Turkish Journal of Chemistry
Article Title
DOI
-
Abstract
Accurate ab-inito quantum mechanical calculations of pyrrole dimers are reported. The thermodynamical stabilities of dimers with $\alpha - \alpha, \alpha - \beta$, and $\beta - \beta$ type linkages are compared in order to predict the possibilities of branching in polypyrroles. Calculations employing large basis sets and including electron correlation effects predict the $\alpha - \alpha$ dimers as the most stable form. However, an $\alpha - \beta$ type bonding requires only 1.5-2.0 kcal/mol, and the energy necessary to introduce a $\beta - \beta$ type bond is 3.6-4.0 kcal/mol. These values show that a high degree of branching is possible even at room temperatures.
First Page
87
Last Page
90
Recommended Citation
YURTSEVER, Mine and YURTSEVER, Ersin (1998) "Dimerization of Pyrrole," Turkish Journal of Chemistry: Vol. 22: No. 1, Article 11. Available at: https://journals.tubitak.gov.tr/chem/vol22/iss1/11
