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Article Abstract
It is of great importance and worth making efforts to shed light on the structure-property relationship and microscopic mechanism of thermally activated delayed fluorescence (TADF) emitters with high quantum yield by high-precision theoretical investigation. Here, we perform a detailed computational investigation to briefly elaborate the structure-TADF performance relationship and luminescence mechanism of the high efficiency of recently designed TADF emitter palladium(II) complexes named Pd1 and Pd2. The Pd(II) complexes show a high decay rate of S → S, effective reverse intersystem crossing (RISC), and good relative stability of the T state, which could be responsible for their excellent TADF performance in experiments.
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