A Strategy for Revealing the Packing in Semicrystalline π-Conjugated Polymers: Crystal Structure of Bulk Poly-3-hexyl-thiophene (P3HT)

To tilt or not to tilt: The crystal structure for bulk P3HT (phase I) was determined by “multi‐technique crystallography”, which combines X‐ray diffraction, solid‐state NMR spectroscopy, and DFT calculations. The results showed that this semiconducting polymer crystallizes in the monoclinic space gr...

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Bibliographic Details
Published in:Angewandte Chemie International Edition 2012-10, Vol.51 (44), p.11068-11072
Main Authors: Dudenko, Dmytro, Kiersnowski, Adam, Shu, Jie, Pisula, Wojciech, Sebastiani, Daniel, Spiess, Hans Wolfgang, Hansen, Michael Ryan
Format: Article
Language:English
Subjects:
Calorimetry, Differential Scanning
Camber
Crystal structure
Crystallography, X-Ray
density-functional calculations
Diffraction
Magnetic Resonance Spectroscopy
Mathematical analysis
Models, Molecular
NMR spectroscopy
Polymers
Polymers - chemistry
Semiconductors
stacking interactions
Strategy
Thiophenes - chemistry
Tilt
π-conjugated polymers
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Summary:To tilt or not to tilt: The crystal structure for bulk P3HT (phase I) was determined by “multi‐technique crystallography”, which combines X‐ray diffraction, solid‐state NMR spectroscopy, and DFT calculations. The results showed that this semiconducting polymer crystallizes in the monoclinic space group P21/c with nontilted π‐stacks at a distance of 3.9 Å (see picture).
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201205075