Noncovalent Intermolecular Interactions in Organic Electronic Materials: Implications for the Molecular Packing vs Electronic Properties of Acenes

Christopher Sutton, Chad Risko, Jean-Luc Bredas

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212 Scopus citations


Noncovalent intermolecular interactions, which can be tuned through the toolbox of synthetic chemistry, determine not only the molecular packing but also the resulting electronic, optical, and mechanical properties of materials derived from π-conjugated molecules, oligomers, and polymers. Here, we provide an overview of the theoretical underpinnings of noncovalent intermolecular interactions and briefly discuss the computational chemistry approaches used to understand the magnitude of these interactions. These methodologies are then exploited to illustrate how noncovalent intermolecular interactions impact important electronic properties-such as the electronic coupling between adjacent molecules, a key parameter for charge-carrier transport-through a comparison between the prototype organic semiconductor pentacene with a series of N-substituted heteropentacenes. Incorporating an understanding of these interactions into the design of organic semiconductors can assist in developing novel materials systems from this fascinating molecular class. © 2015 American Chemical Society.
Original languageEnglish (US)
Pages (from-to)3-16
Number of pages14
JournalChemistry of Materials
Issue number1
StatePublished - Nov 11 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The work at Georgia Tech was supported by the Office of Naval Research (Award No. N00014-14-1-0171), and computing resources were provided through the National Science Foundation Chemistry Research Instrumentation and Facilities (CRIF) Program (Award No. CHE-0946869). The work at the University of Kentucky was supported by a seed grant from the Center for Applied Energy Research (CAER) and start-up funds provided by the University of Kentucky Vice President for Research. The work at King Abdullah University of Science and Technology was supported through competitive internal funding and the Office of Naval Research Global (Award No. N62909-15-1-2003). We are deeply indebted to Professor C. David Sherrill for his tremendous insight, shared through many discussions, into noncovalent intermolecular interactions and their evaluation.


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