STRUCTURAL STUDIES OF POLYPYRROLES - OLIGOMERIZATION MECHANISM OF N-METHACRYLOYL PYRROLE
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, cilt.99, sa.1, ss.1-4, 1993 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 99 Sayı: 1
- Basım Tarihi: 1993
- Doi Numarası: 10.1016/0166-1280(93)87087-t
- Dergi Adı: THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Sayfa Sayıları: ss.1-4
- Orta Doğu Teknik Üniversitesi Adresli: Evet
Özet
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.