Publicaciones 2011-2020

@article{RN107,
title = {A Local Extension of the Electrophilicity Index Concept},
author = { A. Cedillo and R. Contreras},
url = {/brokenurl#<Go to ISI>://WOS:000311506100005},
issn = {1870-249x},
year = {2012},
date = {2012-01-01},
journal = {Journal of the Mexican Chemical Society},
volume = {56},
number = {3},
pages = {257-260},
abstract = {A local measure of the electrophilicity has been recently proposed to analyze the chemical reactivity of several kinds of molecules. In this work a theoretical rationalization of the local extension is proposed following the quantitative definition of the molecular electrophilic power and a variational method for the distribution of the transferred charge. A condensation scheme to atoms or fragments follows from its relation to the Fukui function and the local softness. Differences between these quantities are discussed and they are tested in a model system. The analysis shows that the local electrophilicity is more appropriate to describe differences among a set of substituted molecules.},
keywords = {chemical chemical-reactivity, concept, density density-functional descriptors, electrophilicity, fukui function, functional hardness, intermolecular local parameter philicity reactivity, selectivity, softness, theory},
pubstate = {published},
tppubtype = {article}
}