Abstract

GAZQUEZ, José L.. Perspectives on the Density Functional Theory of Chemical Reactivity. J. Mex. Chem. Soc [online]. 2008, vol.52, n.1, pp.3-10. ISSN 1870-249X.

A brief perspective of the development of the density functional theory of chemical reactivity since the identification of the chemical potential with the electronegativity in 1978 is presented. The reactivity concepts are examined together with the chemical principles associated with them. Then, the interaction energy between a nucleophile and an electrophile is analyzed in order to illustrate the relevance of these concepts to characterize global reactivity and site selectivity trends.

Keywords : Density functional theory; electronegativity; chemical potential; hardness; Fukui function; dual descriptor.

        · abstract in Spanish     · text in English     · English ( pdf )