荧光
分子内力
光化学
电荷(物理)
传输(计算)
材料科学
空格(标点符号)
光电子学
化学
光学
物理
计算机科学
量子力学
立体化学
操作系统
并行计算
作者
X. Q. Li,Zhuoran Kuang,Zicong Situ,Tianyu Huang,Rui Jiang,Jie Kong,Yang Li,Di Song,Meng Zhou,Lian Duan,Andong Xia
标识
DOI:10.1021/acs.jpcc.4c01167
摘要
In terms of the molecular design for thermally activated delayed fluorescence (TADF), the high degree of spatial separation of frontier molecular orbitals can be achieved through constructing cofacial donor–acceptor alignment in a through-space charge transfer (TSCT) framework. When extremely low ΔEST is realized, TSCT-TADF molecules still suffer a low radiative transition rate (kr) of the emissive TSCT state. Compact TSCT-TADF emitters, mCz-Xo-TRZ and dCz-Xo-TRZ, have been reported, showing a high photoluminescence quantum yield (PLQY) with large kr. To explore the physical mechanism of high PLQY and large kr in the TSCT conformation, comprehensive theoretical calculations on geometries, excitation energies, transition character, strong and weak electronic coupling, and vibration analysis on structural reorganization accompanied by time-resolved spectroscopy were applied to illustrate the electronic coupling mechanism in the compact and rigid TSCT framework and reveal the limited structural relaxation contributing to the nonradiative dissipation in excited states. This work contributes a deep understanding of the electronic interaction mechanism in TSCT molecular frameworks and provides theoretical guidance for the rational design of TSCT luminescent materials.
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