Pi-stacking in charged thiophene oligomers

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The pi-stacking of oxidized thiophene oligomers is investigated using ab-initio quantum chemistry methods. Dimers of singly-charged oligothiophenes are found to be unstable in the gas phase, but can be stabilized as bound dications in the singlet state by a polarizable solvent such as acetonitrile. Our calculations provide a detailed description of the mechanisms and the energetics involved in the dimerization phenomenon, and highlight the role and importance of the environment in the stabilization of the stacks. The need for accurate treatments of electronic correlations and of solvation effects for a realistic description of these materials is underscored.
17 pages, 6 figures. Accepted for publication in the Journal of Physical Chemistry B

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Materials Science, Soft Condensed Matter

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http://salesiana.dossiersoluciones.com/handle/123456789/24854

Consulte el texto completo en el siguiente enlace:

https://arxiv.org/abs/cond-mat/0409328
 http://arxiv.org/abs/cond-mat/0409328

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arXiv