Abstract

CEDILLO, Andrés  and  CONTRERAS, Renato. A Local Extension of the Electrophilicity Index Concept. J. Mex. Chem. Soc [online]. 2012, vol.56, n.3, pp.257-260. ISSN 1870-249X.

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 Reactivity; Local Descriptors; Electrophilicity; Density Functional Theory.

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