Works matching AU Pliego, Josefredo

Results: 23

Hybrid discrete‐continuum solvation methods.

Published in:

WIREs: Computational Molecular Science, 2020, v. 10, n. 2, p. N.PAG, doi. 10.1002/wcms.1440

By:

Pliego, Josefredo R.;
Riveros, Jose M.

Publication type:

Article

Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 7, p. 1, doi. 10.1007/s00894-018-3694-8

By:

Rufino, Virginia C.;
Resende, Stella M.;
Pliego, Josefredo R.

Publication type:

Article

Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 3, p. 0, doi. 10.1007/s00894-018-3597-8

By:

Lisboa, Fernando M.;
Pliego, Josefredo R.

Publication type:

Article

Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27513

By:

Pliego, Josefredo R.

Publication type:

Article

Flavanone‐enabled CuAAC Reaction: Noninnocent Reagents Driving a Mononuclear Mechanism Over the Dinuclear Paradigm.

Published in:

Chemistry - A European Journal, 2025, v. 31, n. 20, p. 1, doi. 10.1002/chem.202500121

By:

Ávila, Eloah P.;
de Oliveira, Larissa A.;
Neto, Brenno A. D.;
de Almeida, Mauro V.;
Pliego, Josefredo R.

Publication type:

Article

Ab initio study of the Cl+H2S atmospheric reaction: is there a breakdown of the transition state theory?

Published in:

Molecular Physics, 2008, v. 106, n. 7, p. 841, doi. 10.1080/00268970801971384

By:

Resende, Stella Maris;
Pliego, Josefredo R.;
Vandresen, Solange

Publication type:

Article

Ab initio conformational analysis of cyclooctane molecule.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 5, p. 524, doi. 10.1002/(SICI)1096-987X(19980415)19:5<524::AID-JCC5>3.0.CO;2-O

By:

Rocha, Willian R.;
Pliego, Josefredo R.;
Resende, Stella M.;
Dos Santos, Hélio F.;
De Oliveira, Marcos A.;
De Almeida, Wagner B.

Publication type:

Article

Mechanisms of the formation of imines in aqueous solution and the effect of the pH: a theoretical analysis.

Published in:

ARKIVOC: Online Journal of Organic Chemistry, 2020, v. 2020, p. 34, doi. 10.24820/ark.5550190.p011.105

By:

Rufino, Virginia C.;
Pliego Jr, Josefredo R.

Publication type:

Article

The Gas-Phase Reaction Between Hydroxide Ion and Methyl Formate: A Theoretical Analysis of the Energy Surface and Product Distribution.

Published in:

Chemistry - A European Journal, 2001, v. 7, n. 1, p. 169, doi. 10.1002/1521-3765(20010105)7:1<169::AID-CHEM169>3.0.CO;2-E

By:

Pliego, Jr., Josefredo R.;
Riveros, José M.

Publication type:

Article

Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.

Published in:

Journal of Computer-Aided Molecular Design, 2015, v. 29, n. 3, p. 217, doi. 10.1007/s10822-014-9814-3

By:

Zanith, Caroline;
Pliego, Josefredo

Publication type:

Article

Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent.

Published in:

Journal of Physical Organic Chemistry, 2023, v. 36, n. 3, p. 1, doi. 10.1002/poc.4467

By:

Rufino, Virginia C.;
Pliego, Josefredo R.

Publication type:

Article

Counter‐ion and solvent effects in the C‐ and O‐alkylation of the phenoxide ion with allyl chloride.

Published in:

Journal of Physical Organic Chemistry, 2019, v. 32, n. 7, p. N.PAG, doi. 10.1002/poc.3947

By:

Nogueira, Isac C.;
Pliego, Josefredo R.

Publication type:

Article

Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism.

Published in:

Journal of Physical Organic Chemistry, 2019, v. 32, n. 1, p. N.PAG, doi. 10.1002/poc.3866

By:

Lima, Marcelo F.;
Cruz, Priscilla Amanda Urbano;
Fernandes, Maria Eduarda Camilo;
Polaquini, Carlos;
Miguel, Elizabeth L. M.;
Pliego, Josefredo R.;
Scorsin, Leandro;
Oliveira, Bruno Surdi;
Nome, Faruk

Publication type:

Article

Bifunctional Primary Amino‐thiourea Asymmetric Catalysis: The Imine‐Iminium Ion Mechanism in the Michael Addition of Nitromethane to Enone.

