Unexpectedly Large Couplings Between Orthogonal Units in Anthraquinone Polymers

17 June 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


Organic Electronics
conducting polymers
electronic couplings
lone pair-pi interaction


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