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- W2530003402 abstract "采用DFT／TDDFT方法研究了二米基硼B（Mes）2基团修饰的一类Ir（ppy）2（acac）配合物1～3的光物理性质．计算了电子结构，吸收和发射光谱以及自旋轨道耦合矩阵〈T1σ｜HSOC｜Sn〉和辐射跃迁速率（杆），探讨了取代基位置不同对磷光辐射和非辐射跃迁性质的影响．研究结果表明：向ppy配体的吡啶环引入B（Mes）2基团，能够加强金属铱（Ir）与配体乙酰丙酮（acac）的相互作用，减小单一三重态能级差△E（S1-T1），提高系间窜跃速率和磷光辐射跃迁速率．向PPY配体的苯环引入B（Mes）2基团则增大了S0与T1的结构变形和自旋轨道耦合矩阵〈S0｜HSOC}T1〉），使非辐射跃迁速率增加．B（Mes），基团位置异构，导致金属d轨道分裂方式不同，其在三个方向的自旋轨道耦合作用不同，辐射跃迁和非辐射跃迁都随之改变．从理论上解释了通过对PPY配体的吡啶环修饰可获得高磷光量子产率的原因．" @default.
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- W2530003402 date "2016-01-01" @default.
- W2530003402 modified "2023-09-27" @default.
- W2530003402 title "Theoretical Studies on Photophysical Properties of Isomeric Iridium(Ⅲ) Complexes Ir(ppy)2(acac) Containing Dimesitylboron Moiety" @default.
- W2530003402 doi "https://doi.org/10.6023/a16060308" @default.
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