Home – Home – Jornals – Journal of Structural Chemistry 2010 number 6

The anionic copolymerization of styrene with nonpolar monomers (butadiene and isoprene) is studied theoretically and experimentally. The known problem of activity transformation, when the monomer more active in homopolymerization becomes less active in copolymerization, is considered. This problem has not previously been solved by traditional theory methods. The structure of complexes of living polymers with monomer molecules and the reaction activation energy are ab initio calculated. The activity of the monomer is shown to be determined by the energy of the electronically excited state of the reactive complex between the monomer molecules and the growing active center.