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Using the Mechanical Bond to Tune the Performance of a Thermally Activated Delayed Fluorescence Emitter

Lookup NU author(s): Dr Beth Laidlaw, Professor Thomas Penfold



This is the authors' accepted manuscript of an article that has been published in its final definitive form by Wiley-VCH Verlag GmbH & Co. KGaA, 2021.

For re-use rights please refer to the publisher's terms and conditions.


We report the characterization of rotaxanes based on a carbazole–benzophenone thermally activated delayed fluorescence luminophore. We find that the mechanical bond leads to an improvement in key photophysical properties of the emitter, notably an increase in photoluminescence quantum yield and a decrease in the energy difference between singlet and triplet states, as well as fine tuning of the emission wavelength, a feat that is difficult to achieve when using covalently bound substituents. Computational simulations, supported by X‐ray crystallography, suggest that this tuning of properties occurs due to weak interactions between the axle and the macrocycle that are enforced by the mechanical bond . This work highlights the benefits of using the mechanical bond to refine existing luminophores, providing a new avenue for emitter optimization that can ultimately increase the performance of these molecules.

Publication metadata

Author(s): Rajamalli P, Rizzi F, Li W, Jinks M, Gupta AK, Laidlaw B, Samuel I, Penfold TJ, Goldup S, Zysman-Colman E

Publication type: Article

Publication status: Published

Journal: Angewandte Chemie International Edition

Year: 2021

Volume: 60

Issue: 21

Pages: 12066-12073

Print publication date: 01/05/2021

Online publication date: 05/03/2021

Acceptance date: 04/03/2021

Date deposited: 06/03/2021

ISSN (print): 1433-7851

ISSN (electronic): 1521-3773

Publisher: Wiley-VCH Verlag GmbH & Co. KGaA


DOI: 10.1002/anie.202101870


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