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A Strategy for Revealing the Packing in Semicrystalline π‐Conjugated Polymers: Crystal Structure of Bulk Poly‐3‐hexyl‐thiophene (P3HT)
Author(s) -
Dudenko Dmytro,
Kiersnowski Adam,
Shu Jie,
Pisula Wojciech,
Sebastiani Daniel,
Spiess Hans Wolfgang,
Hansen Michael Ryan
Publication year - 2012
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201205075
Subject(s) - monoclinic crystal system , crystallography , thiophene , crystallinity , tilt (camera) , conjugated system , polymer , materials science , crystal structure , diffraction , crystal (programming language) , space (punctuation) , chemistry , physics , computer science , organic chemistry , optics , mathematics , programming language , geometry , composite material , operating system
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 P 2 1 / c with nontilted π‐stacks at a distance of 3.9 Å (see picture).