Structural studies of polypyrroles - II. A Monte Carlo growth approach to the branch formation

A simulation technique which is based on quantum mechanically generated pro bability distributions of alpha alpha, alpha beta and beta beta type linkag es in polypyrroles is presented and applied for a statistical analysis of t he growth process. The results show that the branching occur even at very s hort chains. The extent of the branching does not depend on the chain lengt h and it is a slowly varying function of the temperature. At room temperatu res, 20-25% deviations from the linearity is observed which is consistent w ith the experimental observations. (C) 1999 Elsevier Science S.A. All right s reserved.