Dimerization of Pyrrole
Authors : Mine Yurtsever
Pages : 87-90
View : 8 | Download : 5
Publication Date : 9999-12-31
Article Type : Makaleler
Abstract :Accurate ab-inito quantum mechanical calculations of pyrrole dimers are reported. The thermodynamical stabilities of dimers with a - a, a - b, and b - b 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 a - a dimers as the most stable form. However, an a - b type bonding requires only 1.5-2.0 kcal/mol, and the energy necessary to introduce a b - b type bond is 3.6-4.0 kcal/mol. These values show that a high degree of branching is possible even at room temperatures.Keywords : Turk. J. Chem., 22, (1998), 87-90. Full text: pdf Other articles published in the same issue: Turk. J. Chem., vol.22, iss.1.