Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 10, Issue 12, Pages 3260-3268Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b01220
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Funding
- Georgia Institute of Technology
- Department of Energy [DE-EE0008205]
- U.S. National Science Foundation [CHE-1566192]
- Japan Science and Technology Agency (JST), ERATO, Adachi Molecular Exciton Engineering Project, under JST ERATO, Japan [JPMJER1305]
- JSPS KAKENHI [17H01232]
- Grants-in-Aid for Scientific Research [17H01232] Funding Source: KAKEN
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In the conventional molecular design of thermally activated delayed fluorescence (TADF) organic emitters, simultaneously achieving a fast rate of reverse intersystem crossing (RISC) from the triplet to the singlet manifold and a fast rate of radiative decay is a challenging task. A number of recent experimental data, however, point to TADF emitters with intramolecular pi-pi interactions as a potential pathway to overcome the issue. Here, we report a comprehensive investigation of TADF emitters with intramolecular pi...pi or lone-pair...pi noncovalent interactions. We uncover the impact of those intramolecular noncovalent interactions on the TADF properties. In particular, we find that folded geometries in TADF molecules can trigger lone-pair...pi interactions, introduce a n -> pi* character of the relevant transitions, enhance the singlet-triplet spin-orbit coupling, and ultimately greatly facilitate the RISC process. This work provides a robust foundation for the molecular design of a novel class of highly efficient TADF emitters in which intramolecular noncovalent interactions play a critical function.
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