In recent years, cyclometalated Pt(II) complexes with a terdentate ligand have been used as prospective blue phosphorescent materials. For improving these materials further, the introduction of o-carborane is treated as an excellent strategy to promote the luminescence efficiency. A series of new materials show over 82% phosphorescence quantum yield and good stability, but they are still not fully elucidated. In this work, several different stable o-carborane cages are introduced into the traditional C,N,C-cyclometalated Pt(II) complexes in order to explore their influence completely in contrast to the original phenyl ligand from the view of theoretical investigation. Comprehensive analyses of the geometric structure, molecular orbital and configuration information, spin–orbit coupling elements, vibrational modes, etc. have been carried out. More importantly, our theoretical model highlights that the embedded o-carborane ligands will have an impact on the photophysical properties and quantum efficiency of these Pt(II) complexes significantly, which can provide a valuable guideline for designing and regulating several aspects of highly efficient blue phosphorescent materials.

中文翻译：

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嵌入的邻-碳硼烷配体对环金属化Pt（ii）配合物的光物理性质的影响：理论研究†

近年来，具有三齿配体的环金属化的Pt（II）配合物已被用作预期的蓝色磷光材料。为了进一步改善这些材料，将邻碳硼烷的引入视为提高发光效率的极佳策略。一系列新材料显示出超过82％的磷光量子产率和良好的稳定性，但仍未完全阐明。在这项工作中，将几种不同的稳定的邻位碳环骨架引入了传统的C，N，C环金属化的Pt（II）配合物，以便从理论研究的角度完全探索与原始苯基配体相反的影响。对几何结构，分子轨道和构型信息，自旋轨道耦合元素，振动模式等进行综合分析。已经进行了。更重要的是，我们的理论模型突出表明，嵌入的邻-碳硼烷配体将显着影响这些Pt（II）配合物的光物理性质和量子效率，这可为设计和调节高效蓝光的多个方面提供有价值的指导磷光材料。