A THEORETICAL APPROACH TO THE POLYMERIZATION OF N-PYRROLYL ETHYL VINYL ETHER

The oligomerization mechanism of N-pyrrolyl ethyl vinyl ether is studi ed for two different routes of polymerization by using quantum mechani cal calculations. Model compounds for oligomerization between monomers and monomer-pyrrole systems are optimized fully via semiempirical met hods. By comparing the enthalpy changes of these two processes, it is found that generally the binding of pyrrole groups on the carbon backb one is favoured; however, the self-polymerization is also thermodynami cally competitive. These results support the previous experimental evi dence. (C) 1998 Elsevier Science B.V.