Abstract
AbstractAb initio calculations show that a neutral polypyrrole chain in the ground state assumes a helical shape resulting from a novel bending mechanism, while upon oxidation the chain becomes planar within the polarons, an effect due to enhanced inter‐ring π bonding. This polaron‐induced conformation change leads to an intrinsic potential for inducing macroscopic strains in the single chain, with implications for further theoretical studies and experiments. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005
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