A theoretical approach to the polymerization of N-pyrrolyl ethyl vinyl ether


YURTSEVER M. , TOPPARE L., Yagci Y.

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol.430, pp.171-176, 1998 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 430
  • Publication Date: 1998
  • Doi Number: 10.1016/s0166-1280(98)90235-4
  • Title of Journal : THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.171-176

Abstract

The oligomerization mechanism of N-pyrrolyl ethyl vinyl ether is studied for two different routes of polymerization by using quantum mechanical calculations. Model compounds for oligomerization between monomers and monomer-pyrrole systems are optimized fully via semiempirical methods. By comparing the enthalpy changes of these two processes, it is found that generally the binding of pyrrole groups on the carbon backbone is favoured; however, the self-polymerization is also thermodynamically competitive. These results support the previous experimental evidence. (C) 1998 Elsevier Science B.V.