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Adjusting the Local Arrangement of ?-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer.


ABSTRACT: 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 Å longitudinal and transversal displacements between the ?-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.

SUBMITTER: Liu H 

PROVIDER: S-EPMC4598018 | biostudies-literature | 2014 Jul

REPOSITORIES: biostudies-literature

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

Liu Hongguang H   Brémond Éric É   Prlj Antonio A   Gonthier Jérôme F JF   Corminboeuf Clémence C  

The journal of physical chemistry letters 20140620 13


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 Å longitudinal and transversal displacements between the π-conjugated moieties. Some of these relative displacements lead to improved cofacial orbital overlaps that are otherwi  ...[more]

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