Published in:

Asian Journal of Organic Chemistry, 2021, v. 10, n. 6, p. 1472, doi. 10.1002/ajoc.202100160

By:

Rufino, Virginia C.;
Pliego, Josefredo R.

Publication type:

Article

Mechanism of nucleophilic fluorination promoted by bis‐tert‐alcohol‐functionalized crown‐6‐calix[4]arene.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25648

By:

Pliego, Jr, Josefredo R.

Publication type:

Article

A Theoretical Analysis of the Free-Energy Profile of the Different Pathways in the Alkaline Hydrolysis of Methyl Formate In Aqueous Solution.

Published in:

Chemistry - A European Journal, 2002, v. 8, n. 8, p. 1945, doi. 10.1002/1521-3765(20020415)8:8<1945::AID-CHEM1945>3.0.CO;2-T

By:

Pliego, Jr., Josefredo R.;
Riveros, José M.

Publication type:

Article

Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 4, p. 1, doi. 10.1007/s00894-024-05902-7

By:

Resende, Luis F.;
Pliego Jr., Josefredo R.

Publication type:

Article

SN2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 6, p. 1, doi. 10.1007/s00894-022-05160-5

By:

Lisboa, Fernando M.;
Pliego Jr., Josefredo R.

Publication type:

Article

Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: SNAr fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 2, p. 1, doi. 10.1007/s00214-019-2530-2

By:

Dalessandro, Ellen V.;
Pliego, Josefredo R.

Publication type:

Article

Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 1, p. 1, doi. 10.1007/s00214-014-1591-5

By:

Silva, Poliana L.;
Silva, Carlos M.;
Guimarães, Luciana;
Pliego, Josefredo R.

Publication type:

Article

Shells theory of solvation and the long-range Born correction.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 3, p. 275, doi. 10.1007/s00214-010-0844-1

By:

Pliego, Josefredo

Publication type:

Article

Elucidating the Origin of Regioselectivity in Palladium-Catalyzed Aromatic Fluorination: Mechanistic Investigation and Microkinetic Analysis.

Published in:

Catalysis Letters, 2024, v. 154, n. 8, p. 4546, doi. 10.1007/s10562-024-04706-x

By:

Pliego Jr, Josefredo R.

Publication type:

Article

Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3O2+ Ion.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 8, p. 501, doi. 10.1002/qua.24594

By:

Silva, Carlos M.;
Silva, Poliana L.;
Pliego, Josefredo R.

Publication type:

Article

Works matching AU Pliego, Josefredo

Hybrid discrete‐continuum solvation methods.

Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents.

Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria.

Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination.

Flavanone‐enabled CuAAC Reaction: Noninnocent Reagents Driving a Mononuclear Mechanism Over the Dinuclear Paradigm.

Ab initio study of the Cl+H2S atmospheric reaction: is there a breakdown of the transition state theory?

Ab initio conformational analysis of cyclooctane molecule.

Mechanisms of the formation of imines in aqueous solution and the effect of the pH: a theoretical analysis.

The Gas-Phase Reaction Between Hydroxide Ion and Methyl Formate: A Theoretical Analysis of the Energy Surface and Product Distribution.

Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile.

Carboxylic acid catalysis on the imine formation versus aza‐Michael reaction in apolar aprotic solvent.

Counter‐ion and solvent effects in the C‐ and O‐alkylation of the phenoxide ion with allyl chloride.

Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism.

Bifunctional Primary Amino‐thiourea Asymmetric Catalysis: The Imine‐Iminium Ion Mechanism in the Michael Addition of Nitromethane to Enone.

Mechanism of nucleophilic fluorination promoted by bis‐tert‐alcohol‐functionalized crown‐6‐calix[4]arene.

A Theoretical Analysis of the Free-Energy Profile of the Different Pathways in the Alkaline Hydrolysis of Methyl Formate In Aqueous Solution.

Modeling the alkylation of amines with alkyl bromides: explaining the low selectivity due to multiple alkylation.

S<sub>N</sub>2 versus E2 reactions in a complex microsolvated environment: theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination.

Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: SNAr fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride.

Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers.

Shells theory of solvation and the long-range Born correction.

Elucidating the Origin of Regioselectivity in Palladium-Catalyzed Aromatic Fluorination: Mechanistic Investigation and Microkinetic Analysis.

Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H<sub>3</sub>O<sub>2</sub><sup>+</sup> Ion.