Department of Chemistry2024-11-0920010379-677910.1016/S0379-6779(00)00840-72-s2.0-0035867696http://dx.doi.org/10.1016/S0379-6779(00)00840-7https://hdl.handle.net/20.500.14288/14298Mechanism for the electrochemical polymerization of pyrrole is studied using accurate density functional theory; (DFT) calculations. The primary emphasis is on the structures and stability of intermediates generated during various mechanisms. Structures of the radical cations, which play role in reactions, an optimized to elucidate radical-radical and radical-neutral pathways. The competing probabilities of reactions between various size oligomers are discussed in terms of their thermodynamical stability.Materials sciencesMultidisciplinary design optimizationPhysicsCondensed matterPolymersConference proceeding168741500098Q29857