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Many reported TADF emitters are claimed to enjoy intramolecular H-bonding interactions, although direct evidence for such interactions is scarce. Here we investigate an exemplar series or such materials, and using computation energy surfaces find that H-bonding is most likely inactive in this series. It remains unclear whether such interactions are truly present in other reported examples, although computational energy surfaces may help distinguish this in future.
Andrew Danos,Matthias Hempe,Nadzeya Kukhta,Andrei S Batsanov,Andrew Monkman, andMartin Bryce
"Intramolecular hydrogen-bonding in TADF emitters: is there evidence beyond reasonable doubt?", Proc. SPIE 12336, Frontiers in Luminescent Organic Semiconductor Materials and Devices, 1233603 (11 January 2023); https://doi.org/10.1117/12.2644603
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Andrew Danos, Matthias Hempe, Nadzeya Kukhta, Andrei S Batsanov, Andrew Monkman, Martin Bryce, "Intramolecular hydrogen-bonding in TADF emitters: is there evidence beyond reasonable doubt?," Proc. SPIE 12336, Frontiers in Luminescent Organic Semiconductor Materials and Devices, 1233603 (11 January 2023); https://doi.org/10.1117/12.2644603