Publicaciones 2011-2020

@article{RN343,
title = {Theoretical Insights into the Regioselectivity of a Pictet-Spengler Reaction: Transition State Structures Leading to Salsolinol and Isosalsolinol},
author = { I. Almodovar and M.C. Rezende and B.K. Cassels and M. Garcia-Arriagada},
url = {/brokenurl#<Go to ISI>://WOS:000406979900005},
doi = {10.1002/poc.3666},
issn = {0894-3230},
year = {2017},
date = {2017-01-01},
journal = {Journal of Physical Organic Chemistry},
volume = {30},
number = {8},
abstract = {The mechanism of the cyclization step of the Pictet-Spengler reaction between acetaldehyde and dopamine to give salsolinol and isosalsolinol was studied computationally, using density functional theory. The preferential formation in acidic media of salsolinol, the product of para-cyclization, and the requirement of a neutral pH for the formation of the ortho-cyclized isosalsolinol are explained in terms of 2 different mechanistic routes with an iminium ion or a phenolate-iminium zwitterion as starting reactants.},
keywords = {borylation, calculations, catalyzed condensation, density-functional-approach, derivatives dft dopamine, frontier-electron isosalsolinol, mechanism, norcoclaurine of pictet-spengler regioselectivity, salsolinol, synthase, tautomerism, theory},
pubstate = {published},
tppubtype = {article}
}

@article{RN327,
title = {On the Mechanism of Co2 Electro-Cycloaddition to Propylene Oxides},
author = { S. Gallardo-Fuentes and R. Contreras and M. Isaacs and J. Honores and D. Quezada and E. Landaeta and R. Ormazabal-Toledo},
url = {/brokenurl#<Go to ISI>://WOS:000389089200013},
doi = {10.1016/j.jcou.2016.06.007},
issn = {2212-9820},
year = {2016},
date = {2016-01-01},
journal = {Journal of Co2 Utilization},
volume = {16},
pages = {114-120},
publisher = {2016 Elsevier Ltd.},
abstract = {We herein present a systematic study on the mechanism of CO2 electro-cycloaddition to propylene oxide, using both experimental and theoretical procedures. The study considers the analysis of mild and sustainable conditions to obtain cyclic carbonates from CO2 recycling. Within the electrochemical approach, the application of an overpotential in the reaction enhances the reaction yield significantly with respect to the thermal pathway. The quantum-mechanical approach provides relevant information about the reaction mechanism. Specifically, the use of the Lewis acid catalyst Mg2+ in the presence of the [C(4)C(1)Im][Br] ionic liquid provides the best condition for the electro-synthesis. The theoretical predictions were confirmed by a new set of experiments.},
keywords = {atmospheric calculations, capture carbonate catalyst co2 co2, complexes, conversion, cyclic density dioxide, efficient electro-cycloaddition, electrochemical functional high-capacity, ionic liquids, mechanism, reaction recovery, reduction, salen synthesis, system},
pubstate = {published},
tppubtype = {article}
}

@article{RN272,
title = {Quantitative Characterization of the Global Philicity Patterns of Common Diene/Dienophile Pairs in Cycloaddition Reactions Ii: The Interacting Pair Model},
author = { C. Perez-Mendez and R. Contreras},
url = {/brokenurl#<Go to ISI>://WOS:000351790700004},
doi = {10.1016/j.tetlet.2015.01.199},
issn = {0040-4039},
year = {2015},
date = {2015-01-01},
journal = {Tetrahedron Letters},
volume = {56},
number = {14},
pages = {1767-1770},
publisher = {2015 Elsevier Ltd.},
abstract = {We present a unified model of electrophilicity and nucleophilicity that considers the electrophile/nucleophile pair in an interacting regime, thereby avoiding the arbitrariness of defining them as the opposite ends of a unique reactivity scale. The model is validated against rate coefficients for the cycloaddition of azomethine ylides towards substituted acetylenes and Michael addition of a series of 1-(X-substituted pheny1)-2-propyn-1-ones towards hydrazine.},
keywords = {amines, charge cycloaddition, diels-alder electronegativity, electrophilicity, hardness, mechanism, michael nucleophilicity, reactions, reactivity},
pubstate = {published},
tppubtype = {article}
}

