Browsing by Author "XX617897"
Now showing items 21-40 of 90
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Matute Morales, Ricardo (Universidad de ChileCyberDocs, 2010)
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Alzate Morales, Jans (Universidad de Chile, 2006)En esta tesis se presentan varias aproximaciones computacionales aplicadas al estudio de las interacciones proteína-ligando en el sistema enzimático CDK2/Ciclina A (Cyclin Dependent Kinase 2/Cyclin A). Los métodos ...
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Castro, Enrique A.; Campodónico, Paola R.; Contreras Ramos, Renato; Fuentealba Rosas, Patricio; Santos, José G.; Leis, J. Ramón; García Río, Luis; Sáez, José A.; Domingo, Luis R. (PERGAMON-ELSEVIER SCIENCE LTD, 2006-03-13)The reactions of quinuclidines with phenyl, 4-methylphenyl, and 4-chlorophenyl 2,4-dinitrophenyl carbonates are kinetically evaluated in aqueous solution. The Bronsted-type plots (log k(N) vs pK(a) of quinuclidinium ions) ...
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Ferez, Patricia; Toro Labbé, Alejandro; Contreras Ramos, Renato (2000)The relative gas-phase acidity of halosubstituted acetic acids CH2XCO2H, CHX2CO2H and CX3CO2H (X = F, CI, and Br) is analyzed in terms of global and local descriptors of reactivity. The model is based on the analysis of ...
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Aparicio, Felipe; Contreras Ramos, Renato; Galván, Marcelo; Cedillo, Andrés (2003)A detailed analysis of the global and local reactivity patterns of neutral and charged peroxides, including hydrogen peroxide (HOOH), peroxynitric acid (HOONO2), the peroxymonocarbonic ion (HOOCO2-), and the peroxymonosulfate ...
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Campodónico, Paola R.; Aizman, Arie; Contreras Ramos, Renato (ELSEVIER, 2006-05-10)We propose and test an empirical nucleofugality index to rank the leaving group ability of a series of molecular fragments present in nucleophilic substitution reactions of carbonyl and thiocarbonyl derivatives. The ...
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Alarcón Esposito, Jazmín; Contreras Ramos, Renato; Tapia, Ricardo A.; Campodónico, Paola R. (2016)We report an experimental study on the effect of solvents on the model SNAr reaction between 1-chloro-2,4dinitrobenzene and morpholine in a series of pure ionic liquids (IL). A significant catalytic effect is observed with ...
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Guerra, Doris; Contreras Ramos, Renato; Pérez López, Patricia; Fuentealba Rosas, Patricio (ELSEVIER, 2006-02-15)In this Letter, the mathematical expressions corresponding to the kernel, local and global spin softness have been derived, and their relationship with other indices have been explored. Introducing various spin kernels, ...
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Guerra, Doris; Castillo, Raquel; Andrés, Juan; Fuentealba Rosas, Patricio; Aizman, Arie; Contreras Ramos, Renato (ELSEVIER, 2006-06-24)We propose and test a new reactivity index tentatively called homofugality, to quantitatively rank the leaving group ability of radical fragments present in homolytic substitution reactions. The model is validated for a ...
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Lodeiro, Lucas; Contreras Ramos, Renato; Ormazábal Toledo, Rodrigo (American Chemical Society, 2018)© 2018 American Chemical Society. We report on several parameters that can be used to describe the 1-ethyl-3-methyl-4,5-(X2)imidazolium cations (where X = H, Br, and I) within the Canongia-Lopez and Padua Force Field (CL&P) ...
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HSAB analysis of charge transfer in the gas-phase acid-base equilibria of alkyl-substituted alcohols Pérez, Patricia; Toro Labbé, Alejandro; Contreras Ramos, Renato (American Chemical Society, 1999)A simple model to analyze charge redistribution associated with proton transfer (PT) reaction is derived from a classical ion transport model. The model is applied to the gas-phase acid-base equilibria of alkyl alcohols. ...
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Ormazábal Toledo, Rodrigo; Santos, José G.; Ríos, Paulina; Castro, Enrique A.; Campodónico, Paola R.; Contreras Ramos, Renato (American Chemical Society, 2013)Preferential solvation in aromatic nucleophilic substitution reactions is discussed using a kinetic study complemented with quantum chemical calculations. The model system is the reaction of a series of secondary ...
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Soto Delgado, Jorge; Aizman, Arie; Domingo, Luis R.; Contreras Ramos, Renato (Elsevier, 2010-09-29)We herein demonstrate that the global electrophilicity may be distributed into fragments within a single molecule by using an empirical partitioning scheme of the electronic chemical potential framed on the chemical ...
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Contreras Ramos, Renato; Gómez Jeria, Juan (Editorial Codelia, 1986)Self Consistent Reaction Field (SCRF) ealculations, including dielectric solvent effects, have been performed to analyze the relative stabilities of the different chernical species found in substitution reactions involving ...
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Alarcón Esposito, J.; Contreras Ramos, Renato; Campodonico, P. R. (Royal Society Chemistry, 2017)The SNAr reaction between 1-chloro-2,4-dinitrobenzene and morpholine was used as a model system to study solvation effects in a series of mixtures involving imidazolium based ionic liquids. Iso-solvation regimes (i.e. a ...
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Gazitúa, Marcela; Fuentealba Rosas, Patricio; Contreras Ramos, Renato; Ormazabal Toledo, Rodrigo (Amer Chemical Soc, 2015)We herein report on the effect that water molecules, present as impurities, in the vicinity of an ionic liquid model structure, may induce on the Lewis acidity/basicity patterns normally observed in these materials. Depending ...
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Contreras Ramos, Renato; Aizman, Arie; Tapia, Ricardo A.; Cerda Monje, Andrea (American Chemical Society, 2013)Two complementary models of Lewis molecular acidity are introduced and tested in a wide series of 45 room temperature ionic liquids (RTIL). They are defined in the context of the conceptual density functional theory. ...
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Calfuman, K.; Gallardo Fuentes, S.; Contreras Ramos, Renato; Tapia, R. A.; Campodonico, P. R. (Royal Society Chemistry, 2017)The reaction mechanism in aromatic nucleophilic substitution reactions is discussed using kinetic study complemented with quantum chemical calculations. The model system is the reaction of a series of biothiols toward ...
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Gallardo Fuentes, Sebastián; Contreras Ramos, Renato (Royal Soc Chemistry, 2015)We herein present the first in-depth theoretical study devoted to elucidate the mechanism of the reaction between 1,2,4-oxadiazole derivatives and methylhydrazine. For this purpose, the reaction between methylhydrazine ...
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San Martín Barrientos, Aurelio; Rovirosa, Juana; Carrasco, Alvaro; Orejarena, Silvia; Soto Delgado, Jorge; Contreras Ramos, Renato; Chamy, M. Cristina (Editorial Board, 2010-11-12)The sesquiterpene pacifenol is one of the main constituents of the red alga Laurencia claviformis. Earlier work on the semisynthetic derivatives of pacifenol afforded a series of halogenated sesquiterpenes. The aim of the ...