Regensburg 2016 – wissenschaftliches Programm
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 30: Poster: Organic Electronics and Photovoltaics
CPP 30.2: Poster
Dienstag, 8. März 2016, 18:15–21:00, Poster B2
Conformational preferences of conjugated benzothiadiazole-cored oligomers: the impact of through-space interactions — •Deyan Raychev1,2, Olga Guskova1,2, and Jens-Uwe Sommer1,2,3 — 1Dresden Center for Computational Materials Science, TU Dresden — 2IPF Dresden — 3Institute of Theoretical Physics, TU Dresden
Symmetrical benzothiadiazole-cored oligomers with thiophene or furan rings are widely used in experiments as structural blocks for organic electronics. Along with chemical composition, the molecular conformation plays a crucial role in crystal packing/self-assembly of these building moduli in thin films. In this work, we examine the conformational preferences analyzing possible through-space interactions (S...N, O...N, S...H, O...H), steric repulsion, electrostatics and donor/acceptor orbital interactions for a series of benzothiadiazole-based conjugated oligomers using DFT calculations (with different functionals and basis sets and taking into account the effects of the medium) and NCI procedure [1].
The financial support from ESF Young Investigators Group CoSiMa (TU Dresden) is highly appreciated.
[1] J. Contreras-García et al. J. Chem. Theory Comput. 7 (3), 625-632 (2011).