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

---

Copy For Citation

YURTSEVER E., TOPPARE L., HALLENSLEBEN M.

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, vol.99, no.1, pp.1-4, 1993 (SCI-Expanded)

• 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 (SCI-EXPANDED), Scopus
• Page Numbers: pp.1-4
• Middle East Technical University Affiliated: Yes

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.