Adjusting the Local Arrangement of π‑Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer

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.


Published in:
Journal of Physical Chemistry Letters, 5, 2329-2324
Year:
2014
Publisher:
Washington, Amer Chemical Soc
ISSN:
1948-7185
Laboratories:




 Record created 2014-06-19, last modified 2018-03-17


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