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应用MP2和CIS方法分别优化了IrR(CO)(PH3)2(mnt)[mnt=maleonitriledithiolate;R=H(1),CH3(2),Br(3)]系列配合物的基态和激发态几何结构.使用TD-DFT方法计算了配合物的吸收和发射光谱.计算结果表明:配合物1～3在430,435及439nm处的最低能吸收均为ILCT/LLCT/MLCT混合跃迁性质,它们的最低能磷光发射和吸收性质相似,发射波长则红移至760,770和800nm.配合物2与1的几何结构、光谱性质都很接近,而配合物3中,由于溴的引入使其基态和激发态几何构型及前线分子轨道成分与1和2有很大不同,进而对其光谱及跃迁性质产生了影响.
The ground state and excited state geometry of IrR (CO) (PH3) 2 (mnt) [mnt = maleonitriledithiolate; R = H (1), CH3 (2) Structure.The absorption and emission spectra of the complexes were calculated by TD-DFT method.The calculated results show that the lowest energy absorptions of complexes 1 ~ 3 at 430, 435 and 439 nm are the ILCT / LLCT / MLCT mixed transitions, and their lowest energy Phosphorescent emission and absorption properties are similar, the emission wavelength is red shifted to 760,770 and 800nm. Complex 2 and 1 geometry, the spectral properties are very close, and complex 3, due to the introduction of bromine to ground state and excited state geometry The orbital and frontier molecular orbital compositions are quite different from those of 1 and 2, which in turn have an impact on their spectral and transition properties.