Publicaciones

2014

  • Cerda-Monje, A.; Ormazábal-Toledo, R.; Cárdenas, C.; Fuentealba, P.; Contreras, R., Regional Electrophilic and Nucleophilic Fukui Functions Efficiently Highlight the Lewis Acidic/Basic Regions in Ionic Liquids. The Journal of Physical Chemistry B 2014, 118, 3696-3701. DOI: 10.1021/jp5009994
  • A. Torres, J. Romero, A. Macán, M.J. Galotto, A. Guarda, Near critical and supercritical impregnation and kinetic release of thymol in LLDPE films used for Food Packaging. Submitted to The Journal of Supercritical Fluids 85 (2014), 41–48. DOI: 10.1016/j.supflu.2013.10.011
  • R. Sepúlveda, J. Romero and J. Sánchez, Copper removal from aqueous solutions by means of ionic liquids containing a β-diketone and the recovery of metal complexes by supercritical fluid extra_ction. Journal of Chemical Technology and Biotechnology 89 (2014), Issue 6, 899-908. DOI: 10.1002/jctb.4330
  • H. Estay, E. Troncoso, J. Romero, Design and cost estimation of a gas-filled membrane absorption (GFMA) process as alternative for cyanide recovery in Gold mining. Journal of Membrane Science (ASAP) DOI: 10.1016/j.memsci.2014.04.045
  • Gazitúa, M.; Tapia, R. A.; Contreras, R.; Campodónico, P. R., Mechanistic pathways of aromatic nucleophilic substitution in conventional solvents and ionic liquids. New Journal of Chemistry 2014, 38, 2611-2618. DOI: 10.1039/C4NJ00130C
  • R. Donoso, C. Cárdenas, P. Fuentealba, Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters. The Journal of Physical Chemistry A, 2014, 118, 1077–1083. DOI: 10.1021/jp4079025
  • M. García, M. J. Aguirre, G. Canzi, C. P. Kubiak, M. Ohlbaum, M. Isaacs, Electro and photoelectrochemical reduction of carbon dioxide on multimetallic porphyrins/polyoxotungstate modified electrodes. Electrochimica Acta, 2014, 115, 146–154. DOI: 10.1016/j.electacta.2013.10.142

