STRUCTURAL STUDIES OF POLYPYRROLES - OLIGOMERIZATION MECHANISM OF N-METHACRYLOYL PYRROLE


YURTSEVER E., TOPPARE L., HALLENSLEBEN M.

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol.99, no.1, pp.1-4, 1993 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Volume: 99 Issue: 1
  • Publication Date: 1993
  • Doi Number: 10.1016/0166-1280(93)87087-t
  • Journal Name: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Page Numbers: pp.1-4

Abstract

The oligomerization mechanism of N-methacryloyl pyrrole was studied using semiempirical calculations. Starting with the monomer, a large number of dimer, trimer and tetramer structures were optimized. On comparison of alpha-alpha, alpha-beta and beta-beta type pyrrole-pyrrole linkages, it was found that beta-beta type bonding is the most stable form. On average, the introduction of one alpha-type linkage requires about 5 kcal mol-1 of energy.