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为了探究吡啶-三唑Os(Ⅱ)配合物的光谱性质及取代基效应对其配合物发光性质的影响,采用密度泛函理论DFT中的B3LYP方法优化了系列吡啶-三唑Os(Ⅱ)配合物[Os(ptz)2L2](L=PH3;ptzH=(2-吡啶)-1,2,4-三唑(1);[Os(bptz)2L2](bptzH=3-叔丁基-5-(2-吡啶)-1,2,4-三唑(2);[Os(fptz)2L2](fptzH=3-(三氟甲基)-5-(2-吡啶)-1,2,4-三唑(3);[Os(fbtz)2L2]fbtzH=3-(三氟甲基)-5-(4-叔丁基-2-吡啶)-1,2,4-三唑)(4)的基态和激发态几何结构.通过TD-DFT方法结合PCM溶剂化模型计算了配合物分子1~4在二氯甲烷溶液中的吸收和发射光谱,指认了它们的跃迁性质.通过分析比较计算结果,论述了取代基效应对配合物1~4的磷光发射及磷光量子产率的影响.
In order to investigate the spectral properties of the pyridine-triazole Os (Ⅱ) complex and the influence of substituent effect on the luminescent properties of the complexes, the B3LYP method in DFT was used to optimize the coordination of the series of pyridine-triazole Os (Ⅱ) [Os (ppt) 2L2] (bptzH = 3-tert-butyl-5 (FptzH = 3- (trifluoromethyl) -5- (2-pyridyl) -1,2,4-triazole [(Fbtz) 2L2] fbtzH = 3- (trifluoromethyl) -5- (4-tert- butyl- 2-pyridyl) -1,2,4- triazole) 4) and the geometry of the excited state.The absorption and emission spectra of complex molecules 1 ~ 4 in dichloromethane solution were calculated by TD-DFT method and PCM solvation model, and their transition properties were identified. The results show that the effect of substituent on phosphorescent emission and phosphorescence quantum yield of complexes 1 ~ 4 is discussed.