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1

Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways

da Silva, Poliana Lima, Guimarães, Luciana, Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry B

Year:

2013

File:

PDF, 91 KB

2013

2

Thermodynamic cycles and the calculation of pKa

Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

3

Gibbs energy of solvation of organic ions in aqueous and dimethyl sulfoxide solutions

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

Journal:

Physical Chemistry Chemical Physics

Year:

2002

Language:

english

File:

PDF, 134 KB

english, 2002

4

Theoretical Prediction of p K a in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines

Miguel, Elizabeth L. M., Silva, Poliana L., Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry B

Year:

2014

Language:

english

File:

PDF, 707 KB

english, 2014

5

Ab Initio, Density Functional Theory, and Continuum Solvation Model Prediction of the Product Ratio in the S N 2 Reaction of NO 2- with CH 3 CH 2 Cl and CH 3 CH 2 Br in DMSO Solution

Westphal, Eduard, Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 167 KB

english, 2007

6

Mechanism and Free Energy Profile of Base-Catalyzed Knoevenagel Condensation Reaction

Dalessandro, Ellen Vasconcelos, Collin, Hugo Paul, Valle, Marcelo Siqueira, Pliego, Josefredo

Journal:

Year:

2016

Language:

english

File:

PDF, 1.19 MB

english, 2016

7

Mechanism of Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions

Dalessandro, Ellen Vasconcelos, Collin, Hugo Paul, Guimarães, Luiz Gustavo L., Valle, Marcelo Siqueira, Pliego, Josefredo Rodriguez

Journal:

Journal of Physical Chemistry B

Year:

2017

Language:

english

File:

PDF, 942 KB

english, 2017

8

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

Lisboa, Fernando M., Pliego, Josefredo R.

Journal:

Journal of Molecular Modeling

Year:

2018

Language:

english

File:

PDF, 1.31 MB

english, 2018

9

Potassium fluoride activation for the nucleophilic fluorination reaction using 18-crown-6, [2.2.2]-cryptand, pentaethylene glycol and comparison with the new hydro-crown scaffold: a theoretical analysis

Pliego, Josefredo R.

Journal:

Organic & Biomolecular Chemistry

Year:

2018

Language:

english

File:

PDF, 2.36 MB

english, 2018

10

Is the Iminium Ion Mechanism Viable in the Piperidine-Catalyzed 1,4-Conjugate Addition Reaction of Nitroalkanes to α,β-Unsaturated Ketones?

Rufino, Virginia C., Pliego, Josefredo R.

Journal:

Computational and Theoretical Chemistry

Year:

2019

Language:

english

File:

PDF, 633 KB

english, 2019

11

Nucleophilic Fluorination with KF Catalyzed by 18-Crown-6 and Bulky Diols: A Theoretical and Experimental Study

Silva, Samuel L., Valle, Marcelo S., Pliego, Josefredo R.

Journal:

Journal of Organic Chemistry

Year:

2020

File:

PDF, 2.09 MB

2020

12

Ab initio conformational analysis of cyclooctane molecule

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

Journal:

Journal of Computational Chemistry

Year:

1998

Language:

english

File:

PDF, 259 KB

english, 1998

13

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

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

Journal:

Chemistry - A European Journal

Year:

2001

Language:

english

File:

PDF, 212 KB

english, 2001

14

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

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

Journal:

Chemistry - A European Journal

Year:

2002

Language:

english

File:

PDF, 165 KB

english, 2002

15

Searching for the ylide structure. An ab initio study of the H2O…CCl2 complex

Josefredo R. Pliego Jr., Wagner B. De Almeida

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 304 KB

english, 1996

16

Basic hydrolysis of formamide in aqueous solution: a reliable theoretical calculation of the activation free energy using the cluster-continuum model

Josefredo R. Pliego Jr.

Journal:

Chemical Physics

Year:

2004

Language:

english

File:

PDF, 356 KB

english, 2004

17

Chemisorption of SO2 on graphite surface: A theoretical ab initio and ideal lattice gas model study

Josefredo R. Pliego Jr., Stella M. Resende, Eduardo Humeres

Journal:

Chemical Physics

Year:

2005

Language:

english

File:

PDF, 294 KB

english, 2005

18

Reply to comment on: ‘Thermodynamic cycles and the calculation of pKa’ [Chem. Phys. Lett. 367 (2003) 145]

Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2003

Language:

english

File:

PDF, 141 KB

english, 2003

19

Rate acceleration of SN2 reactions through selective solvation of the transition state

Gizelle I. Almerindo, Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

20

Design of an organocatalyst for ion–molecule SN2 reactions: A new solvent effect on the reaction rate predicted by ab initio calculations

Josefredo R. Pliego Jr.

