EMPIRICAL MODELS OF REACTIVITY: RESULTS, PROBLEMS AND PERSPECTIVES.
Renato R. Contreras
Theoretical Chemistry Group
Faculty of Sciences
Universidad de Chile, Santiago, Chile
Lundi 25 mai 2009, 11h00
The impact that the reactivity indexes defined within the frame of the
empirical density functional theory have had on the description of chemical
reactivity is revised and illustrated for a series of organic reactions.
Extensions of the electrophilicity index allow both, nucleofugality and
selectivity concepts to be defined in a more quantitative way. The role of
the solvent on the reaction profiles will also be briefly discussed.