Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning

Ayush K. Narsaria, Florian Rauch, Johannes Krebs, Peter Endres, Alexandra Friedrich, Ivo Krummenacher, Holger Braunschweig, Maik Finze, Jörn Nitsch, F. Matthias Bickelhaupt*, Todd B. Marder

*Corresponding author for this work

Research output: Contribution to JournalArticleAcademicpeer-review

Abstract

In this combined experimental and theoretical study, a computational protocol is reported to predict the excited states in D-π-A compounds containing the B(FXyl)2 (FXyl = 2,6-bis(trifluoromethyl)phenyl) acceptor group for the design of new thermally activated delayed fluorescence (TADF) emitters. To this end, the effect of different donor and π-bridge moieties on the energy gaps between local and charge-transfer singlet and triplet states is examined. To prove this computationally aided design concept, the D-π-B(FXyl)2 compounds 1–5 were synthesized and fully characterized. The photophysical properties of these compounds in various solvents, polymeric film, and in a frozen matrix were investigated in detail and show excellent agreement with the computationally obtained data. Furthermore, a simple structure–property relationship is presented on the basis of the molecular fragment orbitals of the donor and the π-bridge, which minimize the relevant singlet–triplet gaps to achieve efficient TADF emitters.

Original languageEnglish
Article number2002064
Pages (from-to)1-15
Number of pages15
JournalAdvanced Functional Materials
Volume30
Issue number31
Early online date2 Jun 2020
DOIs
Publication statusPublished - 1 Aug 2020

Keywords

  • boron
  • charge transfer
  • delayed fluorescence
  • organic light-emitting diodes
  • singlet–triplet gap quantum efficiency

Fingerprint Dive into the research topics of 'Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning'. Together they form a unique fingerprint.

Cite this