A quantum mechanical study of the electrochemical polymerization of pyrrole

Mechanism for the electrochemical polymerization of pyrrole is studied usin g accurate density functional theory; (DFT) calculations. The primary empha sis is on the structures and stability of intermediates generated during va rious mechanisms. Structures of the radical cations, which play role in rea ctions, an optimized to elucidate radical-radical and radical-neutral pathw ays. The competing probabilities of reactions between various size oligomer s are discussed in terms of their thermodynamical stability.