Artigos publicados pelo grupo desde 2010

 


2010


1.         de Lima, G. F.; Duarte, H. A.; Pliego Jr, J. R., Dynamical Discrete/Continuum Linear Response Shells Theory of Solvation: Convergence Test for NH4+ and OH− Ions in Water Solution Using DFT and DFTB Methods. The Journal of Physical Chemistry B 2010, 114, 15941-15947.

 

2.         Orth, E. S.; Brandão, T. A. S.; Souza, B. S.; Pliego, J. R.; Vaz, B. G.; Eberlin, M. N.; Kirby, A. J.; Nome, F., Intramolecular Catalysis of Phosphodiester Hydrolysis by Two Imidazoles. Journal of the American Chemical Society 2010, 132, 8513-8523.

 


2011


3.         de Lima, G. F.; Pliego Jr, J. R.; Duarte, H. A., Stability of hydroxylamine isomers in aqueous solution: Ab initio study using continuum, cluster-continuum and Shells Theory of Solvation. Chemical Physics Letters 2011, 518, 61-64.

 

4.         Mazera, D. J.; Pliego Jr, J. R.; Almerindo, G. I.; Gesser, J. C., Dual Bifunctional Catalysis and the alpha-effect in the Reaction of Hydroxylamine with Phenylacetate. Journal of the Brazilian Chemical Society 2011, 22, 2165-2170.

 

5.         Pliego Jr, J. R., Shells theory of solvation and the long-range Born correction. Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 2011, 128, 275-283.

 

6.         Pliego Jr, J. R., Chemical reactions inside structured nano-environment: SN2 vs. E2 reactions for the F- + CH3CH2Cl system. Physical Chemistry Chemical Physics 2011, 13, 779-782.

 


2012


7.      Pliego Jr, J. R.; Riveros, J. M., New insights on reaction pathway selectivity promoted by crown ether phase-transfer catalysis: Model ab initio calculations of nucleophilic fluorination. Journal of Molecular Catalysis A: Chemical 2012, 363-364, 489-494.

 


2013


8.     da Silva, P.L., L. Guimaraes, and J.R. Pliego, Revisiting the Mechanism of Neutral Hydrolysis of Esters: Water Autoionization Mechanisms with Acid or Base Initiation Pathways. The Journal of Physical Chemistry B, 2013. 117: p. 6487-6497.

free e-print

 

9.      de Freitas Martins, E.; Pliego, J. R., Unraveling the Mechanism of the Cinchoninium Ion Asymmetric Phase-Transfer-Catalyzed Alkylation Reaction. ACS Catalysis 2013, 3, 613-616.

 

10.      Pliego, J. R.; Miguel, E. L. M., Absolute Single-Ion Solvation Free Energy Scale in Methanol Determined by the Lithium Cluster-Continuum Approach. The Journal of Physical Chemistry B 2013, 117, 5129-5135.

 


2014


11.     Silva, C. M.; Silva, P. L.; Pliego, J. R., Prediction of the pH-rate profile for dimethyl sulfide oxidation by hydrogen peroxide: The role of elusive H3O2+ Ion. International Journal of Quantum Chemistry 2014, 114, 501-507.

 

12.        de Oliveira, L. C. A.; Costa, N. T.; Pliego Jr, J. R.; Silva, A. C.; de Souza, P. P.; de O. Patrício, P. S., Amphiphilic niobium oxyhydroxide as a hybrid catalyst for sulfur removal from fuel in a biphasic system. Applied Catalysis B: Environmental 2014, 147, 43-48.

 

13.       Miguel, E.L.M., P.L. Silva, and J.R. Pliego, Theoretical Prediction of pKa in Methanol: Testing SM8 and SMD Models for Carboxylic Acids, Phenols, and Amines. The Journal of Physical Chemistry B, 2014, 118, 5730-5739.

 

14.           de Paula, M.; Valle, M.; Pliego, J., Jr., Electron affinity and dipole moment of 1,2,4,5-tetraoxanes antimalarials and correlation with activity against Plasmodium falciparum. Med Chem Res 2014, 23, 5197-5203

 


2015


15.           Zanith, C. C.; Pliego, J. R., Jr., Performance of the SMD and SM8 models for predicting solvation free energy of neutral solutes in methanol, dimethyl sulfoxide and acetonitrile. J Comput Aided Mol Des 2015, 29, 217-224.

 

16.           Silva, P.; Silva, C.; Guimarães, L.; Pliego, J., Jr., Acid-catalyzed transesterification and esterification in methanol: a theoretical cluster-continuum investigation of the mechanisms and free energy barriers. Theor Chem Acc 2015, 134, 1591.

 

17.        Silva, C. M.; Dias, I. C.; Pliego, J., The Role of Ammonia Oxide in the Reaction of Hydroxylamine with Carboxylic Esters. Organic & Biomolecular Chemistry 2015, 13, 6217-6224.

