Nanotech 2010

Electronic Properties and Transitions States involved in the Pyrrole Oligomerization

A. Cuán, C.M. Cortés-Romero, M.T. Ramírez-Silva, M.A. Romero-Romo, M.E. Palomar-Pardavé
Metropolitan Autonomous University- Azcapotzalco, MX

Keywords: pyrrole, oxidation, electrochemical polymerization, DFT, solvent effect


The electrochemical pyrrole polymerization mechanism at initial stages is theoretically studied through sequential monomer units coupling to obtain 2 to 9 oligomer formation. The transitions states involved in the initial stages give the sequential growing of the oligomers and the electronic properties dependence. The relevance of these oligomers lies on their solubility in water as well as on the influence in uniformity of the final polymer film. The dependence of the growing chain electronic properties has been studied by the Polarizable Continuum Method (PCM) taking into account the influence of water as solvent effect.
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