QUANTUM-CHEMICAL STUDY OF THE REACTION-ME CHANISM IN THE SYSTEM ACRYLONITRILE POLYVINYL ACETATE ACTIVATED BY N-BUTYLLITHIUM

The MNDO method was used to characterize the energy of intramolecular cyclization of the model active center of acrylonitrile, NC(CH2)5Li, f ree from additional ligands as well as in the complexes NC(CH2)5Li . x HCHO, where x = 1, 2 and 3. The energy preference of folded conformati on of the initial compound decreases markedly in complex with one and two molecules of HCHO. In complex with three molecules of HCHO, the un folded conformation of the active center is more favorable. A possible cause of the suppression of spontaneous deactivation, typical for ani onic acrylonitrile chains, in the synthesis of grafted copolymers in t he acrylonitrile-polyvinyl acetate system activated by n-butyllithium is discussed on the basis of the results obtained.