 

18.     Pliego Jr, J. R., Prediction of Phase Separation Using a Modified Regular Solution Theory and the SMD Continuum Solvation Model. Journal of the Brazilian Chemical Society 2015, 26, 1737-1741.

 

19.    Carvalho, N. F.; Pliego, J. R., Cluster-continuum quasichemical theory calculation of the lithium ion solvation in water, acetonitrile and dimethyl sulfoxide: an absolute single-ion solvation free energy scale. Physical Chemistry Chemical Physics 2015, 17, 26745-26755.

 


2016


20 Martins, E. F.; Pliego Jr, J. R., A comprehensive theoretical investigation of the transition states and a proposed kinetic model for the cinchoninium ion asymmetric phase-transfer catalyzed alkylation reaction. Journal of Molecular Catalysis A: Chemical 2016, 417, 192-199.

 

21. Pliego Jr, J. R., Construção da Curva de Equilíbrio Líquido-Vapor Usando uma Equação de Estado Cúbica: Uso do Excel no Ensino de Físico-Química. Quimica Nova 2016, 39, 641-645.

 

22. Dalessandro, E. V.; Collin, H. P.; Valle, M. S.; Pliego, J., Mechanism and Free Energy Profile of Base-Catalyzed Knoevenagel Condensation Reaction. RSC Advances 2016, 6, 57803–57810.

 

23. Miguel, E. L. M.; Santos, C. I. L.; Silva, C. M.; Pliego Jr, J. R., How Accurate is the SMD model for Predicting Free Energy Barriers for Nucleophilic Substitution Reactions in Polar Protic and Dipolar Aprotic Solvents? Journal of the Brazilian Chemical Society 2016, 27, 2055-2061.

 

24. Carvalho, N. F.; Pliego, J. R., Theoretical Design and Calculation of a Crown Ether Phase-Transfer-Catalyst Scaffold for Nucleophilic Fluorination Merging Two Catalytic Concepts. The Journal of Organic Chemistry 2016, 81, 8455-8463.


25. Silva, N. M.; Deglmann, P.; Pliego, J. R., CMIRS Solvation Model for Methanol: Parametrization, Testing, and Comparison with SMD, SM8, and COSMO-RS. The Journal of Physical Chemistry B 2016, 120, 12660-12668.

 


2017


26. Pliego Jr, J. R., Molecular dynamics and cluster-continuum insights on bulk alcohols effects on SN2 reactions of potassium and cesium fluorides with alkyl halides. Journal of Molecular Liquids 2017, 237, 157-163.

 

27. Dalessandro, E. V.; Collin, H. P.; Guimarães, L. G. L.; Valle, M. S.; Pliego, J. R., Mechanism of the Piperidine-Catalyzed Knoevenagel Condensation Reaction in Methanol: The Role of Iminium and Enolate Ions. The Journal of Physical Chemistry B 2017, 121, 5300–5307.


28. Pliego Jr, J. R., Cluster expansion of the solvation free energy difference: Systematic improvements in the solvation of single ions. The Journal of Chemical Physics 2017, 147, 034104.

 


2018


29. Dalessandro, E. V.; Pliego Jr, J. R., Fast Screening of Solvents for Simultaneous Extraction of Furfural, 5-Hydroxymethylfurfural and Levulinic acid from Aqueous Solution Using SMD Solvation Free Energies. J. Brazil. Chem. Soc. 2018, 29, 430-434.

 

30. Lisboa, F. M.; Pliego, J. R., Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria. J. Mol. Model. 2018, 24, 56.

 

31. Dalessandro, E. V.; Pliego Jr, J. R., Solvent Selection for Chemical Reactions: Automated Computational Screening of Solvents Using the SMD Model. Quim. Nova 2018, 41.

 

32. Pliego, J. R., Mechanism of nucleophilic fluorination promoted by bis-tert-alcohol-functionalized crown-6-calix[4]arene. Int. J. Quant. Chem. 2018, 118, e25648.

 

33. Pliego, J. R., 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. Org. Biomol. Chem. 2018, 16, 3127-3137.

 

34. Rufino, V. C.; Resende, S. M.; Pliego, J. R., Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents. J. Mol. Model. 2018, 24, 152.

 

35. Nogueira, I. C.; Pliego, J. R., Theoretical Study of the Mechanism and Regioselectivity of the Alkylation Reaction of the Phenoxide Ion in Polar Protic and Aprotic Solvents. Comput. Theor. Chem. 2018, 1138, 117-122.

