The radiative and non-radiative decay processes of four cyclometalated (C^∧N*)Pt(II)(acac) complexes were investigated by using the density functional theory/time dependent density functional theory (DFT/TD-DFT) approach. In order to explore the influence of the BMes₂ moiety on the quantum yields of complex (ppy)Pt(acac) (ppy = 2-phenylpyridine, acac = acetylacetonate), the radiative process was determined by calculating the spin orbital coupling (SOC) as well as zero-field-splitting (ZFS) parameters. In addition, the SOC matrix elements between T₁ and S₀ state, the Huang-Rhys factor, the degree of vibronic coupling between S₀ and T₁ states were also computed to describe the non-radiative decay process. The results show that, the fatal factor to the low phosphorescence quantum yields in complex Pt(ppy)(acac) is a fast non-radiative decay caused by a large Huang-Rhys factor (S_M) and the maximum reorganization energy appearing in the high frequency range. However, the introduction of the BMes₂ moiety, a bulky and featuring strong electron-withdrawing character and vacant p-orbital of B atom, could decrease the values of Huang-Rhys factor by suppressing the C-C stretching vibrations in the ppy ligand, inhibiting the non-radiative decay process. Besides, for complex 2, the introduction of the BMes₂ group into the meta-position of the pyridine ring in C^∧N chelate, added the π(aryl)-p(B) delocalization interaction, resulting in a large ZFS and k_r, a small 〈S₀|H_SOC|T₁〉², the square value of coupling matrix between the ground state S₀ and the lowest triplet state T₁, thus leading to its quantum yield is superior to the other complexes.

利用密度泛函理论/时间依赖密度泛函理论（DFT / TD-DFT）方法研究了四种环金属化的（^C∧N *）Pt（II）（acac）配合物的辐射衰变过程和非辐射衰变过程。为了探讨BMes ₂部分对复合物（ppy）Pt（acac）（ppy = 2-苯基吡啶，acac =乙酰丙酮酸酯）的量子产率的影响，通过计算自旋轨道耦合（SOC）确定了辐射过程以及零场分裂（ZFS）参数。此外，T ₁和S ₀之间的SOC矩阵元素的状态，Huang-Rhys因子，S ₀和T ₁之间的振动耦合程度还计算了态来描述非辐射衰变过程。结果表明，复杂的Pt（ppy）（acac）中磷光量子产率较低的致命因素是大量的Huang-Rhys因子（S _M）引起的快速非辐射衰变，并出现了最大的重组能。高频范围。但是，引入BMes ₂部分（其体积大且具有强大的吸电子特性和B原子的空p轨道）的引入，可以通过抑制ppy配体中的CC拉伸振动来降低Huang-Rhys因子的值，从而抑制ppy配体的形成。非辐射衰减过程。此外，对于复合物2，将BMes ₂组引入元在C中的吡啶环的位上^∧ Ñ螯合物，添加π（芳基）-p（B）的离域相互作用，导致大ZFS和ķ _{- [R} ，小<S ₀ | H _SOC | T ₁ > ²，所述基态S ₀和最低三重态T ₁之间的耦合矩阵的平方值，从而导致其量子产率优于其他配合物。