2013

  • Ormazábal-Toledo, R.; Contreras, R.; Campodónico, P. R., Reactivity indices profile: A companion tool of the potential energy surface for the analysis of reaction mechanisms. nucleophilic aromatic substitution reactions as test case. Journal of Organic Chemistry 2013, 78, 1091-1097. DOI: 10.1021/jo3025048
  • Contreras, R.; Aizman, A.; Tapia, R. A.; Cerda-Monje, A., Lewis molecular acidity of ionic liquids from empirical energy-density models. Journal of Physical Chemistry B 2013, 117, 1911-1920. DOI: 10.1021/jp3114946
  • Aguayo, R.; Arias, F.; Cañete, A.; Zuñiga, C.; Castro, E. A.; Pavez, P.; Santos, J. G., Dual nucleophilic substitution reactions of O,O-diethyl 2,4-dinitrophenyl phosphate and thionophosphate triesters. International Journal of Chemical Kinetics 2013, 45, 202-211. DOI: 10.1002/kin.20756
  • Ormazábal-Toledo, R.; Contreras, R.; Tapia, R. A.; Campodónico, P. R., Specific nucleophile-electrophile interactions in nucleophilic aromatic substitutions. Organic and Biomolecular Chemistry 2013, 11, 2302-2309. DOI: 10.1039/C3OB27450K
  • Ormazabal-Toledo, R.; Santos, J. G.; Ríos, P.; Castro, E. A.; Campodónico, P. R.; Contreras, R., Hydrogen bond contribution to preferential solvation in SNAr reactions. Journal of Physical Chemistry B 2013, 117, 5908-5915. DOI: 10.1021/jp4005295
  • Atala, E.; Velásquez, G.; Vergara, C.; Mardones, C.; Reyes, J.; Tapia, R. A.; Quina, F.; Mendes, M. A.; Speisky, H.; Lissi, E.; Ureta-Zañartu, M. S.; Aspée, A.; López-Alarcón, C., Mechanism of pyrogallol red oxidation induced by free radicals and reactive oxidant species. A kinetic and spectroelectrochemistry study. Journal of Physical Chemistry B 2013, 117, 4870-4879. DOI: 10.1021/jp400423w
  • Castro, E. A.; Cañete, A.; Campodónico, P. R.; Cepeda, M.; Pavez, P.; Contreras, R.; Santos, J. G., Kinetic and theoretical study on nucleofugality in the phenolysis of 3-nitrophenyl and 4-nitrophenyl 4-cyanophenyl thionocarbonates. Chemical Physics Letters 2013, 572, 130-135. DOI: 10.1016/j.cplett.2013.04.002
  • Soto-Delgado, J.; Bahamonde-Padilla, V.; Araya-Maturana, R.; Weiss-López, B. E., On the mechanism of biological activity of hydroquinone derivatives that inhibit tumor cell respiration. A theoretical study. Computational and Theoretical Chemistry 2013, 1013, 97-101. DOI: 10.1016/j.comptc.2013.03.007
  • Fuentealba, P.; Cárdenas, C., On the exponential model for energy with respect to number of electrons. Journal of Molecular Modeling 2013, 19, 2849-2853. DOI: 10.1007/s00894-012-1708-5
  • Moura, L.; Mishra, M.; Bernales, V.; Fuentealba, P.; Padua, A. A. H.; Santini, C. C.; Costa Gomes, M. F., Effect of unsaturation on the absorption of ethane and ethylene in imidazolium-based ionic liquids. Journal of Physical Chemistry B 2013, 117, 7416-7425. DOI: 10.1021/jp403074z
  • Pavez, P.; Millán, D.; Morales, J. I.; Castro, E. A.; López A, C.; Santos, J. G., Mechanisms of degradation of paraoxon in different ionic liquids. Journal of Organic Chemistry 2013, 78, 9670-9676. DOI: 10.1021/jo401351v
  • Soto-Delgado, J.; Sáez, J. A.; Tapia, R. A.; Domingo, L. R., Theoretical study on the molecular mechanism of the [5 + 2] vs. [4 + 2] cyclization mediated by Lewis acid in the quinone system. Organic and Biomolecular Chemistry 2013, 11, 8357-8365. DOI: 10.1039/c3ob41860j
  • Pérez, E. G.; Ocampo, C.; Feuerbach, D.; López, J. J.; Morelo, G. L.; Tapia, R. A.; Arias, H. R., Novel 1-(1-benzyl-1H-indol-3-yl)-N,N,N-trimethylmethanaminium iodides are competitive antagonists for the human α4β2 and α7 nicotinic acetylcholine receptors. MedChemComm 2013, 4, 1166-1170. DOI: 10.1039/C3MD00042G
  • Moreno, D. R. R.; Giorgi, G.; Salas, C. O.; Tapia, R. A., New short strategy for the snthesis of the dibenz[b,f]oxepins scaffold. Molecules 2013, 18, 14797-14806. DOI: 10.3390/molecules181214797
  • Escobar, M. A.; Jara, D. H.; Tapia, R. A.; Lemus, L.; Fröhlich, R.; Guerrero, J.; Rojas, R. S., Copper(I) complexes bases on a new indazol-4,7-dione ligand. Polyhedron 2013, 62, 66-74. DOI: 10.1016/j.poly.2013.06.020
  • Faundez-Parraguez, M.; Farias-Rabelo, N.; Gonzalez-Gutierrez, J. P.; Etcheverry-Berrios, A.; Alzate-Morales, J.; Adasme-Carreño, F.; Varas, R.; Bermudez, I.; Iturriaga-Vasquez, P., Neonicotinic analogues: Selective antagonists for α4β2 nicotinic acetylcholine receptors. Bioorganic and Medicinal Chemistry 2013, 21, 2687-2694. DOI: 10.1016/j.bmc.2013.03.024
  • Plaza, A.; Merlet, G.; Hasanoglu, A.; Isaacs, M.; Sanchez, J.; Romero, J., Separation of butanol from ABE mixtures by sweep gas pervaporation using a supported gelled ionic liquid membrane: Analysis of transport phenomena and selectivity. Journal of Membrane Science 2013, 444, 201-212. DOI: 10.1016/j.memsci.2013.04.034
  • Díaz, C.; García, C.; Iturriaga-Vásquez, P.; Aguirre, M. J.; Muena, J. P.; Contreras, R.; Ormazábal-Toledo, R.; Isaacs, M., Experimental and theoretical study on the oxidation mechanism of dopamine in n-octyl pyridinium based ionic liquids-carbon paste modified electrodes. Electrochimica Acta 2013, 111, 846-854. DOI: 10.1016/j.electacta.2013.08.103
  • Stoll, H.; Fuentealba, P.; Von Szentpály, L., Comment on “going beyond the frozen core approximation: Development of coordinate-dependent pseudopotentials and application to Na2 +” . Journal of Chemical Physics 2013, 139. DOI: 10.1063/1.4823832

