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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
Author(s) -
Narsaria Ayush K.,
Rauch Florian,
Krebs Johannes,
Endres Peter,
Friedrich Alexandra,
Krummenacher Ivo,
Braunschweig Holger,
Finze Maik,
Nitsch Jörn,
Bickelhaupt F. Matthias,
Marder Todd B.
Publication year - 2020
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.202002064
Subject(s) - materials science , singlet state , molecular orbital , acceptor , excited state , trifluoromethyl , atomic orbital , band gap , fluorescence , bridge (graph theory) , molecule , computational chemistry , optoelectronics , atomic physics , electron , organic chemistry , chemistry , physics , optics , quantum mechanics , alkyl , medicine
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( F Xyl) 2 ( F Xyl = 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( F Xyl) 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.