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Keywords:

  • charge transport;
  • conjugated polymer;
  • supramolecular organization;
  • atomistic modeling
Thumbnail image of graphical abstract

Molecular modeling shows that longitudinal displacement of the backbones by a couple of ångströms has a profound impact on the electronic coupling mediating charge transport in a conjugated copolymer. These changes can be probed by monitoring the calculated X-ray scattering patterns and NMR chemical shifts as a function of sliding of the polymer chains and comparing them to experiment.