2012

  • García, C.; Ferraudi, G.; Lappin, A. G.; Isaacs, M., Synthesis, spectral, electrochemical and flash photolysis studies of Fe(II), Ni(II) tetrapyridylporphyrins coordinated at the periphery with chromium(III) phenanthroline complexes. Inorganica Chimica Acta 2012, 386, 73-82. DOI: 10.1016/j.ica.2012.02.023
  • Cerda-Monje, A.; Aizman, A.; Tapia, R. A.; Chiappe, C.; Contreras, R., Solvent effects in ionic liquids: Empirical linear energy-density relationships. Physical Chemistry Chemical Physics 2012, 14, 10041-10049. DOI: 10.1039/c2cp40619e
  • Bernales, V. S.; Marenich, A. V.; Contreras, R.; Cramer, C. J.; Truhlar, D. G., Quantum mechanical continuum solvation models for ionic liquids. Journal of Physical Chemistry B 2012, 116, 9122-9129. DOI: 10.1021/jp304365v
  • Dreyse, P.; Quezada, D.; Honores, J.; Aguirre, M. J.; Mendoza, L.; Matsuhiro, B.; Villagra, D.; Isaacs, M., Determination of S(IV) Oxoanions at Poly[Ru(5-NO 2-Phen) 2Cl] Tetrapyridylporphyrin Glassy Carbon Modified Electrode. Electroanalysis 2012, 24, 1709-1718. DOI: 10.1002/elan.201200038
  • Millán, D.; Santos, J. G.; Castro, E. A., Kinetic study of solvent effects on the aminolysis of O-ethyl S-aryl dithiocarbonates. Journal of Physical Organic Chemistry 2012, 25, 989-993. DOI: 10.1002/poc.2988
  • Castro, E. A.; Aliaga, M. E.; Gazitúa, M.; Santos, J. G., The nucleofuge in the pyridinolysis of O-(4-nitrophenyl) S-aryl thio and dithiocarbonates. Journal of Physical Organic Chemistry 2012, 25, 994-997. DOI: 10.1002/poc.2989
  • Soto-Delgado, J.; Aizman, A.; Contreras, R.; Domingo, L., On the Catalytic Effect of Water in the Intramolecular Diels–Alder Reaction of Quinone Systems: A Theoretical Study. Molecules 2012, 17, 13687-13703. DOI: 10.3390/molecules171113687
  • Cárdenas, C.; Muñoz, F.; Muñoz, M.; Bernardin, A.; Fuentealba, P., A new isomer of C 20 and a way to a new C 240. Physical Chemistry Chemical Physics 2012, 14, 14810-14814.DOI: 10.1039/C2CP41691C
  • Ormazábal-Toledo, R.; Castro, E. A.; Santos, J. G.; Millán, D.; Cañete, A.; Contreras, R.; Campodõnico, P. R., Predicting the reaction mechanism of nucleophilic substitutions at carbonyl and thiocarbonyl centres of esters and thioesters. Journal of Physical Organic Chemistry 2012, 25, 1359-1364. DOI: 10.1002/poc.3048
  • Lagos, C.F., Araya-Secchi, R., Thomas, P., Perez-Acle, T., Tapia, R.A., Salas, C. O., Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione, Journal of Molecular Modeling 2012, 18, 2055-2064. DOI: 10.1007/s00894-011-1224-z
  • Castro,E. A., Cubillos, M., Iglesias, R., Santos, J. G., Concerted aminolysis of diaryl carbonates: Kinetic sensitivity on the basicity of the nucleophile, nonleaving group, and nucleofuge, International Journal of Chemical Kinetics 2012, 44, 604-611DOI: 10.1002/kin.20700
  • García-Beltrán, O., González, C., Pérez, E. G., Cassels, B. K., Santos, J. G., Millán, D., Mena, N., Pavez, P., Aliaga, M. E., Nucleophilic reactivity of biothiols toward coumarin-based derivatives containing a chalcone moiety, Journal of Physical Organic Chemistry 2012, 25, 946-952DOI: 10.1002/poc.2975
  • Bahamonde-Padilla, V.E; Martinez-Cifuentes, M.; Munoz-Masson, D.; Ruiz, A.; Ahumada, H.; Araya-Maturana, R.; Soto-Delgado, J.; Weiss-Lopez, B.E., Location, Orientation and Dynamics of Two Molecules with Mitochondrial Activity Dissolved in Anionic Lyomesophase. A H2-NMR and MD Study. J. Chilean Chem. Soc. 2012, 57, 1295-1300.DOI: 10.4067/S0717-97072012000300021