Quantitative representation of reactivity, selectivity and site activation concepts in organic chemistry
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Fecha
2004
Profesor/a Guía
Facultad/escuela
Idioma
es
Título de la revista
ISSN de la revista
Título del volumen
Editor
Sociedad Chilena de Química
Nombre de Curso
Licencia CC
Licencia CC
Resumen
Reactivity, selectivity and site activation are classical concepts in chemistry which are
amenable to quantitative representation, in terms of static global, local and non local density
response functions. The use of these electronic indexes describing chemical interconversion is
developed in this work along the perspective of the pioneering work conducted in Chile by the late Professor
Fernando Zuloaga, to whom this article is dedicated in memoriam. While global responses,
represented as derivatives of the electronic energy with respect to the total number of electrons
quantitatively describe the propensity of a system to interconvert into another chemical species (chemical
reactivity), the local counterparts assesses well those regions in the molecule where the reactivity
pattern dictated by the global quantities is developed (selectivity). Site activation /deactivation may
in turn be described by the variations in the local or regional patterns of reactivity, that may be
induced by solvent effects or chemical substitution. These concepts are illustrated for a series of
chemical reactions in Organic Chemistry, including electrocyclic processes, cycloadditions and
electrophilic addition reactions. Some relationships between quantitative scales of reactivity and
reaction mechanisms are discussed.
Notas
Indexación: Scielo
Palabras clave
Química orgánica, Reactividad, Selectividad, Activación
Citación
Journal of the Chilean Chemical Society, vol. 49 n° 1, pp. 51-63, 2004.