 


2019


36.  Lima, M. F.; Cruz, P. A. U.; Fernandes, M. E. C.; Polaquini, C.; Miguel, E. L. M.; Pliego, J. R.; Scorsin, L.; Oliveira, B. S.; Nome, F., Cleaving paraoxon with hydroxylamine: Ammonium oxide isomer favors a Frontside attack mechanism. J. Phys. Org. Chem. 2019, 32, e3866.

 

37. Silva, D. R.; Pliego, J. R., How difficult are anion-molecule SNAr reactions of unactivated arenes in the gas phase, dimethyl sulfoxide, and methanol solvents? Structural Chemistry 2019, 30, 75-83.

 

38. Nogueira, I. C.; Pliego Jr, J. R., Counter-ion and solvent effects in the C- and O-alkylation of the phenoxide ion with allyl chloride. J. Phys. Org. Chem. 2019, 32, e3947.

 

39. Rufino, V. C.; Pliego, J. R., Is the iminium ion mechanism viable in the piperidine-catalyzed 1,4-conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones? Comput. Theor. Chem. 2019, 1164, 112541.

 

40. Pliego, J. R., Free Energy Profile of a Model Palladium Catalyzed Fluorination of Aryl Bromide with Cesium Fluoride. J. Phys. Chem. A 2019, 123, 9850-9856.

 


2020


41. Pliego Jr, J. R.; Riveros, J. M., Hybrid Discrete-Continuum Solvation Methods. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2020, 10, e1440

 

42. de Araújo, R. S.; de Alcântara, A. M.; Abegão, L. M. G.; de Souza, Y. P.; Brandão Silva, A. C.; Machado, R.; Joatan Rodrigues, J.; Rodriguez Pliego, J.; d'Errico, F.; Siqueira Valle, M., et al., Second harmonic generation in pyrazoline derivatives of dibenzylideneacetones and chalcone: A combined experimental and theoretical approach. Journal of Photochemistry and Photobiology A: Chemistry 2020, 388, 112147.

 

43. Cipagauta Esquivel, E. C.; Rufino, V. C.; Trindade Nogueira, M. H.; Carbonaro Souza, A. C.; Pliego Júnior, J. R.; Valle, M. S., Synthesis and characterization of 1,3,5-triarylpyrazol-4-ols and 3,5-diarylisoxazol-4-ols from chalcones and theoretical studies of the stability of pyrazol-4-ol toward acid dehydration. Journal of Molecular Structure 2020, 1204, 127536.

 

44.  Dalessandro, E. V.; Pliego, J. R., Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: Snar fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride. Theor Chem Acc 2020, 139, 27.

 

45. Rufino, V. C.; Pliego Jr, J. R., Mechanisms of the formation of imines in aqueous solution and the effect of the ph: A theoretical analysis. Arkivoc 2020, 2020 Part(ii), 34-52.

 

46. Silva, C. M.; Silva, P. L.; Pliego, J. R., Hydroperoxo on the niobium oxyhydroxide surface as the active species in the catalyzed oxidation of organic sulfide by hydrogen peroxide. The Journal of Physical Chemistry C 2020, 124, 9369-9375.

 

47. Pliego, J. R., Theoretical free energy profile and benchmarking of functionals for amino-thiourea organocatalyzed nitro-michael addition reaction. Physical Chemistry Chemical Physics 2020, 22, 11529-11536.

 

48.  Silva, S. L.; Valle, M. S.; Pliego, J. R., Micro-solvation and counter ion effects on ionic reactions: Activation of potassium fluoride with 18-crown-6 and tert-butanol in aprotic solvents. Journal of Molecular Liquids 2020, 319, 114211.

 

49. Rufino, V. C.; Pliego, J. R., The role of carboxylic acid impurity in the mechanism of the formation of aldimines in aprotic solvents. Comput. Theor. Chem. 2020, 1191, 113053.

 

50. Dalessandro, E. V.; Pliego, J. R., Theoretical design of new macrocycles for nucleophilic fluorination with KF: Thiourea-crown-ether is predicted to overcome [2.2.2]-cryptand. Mol. Syst. Des. Eng. 2020, 5, 1513-1523.

 

51. Silva, S. L.; Valle, M. S.; Pliego, J. R., Nucleophilic fluorination with KF catalyzed by 18-crown-6 and bulky diols: A theoretical and experimental study. J. Org. Chem. 2020, 85, 15457–15465.

 


2021


52. Nogueira, I. C.; Pliego, J. R., Phenol alkylation under phase transfer catalysis conditions: Insights on the mechanism and kinetics from computations. Mol. Catal. 2021, 506, 111566.

 

53. Pliego, J. R., The role of intermolecular forces in ionic reactions: The solvent effect, ion-pairing, aggregates and structured environment. Org. Biomol. Chem. 2021, 19, 1900–1914.

