Publicaciones 2011-2020

@article{RN424,
title = {Some Remarks on the Interpretation of the Local Atomic Reactivity Indices within the Klopman-Peradejordi-Gomez (Kpg) Method. I. Theoretical Analysis},
author = { J.S. Gomez-Jeria and G.A. Kpotin},
url = {/brokenurl#<Go to ISI>://WOS:000428942500075},
doi = {DOI 10.23913/ride.v9i17.395},
issn = {0975-8585},
year = {2018},
date = {2018-01-01},
journal = {Research Journal of Pharmaceutical Biological and Chemical Sciences},
volume = {9},
number = {1},
pages = {550-561},
abstract = {The Klopman-Peradejordi-Gomez method relates the variation of a biological activity, measured in vivo or in vitro, with the variation of the numerical values of a set of local atomic reactivity indices (LARIs). The introduction of local atomic reactivity indices within the Hartree-Fock scheme plus the orientational parameter of the substituents has produced excellent relationships between the electronic structure and the biological activity for many different molecules and biological measurements. Here we present a detailed analysis of how to modify the numerical values of the LARIs in order to increase the biological activity. The concept of local molecular orbital is central to this analysis.},
keywords = {atomic capacity, charge charge, chemical electrophilicity, hardness, indices, klopman-peradejordi-gomez local method, net orientational parameter, proposed qsar, reactivity reactivity, softness, superdelocalizability, tables values},
pubstate = {published},
tppubtype = {article}
}

@article{RN320,
title = {A Computational Study of Structure and Reactivity of N-Substitued-4-Piperidones Curcumin Analogues and Their Radical Anions},
author = { M. Martinez-Cifuentes and B. Weiss-Lopez and R. Araya-Maturana},
url = {/brokenurl#<Go to ISI>://WOS:000392140100052},
doi = {10.3390/molecules21121658},
issn = {1420-3049},
year = {2016},
date = {2016-01-01},
journal = {Molecules},
volume = {21},
number = {12},
abstract = {In this work, a computational study of a series of N-substitued-4-piperidones curcumin analogues is presented. The molecular structure of the neutral molecules and their radical anions, as well as their reactivity, are investigated. N-substituents include methyl and benzyl groups, while substituents on the aromatic rings cover electron-donor and electron-acceptor groups. Substitutions at the nitrogen atom do not significantly affect the geometry and frontier molecular orbitals (FMO) energies of these molecules. On the other hand, substituents on the aromatic rings modify the distribution of FMO. In addition, they influence the capability of these molecules to attach an additional electron, which was studied through adiabatic (AEA) and vertical electron affinities (VEA), as well as vertical detachment energy (VDE). To study electrophilic properties of these structures, local reactivity indices, such as Fukui (f(+)) and Parr (P+) functions, were calculated, and show the influence of the aromatic rings substituents on the reactivity of alpha,beta-unsaturated ketones towards nucleophilic attack. This study has potential implications for the design of curcumin analogues based on a 4-piperidone core with desired reactivity.},
keywords = {anion, anticancer, chemistry, computational curcumin, derivatives, in-vitro, indices, radical reactivity stability, targets},
pubstate = {published},
tppubtype = {article}
}

@article{sotodelgado2012catalytic,
title = {On the Catalytic Effect of Water in the Intramolecular Diels-Alder Reaction of Quinone Systems: A Theoretical Study},
author = { J. Soto-Delgado and A. Aizman and R. Contreras and L.R. Domingo},
url = {/brokenurl#<Go to ISI>://WOS:000311428400087},
doi = {10.3390/molecules171113687},
issn = {1420-3049},
year = {2012},
date = {2012-01-01},
journal = {Molecules},
volume = {17},
number = {11},
pages = {13687-13703},
abstract = {The mechanism of the intramolecular Diels-Alder (IMDA) reaction of benzoquinone 1, in the absence and in the presence of three water molecules, 1w, has been studied by means of density functional theory (DFT) methods, using the M05-2X and B3LYP functionals for exploration of the potential energy surface (PES). The energy and geometrical results obtained are complemented with a population analysis using the NBO method, and an analysis based on the global, local and group electrophilicity and nucleophilicity indices. Both implicit and explicit solvation emphasize the increase of the polarity of the reaction and the reduction of activation free energies associated with the transition states (TSs) of this IMDA process. These results are reinforced by the analysis of the reactivity indices derived from the conceptual DFT, which show that the increase of the electrophilicity of the quinone framework by the hydrogen-bond formation correctly explains the high polar character of this intramolecular process. Large polarization at the TSs promoted by hydrogen-bonds and implicit solvation by water together with a high electrophilicity-nucleophilicity difference consistently explains the catalytic effects of water molecules.},
keywords = {catalysis, characterization, chemistry density dft dft, diels-alder difference electrophilicity, functionals, index, indices, intramolecular local molecules, polar quantitative reactions, reactivity regioselectivity, solvent, thermochemistry, water},
pubstate = {published},
tppubtype = {article}
}