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

21

Parametrization of the PCM model for calculating solvation free energy of anions in dimethyl sulfoxide solutions

Josefredo R. Pliego Jr., José M. Riveros

Journal:

Chemical Physics Letters

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

22

Kinetics of the H2O+CCl2 reaction in gas phase and in solution by an insertion mechanism

Josefredo R Pliego Jr, Marcos A França, Wagner B De Almeida

Journal:

Chemical Physics Letters

Year:

1998

Language:

english

File:

PDF, 102 KB

english, 1998

23

Ligand exchange ion–molecule reactions of simple silyl and germyl cations

Luciano A. Xavier, Josefredo R. Pliego Jr., José M. Riveros

Journal:

International Journal of Mass Spectrometry

Year:

2003

Language:

english

File:

PDF, 180 KB

english, 2003

24

Shells theory of solvation and the long-range Born correction

Josefredo R. Pliego

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 229 KB

english, 2011

25

Electronic spectra of the CH3CNCXY(X, Y=H, Cl) nitrile ylides: an ab initio multiconfigurational second-order quasidegenerate perturbation theory study

Josefredo R. Pliego Jr.

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 139 KB

english, 2000

26

New values for the absolute solvation free energy of univalent ions in aqueous solution

Josefredo R Pliego Jr., José M Riveros

Journal:

Chemical Physics Letters

Year:

2000

Language:

english

File:

PDF, 91 KB

english, 2000

27

Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation

Guilherme Ferreira de Lima, Josefredo R. Pliego Jr., Hélio Anderson Duarte

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 208 KB

english, 2011

28

Theoretical Study of the Gas-Phase Reaction of Fluoride and Chloride Ions with Methyl Formate

Pliego, Josefredo R., Riveros, José M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 96 KB

english, 2002

29

On the Calculation of the Absolute Solvation Free Energy of Ionic Species: Application of the Extrapolation Method to the Hydroxide Ion in Aqueous Solution

Pliego, Josefredo R., Riveros, José M.

Journal:

Journal of Physical Chemistry B

Year:

2000

Language:

english

File:

PDF, 144 KB

english, 2000

30

New insights on reaction pathway selectivity promoted by crown ether phase-transfer catalysis: Model ab initio calculations of nucleophilic fluorination

Pliego, Josefredo R., Riveros, Jose M.

Journal:

Journal of Molecular Catalysis A: Chemical

Year:

2012

Language:

english

File:

PDF, 489 KB

english, 2012

31

The Cluster−Continuum Model for the Calculation of the Solvation Free Energy of Ionic Species

Pliego, Josefredo R., Riveros, José M.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 84 KB

english, 2001

32

A New Mechanism for the Reaction of Carbenes with OH Groups

Pliego, Josefredo R., De Almeida, Wagner B.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 71 KB

english, 1999

33

Theoretical Calculation of p K a Using the Cluster−Continuum Model

Pliego, Josefredo R., Riveros, José M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

34

Ionization of Organic Acids in Dimethyl Sulfoxide Solution: A Theoretical Ab Initio Calculation of the p K a Using a New Parametrization of the Polarizable Continuum Model

Almerindo, Gizelle I., Tondo, Daniel W., Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 132 KB

english, 2004

35

Unraveling the Mechanism of the Cinchoninium Ion Asymmetric Phase-Transfer-Catalyzed Alkylation Reaction

de Freitas Martins, Ernane, Pliego, Josefredo Rodriguez

Journal:

Year:

2013

Language:

english

File:

PDF, 985 KB

english, 2013

36

Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach

Pliego, Josefredo R., Miguel, Elizabeth L. M.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 628 KB

english, 2013

37

First Solvation Shell Effects on Ionic Chemical Reactions: New Insights for Supramolecular Catalysis

Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 841 KB

english, 2009

38

Ab initioMP2 study of the HF ... ClF complex using various extended basis sets and bond functions

Josefredo R. Pliego Jr, Stella M. Resende, Wagner B. De Almeida

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1996

Language:

english

File:

PDF, 577 KB

english, 1996

39

Revisiting the reactions of nucleophiles with arenediazonium ions: dediazoniation of arenediazonium salts in aqueous and micellar solutions containing alkyl sulfates and alkanesulfonates and an ab initio analysis of the reaction pathway

Cuccovia, Iolanda M., da Silva, Marcia A., Ferraz, Helena M. C., Pliego, Jr., Josefredo R., Riveros, José M., Chaimovich, Hernan

Journal:

Journal of the Chemical Society Perkin Transactions 2

Year:

2000

Language:

english

File:

PDF, 239 KB

english, 2000

40

Absolute solvation free energy of Li[sup +] and Na[sup +] ions in dimethyl sulfoxide solution: A theoretical ab initio and cluster-continuum model study

Westphal, Eduard, Pliego, Josefredo R.

Journal:

The Journal of Chemical Physics

Year:

2005

Language:

english

File:

PDF, 322 KB

english, 2005

41

Amphiphilic niobium oxyhydroxide as a hybrid catalyst for sulfur removal from fuel in a biphasic system

de Oliveira, Luiz C.A., Costa, Nathália T., Pliego, Josefredo R., Silva, Adilson C., de Souza, Patterson P., de O. Patrício, Patrícia S.

Journal:

Applied Catalysis B: Environmental

Year:

2014

Language:

english

File:

PDF, 1.53 MB

english, 2014

42

Electron affinity and dipole moment of 1,2,4,5-tetraoxanes antimalarials and correlation with activity againstPlasmodium falciparum

de Paula, Mariane C., Valle, Marcelo S., Pliego, Josefredo R.

Journal:

Medicinal Chemistry Research

Year:

2014

Language:

english

File:

PDF, 461 KB

english, 2014

43

Modeling Protic to Dipolar Aprotic Solvent Rate Acceleration and Leaving Group Effects in S N 2 Reactions: A Theoretical Study of the Reaction of Acetate Ion with Ethyl Halides in Aqueous and Dimethyl Sulfoxide Solutions

Tondo, Daniel W., Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 78 KB

english, 2005

44

Ab Initio Study of the S N 2 and E2 Mechanisms in the Reaction between the Cyanide Ion and Ethyl Chloride in Dimethyl Sulfoxide Solution

Almerindo, Gizelle I., Pliego, Josefredo R.

Journal:

Organic Letters

Year:

2005

Language:

english

File:

PDF, 46 KB

english, 2005

45

Free Energy Profile of the Reaction between the Hydroxide Ion and Ethyl Acetate in Aqueous and Dimethyl Sulfoxide Solutions: A Theoretical Analysis of the Changes Induced by the Solvent on the Different Reaction Pathways

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

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 139 KB

english, 2004

46

Singlet−Triplet Gap, and the Electronic and Vibrational Spectra of Chlorophenylcarbene: A Combined Theoretical and Experimental Study

Pliego, Josefredo R., De Almeida, Wagner B., Celebi, Sol, Zhu, Zhendong, Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 73 KB

english, 1999

47

Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH 4+ and OH − Ions in Water Solution Using DFT and DFTB Methods

de Lima, Guilherme Ferreira, Duarte, Hélio Anderson, Pliego, Josefredo R.

Journal:

Journal of Physical Chemistry B

Year:

2010

Language:

english

File:

PDF, 752 KB

english, 2010

48

Jacobsen’s Catalyst Interaction with Polydimethylsiloxane/Tetraethoxysilane Network and Solvent Molecules: Theoretical Design of a New Polymeric Membrane

Jr., Josefredo R. Pliego, Schiavon, Marco A.

Journal:

The Journal of Physical Chemistry C

Year:

2008

Language:

english

File:

PDF, 1.17 MB

english, 2008

49

Intramolecular Catalysis of Phosphodiester Hydrolysis by Two Imidazoles

Orth, Elisa S., Brandão, Tiago A. S., Souza, Bruno S., Pliego, Josefredo R., Vaz, Boniek G., Eberlin, Marcos N., Kirby, Anthony J., Nome, Faruk

Journal:

Journal of the American Chemical Society

Year:

2010

Language:

english

File:

PDF, 1.55 MB

english, 2010

50

Chemoselective Nucleophilic Fluorination Induced by Selective Solvation of the S N 2 Transition State

Pliego, Josefredo R., Piló-Veloso, Dorila

Journal:

Journal of Physical Chemistry B

Year:

2007

Language:

english

File:

PDF, 181 KB

english, 2007

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