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Intramolecular Hydrogen Bonding in Thermally Activated Delayed Fluorescence Emitters: Is There Evidence Beyond Reasonable Doubt?

Hempe, Matthias and Kukhta, Nadzeya A. and Danos, Andrew and Batsanov, Andrei S. and Monkman, Andrew P. and Bryce, Martin R. (2022) 'Intramolecular Hydrogen Bonding in Thermally Activated Delayed Fluorescence Emitters: Is There Evidence Beyond Reasonable Doubt?', The Journal of Physical Chemistry Letters, 13 (35). pp. 8221-8227.


Intramolecular hydrogen bonding between donor and acceptor segments in thermally activated delayed fluorescence (TADF) materials is now frequently employed to─purportedly─rigidify the structure and improve the emission performance of these materials. However, direct evidence for these intramolecular interactions is often lacking or ambiguous, leading to assertions that are largely speculative. Here we investigate a series of TADF-active materials incorporating pyridine, which bestows the potential ability to form intramolecular H-bonding interactions. Despite possible indications of H-bonding from an X-ray analysis, an array of other experimental investigations proved largely inconclusive. Instead, after examining computational potential energy surfaces of the donor–acceptor torsion angle we conclude that the pyridine group primarily alleviates steric congestion in our case, rather than enabling an H-bond interaction as elsewhere assumed. We suggest that many previously reported “H-bonding” TADF materials featuring similar chemical motifs may instead operate similarly and that investigation of potential energy surfaces should become a key feature of future studies.

Item Type:Article
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Date accepted:17 August 2022
Date deposited:26 August 2022
Date of first online publication:25 August 2022
Date first made open access:26 August 2022

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