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首页> 外文期刊>Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics >Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods
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Phosphorescence or Thermally Activated Delayed Fluorescence? Intersystem Crossing and Radiative Rate Constants of a Three-Coordinate Copper(I) Complex Determined by Quantum-Chemical Methods

机译:磷光还是热活化延迟荧光?量子化学方法确定的三坐标铜(I)配合物的系统间交叉和辐射速率常数

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摘要

The photophysical properties of a cationic three-coordinate copper(I) complex with a monodentate N-heterocyclic carbene ligand and a bidentate phenanthroline ligand have been investigated by employing computational chemistry methods. The absorption spectrum, calculated with the combined density functional theory and multireference configuration interaction method, matches experimentally available data perfectly, thus corroborating the validity of our applied theoretical approach. On the basis of our calculated singlettriplet gap of 650 cm(1) and the (reverse) intersystem crossing rates that are both larger than the fluorescence and phosphorescence rates at room temperature, we conclude that thermally activated delayed fluorescence should be observable for this complex in addition to phosphorescence. Torsion of the ligands has only a small impact on the singlettriplet gap. However, the electronic coupling between the S-1 and T-1 statesand hence the probability for (reverse) intersystem crossingis seen to increase substantially when moving from a coplanar to a perpendicular arrangement of the ligands.
机译:通过计算化学方法研究了具有单齿N-杂环卡宾配体和双齿菲咯啉配体的阳离子三配位铜(I)配合物的光物理性质。通过结合密度泛函理论和多参考构型相互作用方法计算的吸收光谱,与实验可获得的数据完美匹配,从而证实了我们应用的理论方法的有效性。根据我们计算出的650 cm(1)的三重态间隔和(反向)系统间交叉速率均大于室温下的荧光和磷光速率,我们得出结论,对于这种复合物,应观察到热激活的延迟荧光。除了磷光。配体的扭转对单三联体间隙仅有很小的影响。然而,当从配体的共平面移动到垂直排列时,可以看到S-1和T-1状态之间的电子耦合以及(反向)系统间交叉的可能性大大增加。

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