 

54. Pliego, J. R., Diradical character of the bond breaking in the reaction of br2 with benzene: Reliable barriers using the cr-cc(2,3) method. Comput. Theor. Chem. 2021, 1198, 113171.

 

55. Pliego, J. R., Catalytic cycle and off-cycle steps in the palladium-catalyzed fluorination of aryl bromide with biaryl monophosphine ligands: Theoretical free energy profile. Mol. Catal. 2021, 506, 111540.


56. Rufino, V. C.; Pliego, J. R., Bifunctional primary amino‐thiourea asymmetric catalysis: The imine‐iminium ion mechanism in the michael addition of nitromethane to enone. Asian J. Org. Chem. 2021, 10, 1472-1485.

 


57. Rufino, V. C.; Pliego, J. R., Single-ion solvation free energy: A new cluster-continuum approach based on the cluster expansion method. Phys. Chem. Chem. Phys. 2021, 23, 26902-26910.

 


2022


58. Pliego, J. R., Car-parrinello molecular dynamics study of cuf, agf, cupf6 and agpf6 in acetonitrile solvent and cluster-continuum calculation of the solvation free energy of cu(i), ag(i) and li(i). J. Mol. Liq. 2022, 359, 119368.

 

59. Pliego, J. R., Copper-mediated aromatic fluorination using n-heterocycle-carbene ligand: Free energy profile of the cu(i)/cu(iii) and cu(ii) radical mechanisms. J. Organomet. Chem. 2022, 973-974, 122397.

 

60. Pliego, J. R., Copper-catalyzed aromatic fluorination of 2-(2-bromophenyl)pyridine via cu(i)/cu(iii) mechanism in acetonitrile solvent: Cluster-continuum free energy profile and microkinetic analysis. Mol. Catal. 2022, 529, 112560.

 

61. Pliego Jr, J. R., Qm/mm and molecular dynamics simulation of the structure and dissociation of cuf in acetonitrile solvent. Chem. Phys. Lett. 2022, 793, 139468.

 

62. Lisboa, F. M.; Pliego, J. R., Sn2 versus E2 reactions in a complex microsolvated environment: Theoretical analysis of the equilibrium and activation steps of a nucleophilic fluorination. J. Mol. Model. 2022, 28, 159.

 


63. Pliego Jr, J. R., Formação de azeótropos do ponto de vista da termodinâmica de solvatação. Quim. Nova 2022, 45, 292-296.


2023


64. Rufino, V. C.; Pliego, J. R., Carboxylic acid catalysis on the imine formation versus aza‐michael reaction in apolar aprotic solvent. J. Phys. Org. Chem. 2023, 36, e4467.

 

65. Rufino, V.; Pliego Jr, J. R., Formation of α,β-unsaturated imines in apolar aprotic solvent: Effect of hidden acid catalysts analyzed by theoretical calculations. J. Brazil. Chem. Soc. 2023, 34, 1499.

 

66. Pliego Jr, J. R., Avaliação dos cientistas: Utilizamos as métricas corretas? Quim. Nova 2023, 46, 222-228.

 


67. Pliego, J. R.; Lopes, K. L., Photochemical radical benzylic bromination with br2: Computational modeling of the mechanism and microkinetic. Comput. Theor. Chem. 2023, 1227, 114261.


 

68. Nogueira, I. C.; Pliego Jr, J. R., Friedel-crafts reaction: Theoretical study of the mechanism of benzene alkylation with isopropyl chloride catalyzed by alcl3 and al2cl6. J. Brazil. Chem. Soc. 2023, 34, 194-200.

 

69. Melo, A. S.; Valle, M. S.; Pliego, J. R., Accelerating sn2 nucleophilic fluorination of primary alkyl bromide using an 18-crown-6 and fluorinated bulky alcohol phase transfer system. J. Fluor. Chem. 2023, 269, 110146.

 


70. Marçal, G. C.; Pliego, J. R., Trifluoromethyl anion: Generation, stability, and snar reactivity in crown ether complex analyzed by theoretical calculations. Comput. Theor. Chem. 2023, 1230, 114360.


2024


71. Dalessandro, E. V.; Pliego, J. R., Hydrogenation of CO2 to CH3OH catalyzed by a ruthenium-triphos complex: Theoretical free energy profile and microkinetic modeling. J. Catal. 2024, 431, 115386.

 


72. Resende, L. F.; Pliego, J. R., Modeling the alkylation of amines with alkyl bromides: Explaining the low selectivity due to multiple alkylation. J. Mol. Model. 2024, 30, 107.


73. Rufino, V. C.; Pliego, J. R., Bifunctional iminophosphorane organocatalyst with additional hydrogen bonding: Calculations predict enhanced catalytic performance in a michael addition reaction. Journal of Molecular Graphics and Modelling 2024, 129, 108760.

 

 


 

 



Última atualização: 21/03/2024