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 (SCI-Expanded) identifier identifier

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.