Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF)

Xian Kai Chen, Brandon W. Bakr, Morgan Auffray, Youichi Tsuchiya, C. David Sherrill, Chihaya Adachi, Jean Luc Bredas

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

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 π-πinteractions as a potential pathway to overcome the issue. Here, we report a comprehensive investigation of TADF emitters with intramolecular π···πor lone-pair···πnoncovalent 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···πinteractions, introduce a n → π∗ 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.

Original languageEnglish
Pages (from-to)3260-3268
Number of pages9
JournalJournal of Physical Chemistry Letters
Volume10
Issue number12
DOIs
Publication statusPublished - Jun 20 2019

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Fluorescence
fluorescence
emitters
interactions
Orbits
actuators
orbits
Molecules
Geometry
decay
geometry
molecules

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Cite this

Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF). / Chen, Xian Kai; Bakr, Brandon W.; Auffray, Morgan; Tsuchiya, Youichi; Sherrill, C. David; Adachi, Chihaya; Bredas, Jean Luc.

In: Journal of Physical Chemistry Letters, Vol. 10, No. 12, 20.06.2019, p. 3260-3268.

Research output: Contribution to journalArticle

Chen, Xian Kai ; Bakr, Brandon W. ; Auffray, Morgan ; Tsuchiya, Youichi ; Sherrill, C. David ; Adachi, Chihaya ; Bredas, Jean Luc. / Intramolecular Noncovalent Interactions Facilitate Thermally Activated Delayed Fluorescence (TADF). In: Journal of Physical Chemistry Letters. 2019 ; Vol. 10, No. 12. pp. 3260-3268.
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AU - Sherrill, C. David

AU - Adachi, Chihaya

AU - Bredas, Jean Luc

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