Probing the Relation Between Charge Transport and Supramolecular Organization Down to Ångström Resolution in a Benzothiadiazole‐Cyclopentadithiophene Copolymer

• DOI: 10.1002/adma.201201058
• Publication Date: 2012-06-19T07:16:30Z
• Authors: Dorota Niedzialek; Vincent Lemaur; Dmytro Dudenko; Jie Shu; Michael Ryan Hansen; Jens Wenzel Andre...; Wojciech Pisula; Klaus Müllen; Jérôme Cornil; David Beljonne
• Keywords: Models, Molecular; Molecular Structure; Macromolecular Substances; Polymers; Thiadiazoles; Thiophenes; 02 engineering and technology; 0210 nano-technology

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.