Theoretical studies on thermally activated delayed fluorescence mechanism of a series of organic light-emitting diodes emitters comprising 2,7-diphenylamino-9,9-dimethylacridine as electron donor
© 2018 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 39(2018), 31 vom: 05. Dez., Seite 2601-2606 |
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| Weitere Verfasser: | , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2018
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Marcus rate expression green emission reverse intersystem crossing theoretical design thermally activated delayed fluorescence |
| Zusammenfassung: | © 2018 Wiley Periodicals, Inc. According to one experimentally reported thermally activated delayed fluorescence (TADF) emitter (AcDPA-2TP), two new molecules (AcDPA-2PP and AcDPA-TPP) have been designed theoretically to probe into the effect of different acceptor strengths on their TADF mechanisms. In this work, the rates of reverse intersystem crossing (kRISC ) of the three targeted molecules were calculated by the semiclassical Marcus rate expression. The present results demonstrate that the kRISC rate of AcDPA-2PP is estimated to be 5.56 × 106 s-1 , about twice larger than that of AcDPA-2TP (2.63 × 106 s-1 ), and especially AcDPA-TPP is found to exhibit the largest kRISC value (6.97 × 106 s-1 ) among the three molecules. Considering that AcDPA-2TP has been observed to be an efficient TADF emitter, our newly designed two molecules AcDPA-2PP and AcDPA-TPP are also expected to be potential TADF materials. © 2018 Wiley Periodicals, Inc |
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| Beschreibung: | Date Revised 20.11.2019 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.25708 |