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


YURTSEVER M. , TOPPARE L., Yagci Y.

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, cilt.430, ss.171-176, 1998 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 430
  • Basım Tarihi: 1998
  • Doi Numarası: 10.1016/s0166-1280(98)90235-4
  • Dergi Adı: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.171-176

Özet

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.