The Fukui function of an atom in a molecule: A criterion to characterize the reactive sites of chemical species

  • Francisco Méndez
  • José l Gázquez


The principle of hard and soft acids and bases is interpreted as the result of two opposing tendencies, one related to the charge transfer process (chemical potential equalization principle), and the other one related to the reshuffling of the electronic density (maximum hardness or minimum softness principle). A local version of the principle is elucidated by assuming that these tendencies are dominated by the local properties rather than by the global properties of the molecule. This principle is used together with the Fukui function of the atoms in the molecule to characterize the reactive sites. The results presented for the nucleophilic addition to the pyridinium ion, and for the electrophilic substitution on pyridine oxide show the usefulness of these concepts in describing the inherent reactivity of chemical species.


Fukui function hard and soft acids and bases pyridinium ion 


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Copyright information

© Indian Academy of Sciences 1994

Authors and Affiliations

  • Francisco Méndez
    • 1
  • José l Gázquez
    • 1
  1. 1.Departamento de Quimica, División de Ciencias Básicas e IngenieriaUniversidad Autonoma Metropolitana-IztapalapaMéxicoMexico

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