DESARROLLO DE LOS ÍNDICES DE PODER ELECTROFÍLICO Y NUCLEOFÍLICO DENTRO DEL MARCO CONCEPTUAL DE LA TEORÍA DEL FUNCIONAL DE LA DENSIDAD

In this work, the electrophilic and nucleophilic power indices were developed in the basis of canonical and grand canonical ensembles respectively, also local versions of these indices has been derived in analogy to philicity concept by Chattaraj. It can be observed that local electrophilic power and local nucleophilic power contain a third order response function, namely the hyperhardness, which recently has been considered for its chemical relevance. Also, the reactivity indices proposed here were tested by predicting the relative reactivity of molecules within three series of compounds (but...