Journal
ADVANCED FUNCTIONAL MATERIALS
Volume 30, Issue 31, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/adfm.202002064
Keywords
boron; charge transfer; delayed fluorescence; organic light-emitting diodes; singlet-triplet gap quantum efficiency
Categories
Funding
- Julius-Maximilians-Universitat Wurzburg
- Netherlands Organisation for Scientific Research (NWO)
- Bavarian State Ministry of Science, Research, and the Arts for the Collaborative Research Network Solar Technologies go Hybrid
- Industrial Partnership Program (IPP) Computational Sciences for Energy Research, Netherlands Organization for Scientific Research (NWO) [14CSER011]
- Shell Global Solutions International B.V.
- Deutsche Forschungsgemeinschaft [NI 1737/1-1, NI 1737/2-1]
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In this combined experimental and theoretical study, a computational protocol is reported to predict the excited states in D-pi-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 pi-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-pi-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 pi-bridge, which minimize the relevant singlet-triplet gaps to achieve efficient TADF emitters.
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