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Alberto Baggioli, Stefano V. Meille, Guido Raos, Riccardo Po, Martin Brinkmann and Antonino Famulari Intramolecular CH/π interactions in alkylaromatics: Monomer conformations for poly(3-alkylthiophene) atomistic models International Journal of Quantum Chemistry 113

Version of Record online: 21 MAY 2013 | DOI: 10.1002/qua.24472

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A collective network of electron density delocalization effects in folded alkylaromatics gives them an edge over extended arrangements. This phenomenon is investigated in detail for the monomer of poly(3-hexylthiophene), the most commonly used semiconducting polymer. Side chain energetic and conformational aspects are explored by quantum chemical means in the long-term perspective of developing a more accurate crystal structure atomistic model for mobility and phase-transition simulations.

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