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 Hückel 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

Applications of Free Energy Calculations to Chemistry and Biology.

International audienc