Publicaciones 2011-2020

@article{RN420,
title = {Activation of Electrophile/Nucleophile Pair by a Nucleophilic and Electrophilic Solvation in a Snar Reaction},
author = { B. Sanchez and C. Calderon and R.A. Tapia and R. Contreras and P.R. Campodonico},
url = {/brokenurl#<Go to ISI>://WOS:000447985400001},
doi = {10.3389/fchem.2018.00509},
issn = {2296-2646},
year = {2018},
date = {2018-01-01},
journal = {Frontiers in Chemistry},
volume = {6},
abstract = {Nucleophilic aromatic substitution reactions of 4-chloroquinazoline toward aniline and hydrazine were used as a model system to experimentally show that a substrate bearing heteroatoms on the aromatic ring as substituent is able to establish intramolecular hydrogen bond which may be activated by the reaction media and/or the nature of the nucleophile.},
keywords = {anion aromatic-substitution catalysis, effect, effects, electronic ionic liquids, mixtures, organic-reactions, potentials preferential reactions, secondary-amines, solvation, solvent solvent, temperature theory},
pubstate = {published},
tppubtype = {article}
}

@article{RN224,
title = {Mechanistic Pathways of Aromatic Nucleophilic Substitution in Conventional Solvents and Ionic Liquids},
author = { M. Gazitua and R.A. Tapia and R. Contreras and P.R. Campodonico},
url = {/brokenurl#<Go to ISI>://WOS:000336821000059},
doi = {10.1039/c4nj00130c},
issn = {1144-0546},
year = {2014},
date = {2014-01-01},
journal = {New Journal of Chemistry},
volume = {38},
number = {6},
pages = {2611-2618},
abstract = {Solvation effects on the reaction mechanism of the title reactions have been kinetically evaluated in 21 conventional solvents and 17 ionic liquids. Solvent polarity affects the catalyzed and non-catalyzed SNAr pathways differently. The ambiphilic character of water and formamide, which act as a hydrogen bond donor/acceptor, induces nucleophilic activation at the nitrogen center of the nucleophile. The ionic liquid EMIMDCN appears to be the best solvent for the SNAr route probably due to the high polarizability of the dicyanamide anion.},
keywords = {aminolysis aryl azides, benzenesulfonates, kinetics, rationalization, regioselectivity, secondary-amines, solvation},
pubstate = {published},
tppubtype = {article}
}

@article{RN106,
title = {Solvent Effects in Ionic Liquids: Empirical Linear Energy-Density Relationships},
author = { A. Cerda-Monje and A. Aizman and R.A. Tapia and C. Chiappe and R. Contreras},
url = {/brokenurl#<Go to ISI>://WOS:000305890300028},
doi = {10.1039/c2cp40619e},
issn = {1463-9076},
year = {2012},
date = {2012-01-01},
journal = {Physical Chemistry Chemical Physics},
volume = {14},
number = {28},
pages = {10041-10049},
abstract = {Multiparameter linear energy-density relationships to model solvent effects in room temperature ionic liquids (RTILs) are introduced and tested. The model incorporates two solvent dependent and two specific solute-solvent parameters represented by a set of electronic indexes derived from the conceptual density functional theory. The specific solute-solvent interactions are described in terms of the electronic chemical potential for proton migration between the anion or cation and the transition state structure of a specific reaction. These indexes provide a quantitative estimation of the hydrogen bond (HB) acceptor basicity and the hydrogen bond donor acidity of the ionic solvent, respectively. A sound quantitative scale of HB strength is thereby obtained. The solvent dependent contributions are described by the global electrophilicity of the cation and nucleophilicity of the anion forming the ionic liquid. The model is illustrated for the kinetics of cycloaddition of cyclopentadiene towards acrolein. In general, cation HB acidity outweighs the remaining parameters for this reaction.},
keywords = {ab-initio, catalysis, dielectric-constant, diels-alder electrophilicity field-theory, functional index, models molecular-dynamics, reaction, solvation, static theory},
pubstate = {published},
tppubtype = {article}
}