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A quantum mechanical study of the electrochemical polymerization of pyrrole

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Mechanism 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.

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Elsevier Science Sa

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Materials sciences, Multidisciplinary design optimization, Physics, Condensed matter, Polymers

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Synthetic Metals

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10.1016/S0379-6779(00)00840-7

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