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Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers.pdf (3.84 MB)
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Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

preprint
submitted on 14.06.2019 and posted on 17.06.2019 by Rocco Peter Fornari, Piotr de Silva
Directly linked polyanthraquinones have relatively large electronic couplings between charge-localized states despite near-orthogonality of the monomer units. By using density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulations, we investigate this unusual coupling mechanism and show that this is due to strong lone pair-pi interactions, which are maximized around orthogonal conformations. We find that such materials are largely resilient to dynamic disorder and are promising for organic electronics applications.

History

Email Address of Submitting Author

pdes@dtu.dk

Institution

Technical University of Denmark

Country

Denmark

ORCID For Submitting Author

0000-0002-4985-7350

Declaration of Conflict of Interest

No conflict of interests

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