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Density functional theory calculation was performed to analyze the critical factors determining whether molecule has a thermally activated delayed fluorescence (TADF) characteristic by comparing two similar molecules (1 and 2), which have a little difference in structure but opposite TADF performance. Some parameters relevant to TADF property were evaluated in this work. The results indicate that...
Based on a thermally activated delayed fluorescence (TADF) triptycene compound 1, compounds 2–7 were designed by varying electron-donating units (2–5) and increasing π-conjugation length (6 and 7). The results indicate that singlet-triplet energy splitting (ΔEST) of compounds 2–5 is reduced largely, but their improvement of radiative decay rate (kr) is slightly small. However, the compound 6 not only...
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