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{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{RN86,
title = {Theoretical Study of the Local Reactivity of Electrophiles of the Type Mpr (3) (+) (M = Cu, Ag, Au ;R = -H, -Me, -Ph)},
author = { D. Burgos and C. Olea-Azar and F. Mendizabal},
url = {/brokenurl#<Go to ISI>://WOS:000303541900031},
doi = {10.1007/s00894-011-1213-2},
issn = {1610-2940},
year = {2012},
date = {2012-01-01},
journal = {Journal of Molecular Modeling},
volume = {18},
number = {5},
pages = {2021-2029},
abstract = {Reactivity prediction in the series of MPR (3) (+) fragments ( M = Au, Ag, Cu; R = -H, -Me, -Ph) has been achieved at the ab initio (HF and MP2) and density functional theory (B3LYP and PBE) levels. We have used global and local descriptors based on conceptual DFT such as hardness, Fukui function and electrophilicity index. For all methods and fragments, we have found an equal trend in reactivity using both the global and local electrophilicity index: QR-AuPR (3) (+) > CuPR (3) (+) a parts per thousand aEuro parts per thousand AgPR (3) (+) > NR-AuPR (3) (+) . It is also found that the electrophilicity power decreases as the volume of R increases.},
keywords = {approximation, chemistry complexes, effects, electrophile fragments, gold, hardness, quasi-relativistic reactivity, stability},
pubstate = {published},
tppubtype = {article}
}