMR Investigation, and DFT Rationalization

scientific article published on 03 February 2011

Lista de obras de Per-Ola Norrby

A DFT comparison of the neutral and cationic Heck pathways

A Predictive Tool for Electrophilic Aromatic Substitutions Using Machine Learning

A computational study of the enantioselective addition of n-BuLi to benzaldehyde in the presence of a chiral lithium N,P amide

A dynamic supramolecular system exhibiting substrate selectivity in the catalytic epoxidation of olefins.

A new strategy for the improvement of photophysical properties in ruthenium(II) polypyridyl complexes. Synthesis and photophysical and electrochemical characterization of six mononuclear ruthenium(II) bisterpyridine-type complexes

An NMR and ab initio quantum chemical study of acid-base equilibria for conformationally constrained acidic alpha-amino acids in aqueous solution.

An experimental and theoretical study of the mechanism of stannylcupration of alpha,beta-acetylenic ketones and esters.

Anomeric Effects in Sulfamides.

Application of Q2MM to predictions in stereoselective synthesis

Breaking Conjugation: Unusual Regioselectivity with 2-Substituted Allylic Substrates in the Tsuji-Trost Reaction.

Chelation-controlled addition of organozincs to α-chloro aldimines

Combined experimental and theoretical study of the mechanism and enantioselectivity of palladium- catalyzed intermolecular Heck coupling.

Competing Pathways in O-Arylations with Diaryliodonium Salts: Mechanistic Insights

Computational investigation of the role of fluoride in Tamao oxidations

Computational prediction of chemical reactions: current status and outlook

Conformational Preference of 2-(Halomethyl)- and 2-(Oxymethyl)Pyridines: Microwave Spectrum, Ab Initio, and MM3 Studies of 2-(Fluoromethyl)Pyridine

Conformational Preferences of a Tropos Biphenyl Phosphinooxazoline–a Ligand with Wide Substrate Scope

Copper-catalyzed cross-couplings with part-per-million catalyst loadings.

DFT investigation of the palladium-catalyzed ene-yne coupling.

Deconvoluting the memory effect in Pd-catalyzed allylic alkylation: Effect of leaving group and added chloride.

Degradation caused by incompatibility between sodium stearyl fumarate (PRUV) and AZD7986 in the drug product

Design and synthesis of a new type of ferrocene-based planar chiral DMAP analogues. A new catalyst system for asymmetric nucleophilic catalysis.

Designing flexible low-viscous sieving media for capillary electrophoresis analysis of ribonucleic acids

Development of a Q2MM Force Field for the Asymmetric Rhodium Catalyzed Hydrogenation of Enamides

Direct determination of absolute configuration of methyl-substituted phenyloxiranes: combined experimental and theoretical approach

Dispersion and Back‐Donation Gives Tetracoordinate [Pd(PPh3)4] ⬇️

Divergence en route to nonclassical annonaceous acetogenins. Synthesis of pyranicin and pyragonicin.

Enantioconvergent synthesis by sequential asymmetric Horner-Wadsworth-Emmons and palladium-catalyzed allylic substitution reactions

Epoxyalcohols: bioactivation and conjugation required for skin sensitization

Experimental and quantum-mechanical investigation of the vinylsilane-iminium ion cyclization.

Experimental and theoretical investigations of the autoxidation of geranial: a dioxolane hydroperoxide identified as a skin sensitizer

Fast and reversible insertion of carbon dioxide into zirconocene-alkoxide bonds. A mechanistic study.

General Transition-State Force Field for Cytochrome P450 Hydroxylation

Heck coupling with nonactivated alkenyl tosylates and phosphates: examples of effective 1,2-migrations of the alkenyl palladium(II) intermediates

Improving the Q2MM method for transition state force field modeling

Interrogation of a dynamic multi-catalyst ensemble in asymmetric catalysis

Investigating the nature of palladium chain-walking in the enantioselective redox-relay Heck reaction of alkenyl alcohols

Investigation of the metal binding site in methionine aminopeptidase by density functional theory.

