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| Natura: | Artículo científico |
| Lingua: | en |
| Pubblicazione: |
Sociedad Química de México
2012
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| Accesso online: | https://www.redalyc.org/articulo.oa?id=47524533005 |
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Sommario:
- A Local Extension of the Electrophilicity Index Concept Andrés Cedillo Renato Contreras Multidisciplinaria (Ciencias Naturales y Exactas) Electrophilicity Local Descriptors Chemical Reactivity Density Functional Theory 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. 2012 artículo científico 1870-249X https://www.redalyc.org/articulo.oa?id=47524533005 en http://www.redalyc.org/revista.oa?id=475 Journal of the Mexican Chemical Society application/pdf Sociedad Química de México Journal of the Mexican Chemical Society (México) Num.3 Vol.56