QUANTUM-CHEMICAL STUDY OF THE INTERACTION OF MODEL FREE-RADICAL AND FREE IONIC ACTIVE-SITES WITH STYRENE

The efficiency of the interaction of styrene with model active sites ( AS) CH3., CH3- and CH3+ was investigated by the MNDO method. The compa rison of the enthalpies of these reactions has led to the following re activity series of the above AS: CH3- > CH3+ >> CH3.. Much lower react ivity of CH3. than that of two other AS is considered to be a conseque nce of a strong polarization of the monomer approaching to the ionic A S. This conclusion is in accordance with the considerable charge trans fer accompanying the reaction of styrene with CH3- and CH3+, being abs ent in the case AS = CH3..