【摘 要】
：
本文采用DFT和TD-DFT方法对一系列Cu(Ι)(POP)(N^N)配合物(如图1)的基态和三重激发态结构进行优化,并在激发态基础上得到其磷光性质(如图2和表1).Cu1-Cu3的ΔE(T1-S1)较低,Cu4的最大,所以Cu1-Cu3有较快的系间窜跃速率(kISC).Cu4的ΔE(T1-S0)比Cu1-Cu3的大,所以其knr较大.同时,与Cu4相比,Cu1-Cu3因其低的ΔE(T1-S1)和
【机 构】
：
吉林大学理论化学研究所,吉林省长春市解放大路119号
论文部分内容阅读
本文采用DFT和TD-DFT方法对一系列Cu(Ι)(POP)(N^N)配合物(如图1)的基态和三重激发态结构进行优化,并在激发态基础上得到其磷光性质(如图2和表1).Cu1-Cu3的ΔE(T1-S1)较低,Cu4的最大,所以Cu1-Cu3有较快的系间窜跃速率(kISC).Cu4的ΔE(T1-S0)比Cu1-Cu3的大,所以其knr较大.同时,与Cu4相比,Cu1-Cu3因其低的ΔE(T1-S1)和较大的HOMO和LUMO轨道在pop的重叠,可能发生延迟荧光.综上所述,Cu4的磷光效率相对较低.相对于Cu3,Cu1和Cu2的β大,ΔE(T1-S0)小,所以knr较大；而Cu2的ΔE(T1-S1)最小,系间窜跃速率(kISC)最大,所以Cu2和Cu3的磷光效率较高,我们所计算的结果与实验结论相符,这对设计合成高效的廉价Cu(Ι)的磷光材料提供了理论依据.
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