COMPUTER MODELING OF THE ACTIVATION PROCESSES OF THE AROMATIC NUCLEOPHILIC-SUBSTITUTION MECHANISM

The activation processes of aromatic nucleophilic substitution mechanism (either by nitro groups or by coordination to the Cr(CO)3 moiety) are investigated using a new molecular graphics technique, based on the evaluation of a local reactivity index made of intermolecular energies calculated from extended Huckel wavefunctions. In order to facilitate the interpretation, the reactivity index is represented using computer graphics techniques as three-dimensional models generated from isoenergy contour surfaces. The results lead to a clear understanding of the activation processes of the substitution mechanism.