Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 5, Issue 13, Pages 2320-2324Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jz501078s
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Funding
- European Research Council (ERC) [306528]
- secretariat d'etat a l'education et a la recherche (SER) [CM1002]
- Swiss National Science Foundation [137666]
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We show that substituting quaterthiophene cores with strong H-bond aggregators, such as urea groups, provides an efficient way to adjust the mutual in-plane displacements of the semiconducting units and promote charge transfer. Our 2-D structure-property mapping reveals that the insertion of substituents induces up to 2.0 angstrom longitudinal and transversal displacements between the pi-conjugated moieties. Some of these relative displacements lead to improved cofacial orbital overlaps that are otherwise inaccessible due to Pauli repulsion. Our results also emphasize that the fine-tuning of in-plane displacements is more effective than achieving tighter packing to promote charge-transfer properties.
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