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Keywords:

  • density-functional calculations;
  • NMR spectroscopy;
  • π-conjugated polymers;
  • semiconductors;
  • stacking interactions
Thumbnail image of graphical abstract

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).