Publication: Dimerization of pyrrole
Files
Program
KU-Authors
KU Authors
Co-Authors
Yurtsever, Mine
Advisor
Publication Date
1998
Language
English
Type
Journal Article
Journal Title
Journal ISSN
Volume Title
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.
Description
Source:
Turkish Journal of Chemistry
Publisher:
TÜBİTAK
Keywords:
Subject
Chemistry, Engineering