Theoretical studies on the photophysical property of 3DPyM-pDTC in solution and in the solid phase
Theoretical studies on the photophysical property of 3DPyM-pDTC in solution and in the solid phase
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3DPyM-pDTC溶液和固相光物理性质的理论研究
DOI：
10.1016/j.cplett.2022.139727
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发表时间：
2022-05
期刊：
影响因子：
--
通讯作者：
Wenli Zou
中科院分区：
文献类型：
--
作者：
Gaiyan Wu;Bingbing Suo;Wenli Zou
·测试了交换相关泛函对电荷转移激发态的影响。·基于QM/MM方法的显式溶剂模型给出了电子结构的合理描述。·在理论计算中再现了发射峰随溶剂极性增加而红移的现象。从理论上研究了一种典型的热激活延迟荧光(TADF)分子3DPYM-pDTC的几何结构、吸收光谱、发射光谱和发光率。对不同XC泛函、隐式和显式溶剂模型计算几何构型和激发态电子结构的结果进行了综合比较。采用基于QM/MM的显式溶剂模型，用含PBE0泛函的含时密度泛函理论(TDDFT)对3DPYM-pDTC的电子结构进行了合理的描述，再现了发射峰随溶剂极性增加而红移的现象。固相中的TADF性质重现性好。
• The effect of exchange–correlation functionals on charge-transfer excited states is tested. • The explicit solvent model gives a reasonable description of the electronic structure based on the QM/MM approach. • Red-shifts of the emission peak with increasing solvent polarity was reproduced in the theoretical calculations. ABSTRAC:A typical thermally activated delayed fluorescence (TADF) molecule, 3DPyM-pDTC was investigated theoretically in terms of geometric structure, absorption and emission spectra, and luminescence rates. The result of different XC functionals, the implicit and explicit solvent models on calculating geometries, and electron structures of the excited states were compared comprehensively. It’s found that time-dependent density functional theory (TDDFT) with the PBE0 functional could give a rational description of the electron structure of 3DPyM-pDTC employing the explicit solvent model based on QM/MM. Red-shifts of the emission peak with increasing solvent polarity was reproduced. The TADF properties in the solid phase reproduced well.
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影响因子：
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