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Lookup NU author(s): Shawana Ahmad, Dr Julien EngORCiD, Professor Thomas Penfold
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
Controlling the architecture of organic molecules is an important aspect in tuning the functional properties of components in organic electronics. For purely organic thermally activated delayed fluorescence (TADF) molecules, design is focused upon orthogonality orientated donor and acceptor units. In these systems, the rotational dynamics around the donor and acceptor bond has been shown to be critical for activating TADF; however, too much conformational freedom can increase the non-radiative rate, leading to a large energy dispersion of the emitting states and conformers, which do not exhibit TADF. To date, control of the motion around the D–A bond has focused upon steric hindrance. In this work, we computationally investigate eight proposed donor–acceptor molecules, exhibiting a B–N bond between the donor and acceptor. We compare the effect of steric hindrance and noncovalent interactions, achieved using oxygen (sulfur) boron heteroatom interactions, in exerting fine conformational control of the excited state dynamics. This work reveals the potential for judiciously chosen noncovalent interactions to strongly influence the functional properties of TADF emitters, including the accessible conformers and the energy dispersion associated with the charge transfer states.
Author(s): Ahmad S, Eng J, Penfold TJ
Publication type: Article
Publication status: Published
Journal: Journal of Physical Chemistry A
Year: 2024
Volume: 128
Issue: 38
Pages: 8035–8044
Print publication date: 26/09/2024
Online publication date: 17/09/2024
Acceptance date: 05/09/2024
Date deposited: 17/09/2024
ISSN (print): 1089-5639
ISSN (electronic): 1520-5215
Publisher: America Chemical Society
URL: https://doi.org/10.1021/acs.jpca.4c03711
DOI: 10.1021/acs.jpca.4c03711
Data Access Statement: The data supporting this publication are openly available under an Open Data Commons Open Database License. Additional metadata are available at 10.25405/data.ncl.25962481
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