Publicaciones 2011-2020

@article{RN421,
title = {Solvent Effect on a Model Snar Reaction in Ionic Liquid/Water Mixtures at Different Compositions},
author = { B. Sanchez and C. Calderon and C. Garrido and R. Contreras and P.R. Campodonico},
url = {/brokenurl#<Go to ISI>://WOS:000435298100034},
doi = {10.1039/c7nj04820c},
issn = {1144-0546},
year = {2018},
date = {2018-01-01},
journal = {New Journal of Chemistry},
volume = {42},
number = {12},
pages = {9645-9650},
abstract = {The reaction of phenyl 2,4,6-trinitrophenyl ether and piperidine was kinetically evaluated in BMIMBF4/water mixtures as the reaction media. This study shows the dramatic effect of the mixture composition on the reacting pair and its reaction rate, highlighting two strongly demarcated zones. The first one, rich in water, is characterized by strong variations in the rate coefficient values, suggesting the presence of preferential solvent effects in the aqueous phase. The second zone shows high rate coefficient values independent of the composition of the solvent mixture, suggesting predominant anion solvent effects. These results were validated using fluorescence spectroscopy and the Kamlet-Taft parameter.},
keywords = {aromatic binary-mixtures, catalysis, kinetics liquids, mixed-solvents, molecules, nitro-group, nucleophilic-substitution, preferential solvation, water},
pubstate = {published},
tppubtype = {article}
}

@article{RN273,
title = {Changes in the Snar Reaction Mechanism Brought About by Preferential Solvation},
author = { J. Alarcon-Esposito and R.A. Tapia and R. Contreras and P.R. Campodonico},
url = {/brokenurl#<Go to ISI>://WOS:000365328000069},
doi = {10.1039/c5ra20779g},
issn = {2046-2069},
year = {2015},
date = {2015-01-01},
journal = {Rsc Advances},
volume = {5},
number = {120},
pages = {99322-99328},
abstract = {We herein report an experimental and theoretical study on preferential solvation effects for the reactions of 1-fluoro and 1-chloro-2,4-dinitrobenzene towards morpholine in acetonitrile, water and mixtures of them of varying compositions. A detailed kinetic study opens the possibility of analyzing preferential solvation and reaction rates. The kinetic study was complemented with an exploration of the potential energy surface in order to analyze the nature of the molecular interactions. For the fluorine derivative, this analysis reveals that the solvation of the TS in the mode TS1F-water/MeCN clearly outweighs the solvation of TS1F-MeCN/water, thereby suggesting that there is preferential solvation in favor of the aqueous phase.},
keywords = {aminolysis, benzenesulfonates, binary ionic liquids, mixtures, molecules, nucleophilic-substitution pathways reactions, regioselectivity, secondary-amines, solvent},
pubstate = {published},
tppubtype = {article}
}

@article{RN252,
title = {Interaction of Ld14 and Tio2 in Dye-Sensitized Solar-Cells (Dssc): A Density Functional Theory Study},
author = { F. Mendizabal and A. Lopez and R. Arratia-Perez and G. Zapata-Torres},
url = {/brokenurl#<Go to ISI>://WOS:000361576000017},
doi = {10.1016/j.comptc.2015.08.005},
issn = {2210-271x},
year = {2015},
date = {2015-01-01},
journal = {Computational and Theoretical Chemistry},
volume = {1070},
pages = {117-125},
publisher = {2015 Elsevier B.V.},
abstract = {The interaction and electron injection processes of the LD14 dye on TiO2 cluster (anatase phase) in dyesensitized solar cells (DSSCs) have been studied through calculations based on density functional theory (DFT) at the B3LYP, PBE and TPSS levels along with dispersion effects. The interaction of the LD14 dye with the TiO2 clusters was quantified using the DFT-D3 levels. The TDDFT calculations with the B3LYP-D3 in phase solvent (THF) in the LD14 and LD14-TiO2 models are the most suitable for describing the observed absorption energy bands. The free energy changes for electron injection support the better performance of LD14 on the TiO2 clusters.},
keywords = {coordination electronic-structure, energies, energy-levels, ld14-tio2 model, molecules, organic-dyes, performance, porphyrin properties, pseudopotentials sensitizers, spectroscopic spectrum, surface, tddft},
pubstate = {published},
tppubtype = {article}
}

@article{RN163,
title = {Hydrogen Bond Contribution to Preferential Solvation in Snar Reactions},
author = { R. Ormazabal-Toledo and J.G. Santos and P. Rios and E.A. Castro and P.R. Campodonico and R. Contreras},
url = {/brokenurl#<Go to ISI>://WOS:000319649800012},
doi = {10.1021/jp4005295},
issn = {1520-6106},
year = {2013},
date = {2013-01-01},
journal = {Journal of Physical Chemistry B},
volume = {117},
number = {19},
pages = {5908-5915},
abstract = {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 alicyclic amines toward phenyl 2,4,6-trinitrophenyl ether in aqueous ethanol mixtures of different compositions. From solvent effect studies, it is found that only piperidine is sensitive to solvation effects, a result that may be traced to the polarity of the solvent composition in the ethanol/water mixture, which points to a specific electrophilic solvation in the aqueous phase.},
keywords = {amines aromatic behavior, binary chemical ether, kinetics, mixtures, molecules, nucleophilic-substitution, piperidine, probes, solvent},
pubstate = {published},
tppubtype = {article}
}

@article{mendizabal2011theoretical,
title = {Theoretical Study of the Protonation of [Pt-3(Mu-L)(3)(L ')(3)] (L = Co, So2, Cnh; L ' = Ph3, Cnh)},
author = { F. Mendizabal and D. Donoso and D. Burgos},
url = {/brokenurl#<Go to ISI>://WOS:000295831700035},
doi = {10.1016/j.cplett.2011.08.068},
issn = {0009-2614},
year = {2011},
date = {2011-01-01},
journal = {Chemical Physics Letters},
volume = {514},
number = {4-6},
pages = {374-378},
publisher = {2011 Elsevier B. V.},
abstract = {Ab initio calculations suggest that a series of clusters of the [Pt-3(mu-L)(3)(L')(3)(mu(3)-H](+) type (L = CO, SO2, CNH; L' = PH3, CNH) are stable. We have studied these clusters at the HF, MP2, B3LYP, PBE and TPSS theory levels. The magnitude of the interaction energies and distances indicates a substantial covalent character of the Pt-3-H bond, confirmed by orbital diagrams. In addition, the Fukui index of electrophilic attack and electrophilicity index on the unprotonated clusters were used to explore possible sites where chemical reactivity may play a role.},
keywords = {approximation, chemistry, cluster complexes, electrophilicity hydride, index, molecules, systems, units},
pubstate = {published},
tppubtype = {article}
}