@article{RN157,
title = {On the Mechanism of Biological Activity of Hydroquinone Derivatives That Inhibit Tumor Cell Respiration. A Theoretical Study},
author = { J. Soto-Delgado and V.E. Bahamonde-Padilla and R. Araya-Maturana and B. Weiss-Lopez},
url = {/brokenurl#<Go to ISI>://WOS:000319102800015},
doi = {10.1016/j.comptc.2013.03.007},
issn = {2210-271x},
year = {2013},
date = {2013-01-01},
journal = {Computational and Theoretical Chemistry},
volume = {1013},
pages = {97-101},
publisher = {2013 Elsevier B.V.},
abstract = {A simple mechanism to understand the biological activity of a series of hydroquinone derivatives is proposed. To validate this proposition Gibbs free energies of formation of the different species involved were calculated. The calculations were performed using density functional theory (DFT) at B3LYP/6-31++G(2df,p) level of theory, including solvation effect. The results show that two important variables to examine are the equilibrium phenol-phenoxide and the solvation energy of neutral species, since the balance between both variables affects the capability of the molecules to cross membranes. Once the molecule crossed the membrane, the formation of radical species shows a qualitative correlation with the magnitude of IC50 values. This provides a reasonable criterion to search for more efficient anticancer drug.},
keywords = {alpha-tocopheryl antioxidant, antitumoral calculation, cancer, cell dft drugs, generation, growth, hydroquinone, in-vivo, mechanism, mitochondria, oxidation, pathways respiration, semiquinone, succinate, targeting tumor},
pubstate = {published},
tppubtype = {article}
}

@article{RN136,
title = {Large Directional Conductivity Change in Chemically Stable Layered Thin Films of Vanadium Oxide and a 1d Metal Complex},
author = { C. Glynn and D. Thompson and J. Paez and G. Collins and E. Benavente and V. Lavayen and N. Yutronic and J.D. Holmes and G. Gonz\'{a}lez and C. O'dwyer},
url = {/brokenurl#<Go to ISI>://WOS:000323578000011},
doi = {10.1039/c3tc31104j},
issn = {2050-7526},
year = {2013},
date = {2013-01-01},
journal = {Journal of Materials Chemistry C},
volume = {1},
number = {36},
pages = {5675-5684},
abstract = {Electroactive hybrid and layered oxides and related materials where the inorganic phase is the host, offering the conductivity characteristics of semiconductors, have been used in thin film transistors and related electronic devices where the host-guest interaction offered conductivity with improved processability. We describe the synthesis and characterization of a nanocomposite that shows large conductivity anisotropy when deposited as a thin film. We prepared the material by inserting quasi 1-dimensional potassium tetracyanoplatinate metal complexes with insulating electrical properties in between stacked nanosheets of vanadium oxide xerogels. Detailed structural and compositional analysis using transmission electron microscopy and X-ray photoelectron spectroscopy confirms that the hybrid material forms from a topotactic reaction and the framework of the layered host oxide structure is maintained. The hybrid film demonstrates a similar to 1000-fold conductivity change between transport parallel and perpendicular to the film at room temperature. Temperature dependent transport measurements confirm Ohmic conduction perpendicular to the stack and small polaron hopping conduction parallel to the layering direction of the film. The conductivity anisotropy and simple synthesis demonstrate that nanostructured layered hybrids can provide alternative materials for thin film complementary logic and resistive memory.},
keywords = {charge hybrid intercalation, low-temperature, materials, mechanism, nanocomposites, nanostructures, sol-gel, transport, v2o5},
pubstate = {published},
tppubtype = {article}
}