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- Title
A Generalized Packing Model for Bulk Crystalline Regioregular Poly(3‐alkylthiophenes) with Extended Side Chains.
- Authors
Bohle, Anne; Dudenko, Dmytro; Koenen, Nils; Sebastiani, Daniel; Allard, Sybille; Scherf, Ullrich; Spiess, Hans Wolfgang; Hansen, Michael Ryan
- Abstract
Abstract: Poly(3‐alkylthiophenes) are one of the most frequently used conjugated polymer classes in organic photovoltaics. Here, a generalized packing model for the polythiophene main chains in the crystalline form I of high molecular weight regioregular poly(3‐alkylthiophenes) with extended side chains (pentyl through octyl) is reported. The model is based on structural constraints from solid‐state NMR: short internuclear distances of less than 4.0 Å of neighboring thiophene protons parallel to the stacking direction and the isotropic chemical shift for the thiophene protons is high‐field shifted by 0.9 ± 0.1 ppm. Nucleus‐independent chemical shift calculations show that only the most recent structure for P3HT (space group <italic>P2</italic>1/<italic>c</italic>) is compatible with these structural constraints. On this basis, a generalized packing model is developed, showing that slipping parallel to the stacked polymer chains of up to 1.5 Å is allowed, while out‐of‐plane tilts perpendicular to the stacked chains are only tolerated up to 20°.
- Subjects
THIOPHENES; SUBSTITUENTS (Chemistry); CONJUGATED polymers; PHOTOVOLTAIC power systems; CHEMICAL shift (Nuclear magnetic resonance)
- Publication
Macromolecular Chemistry & Physics, 2018, Vol 219, Issue 3, p1
- ISSN
1022-1352
- Publication type
Article
- DOI
10.1002/macp.201700266