Iron-catalyzed coupling of aryl Grignard reagents with alkyl halides: a competitive Hammett study

Is Excited-State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π-Electron Heterocycles?

Kinetic Investigation of a Ligand-Accelerated Sub-mol % Copper-Catalyzed CN Cross-Coupling Reaction

Me2Zn-mediated addition of acetylenes to aldehydes and ketones

Mechanism of Air Oxidation of the Fragrance Terpene Geraniol

Mechanism, reactivity, and selectivity in palladium-catalyzed redox-relay Heck arylations of alkenyl alcohols

Mechanisms of air oxidation of ethoxylated surfactants--computational estimations of energies and reaction behaviors

Mechanistic Insights into the Iridium-Catalyzed Hydrogenations of α,β-Unsaturated Ketones

Mechanistic Studies of Copper-Catalyzed Alkene Aziridination

Memory and dynamics in Pd-catalyzed allylic alkylation with P,N-ligands

Microsecond Timescale Simulations at the Transition State of PmHMGR Predict Remote Allosteric Residues

Mild and efficient nickel-catalyzed Heck reactions with electron-rich olefins

Modeling the stereoselectivity of the beta-amino alcohol-promoted addition of dialkylzinc to aldehydes.

Modulation of the reactivity, stability and substrate- and enantioselectivity of an epoxidation catalyst by noncovalent dynamic attachment of a receptor functionality--aspects on the mechanism of the Jacobsen-Katsuki epoxidation applied to a supramo

Molecular modeling of bifunctional chelate peptide conjugates. 1. Copper and indium parameters for the AMBER force field.

New Insights into the Stereoselectivity of the Aryl Zinc Addition to Aldehydes

New efficient ligand for sub-mol % copper-catalyzed C–N cross-coupling reactions running under air ⬇️

New insights into the mechanism of iron-catalyzed cross-coupling reactions

Ni-Catalyzed Alkenylation of Ketone Enolates under Mild Conditions: Catalyst Identification and Optimization

Nonclassical Mechanism in the Cyclodehydration of Diols Catalyzed by a Bifunctional Iridium Complex

Nonradical zinc-Barbier reaction for diastereoselective synthesis of vicinal amino alcohols

On the Performance of Continuum Solvation Models for the Solvation Energy of Small Anions

On the mechanism of the copper-catalyzed cyclopropanation reaction

On the nature of the intermediates and the role of chloride ions in Pd-catalyzed allylic alkylations: added insight from density functional theory.

On the radical nature of iron-catalyzed cross-coupling reactions

On the use of real-world datasets for reaction yield prediction

Oxidative Addition of Aryl Chlorides to Monoligated Palladium(0): A DFT-SCRF Study

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

Palladium(0) alkyne complexes as active species: a DFT investigation

Palladium-catalyzed alkenylation of ketone enolates under mild conditions

Palladium-catalyzed allylic sulfinylation and the Mislow-Braverman-Evans rearrangement

Pd- η3 -C6H9 complexes of the Trost modular ligand: high nuclearity columnar aggregation controlled by concentration, solvent and counterion.

Phenyl versus ethyl transfer in the addition of organozinc reagents to aldehydes: a theoretical study

Prediction of Stereochemistry using Q2MM.

Prediction of enantioselectivity in rhodium catalyzed hydrogenations

Probing competitive enantioselective approach vectors operating in the Jacobsen-Katsuki epoxidation: a kinetic study of methyl-substituted styrenes.

Pyranoside Phosphite–Oxazoline Ligands for the Highly Versatile and Enantioselective Ir-Catalyzed Hydrogenation of Minimally Functionalized Olefins. A Combined Theoretical and Experimental Study

Quantum chemical calculations on the Peterson olefination with alpha-silyl ester enolates

Regioselectivity in lithiation of 1-methylpyrazole: experimental, density functional theory and multinuclear NMR study

Relative Strength of Common Directing Groups in Palladium-Catalyzed Aromatic C-H Activation

Role of the base in Buchwald-Hartwig amination