Theoretical study on photophysical properties of a series of functional pyrimidine-based organic light-emitting diodes emitters presenting thermally activated delayed fluorescence

Journal of Computational Chemistry
Qiuling ZhuJinglai Zhang

Abstract

Issue concerning accurate prediction of the reverse intersystem crossing rate (kRISC ) is critical for developing novel efficient thermally activated delayed fluorescence (TADF) materials. In this contribution, the kRISC rates from the lowest excited triplet T1 state to the lowest excited singlet S1 state were evaluated for five donor-π-acceptor-type pyrimidine-based TADF emitters using the semiclassical Marcus theory. Both the singlet-triplet energy difference (ΔEST ) and spin-orbit coupling (V) between the S1 and T1 states were investigated by performing the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations. In addition, their fluorescence emission wavelengths (λem ) were also calculated at the TD-DFT level. The predicted kRISC and λem values are found to reproduce well the available experimental findings. The present results reveal that the kRISC rates of molecules possessing the unsymmetrical diphenyl pyrimidine acceptor core are calculated to be slightly larger than those of their analogues with the symmetrical diphenyl pyrimidine. In addition, introducing two tert-butyl groups into the 2,7-positions of the donor moiety of the latter is also an effective method for increasin...Continue Reading

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Citations

Jan 16, 2021·Journal of Chemical Theory and Computation·Jiyoon Choi, Hyungjun Kim
Jan 22, 2022·The Journal of Physical Chemistry. a·Ekin Esme BasSaron Catak

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