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为了探索新型苯基吡唑铱(Ⅲ)配合物的电子结构与光谱性质之间的关系,采用密度泛函理论(DFT)优化了铱金属配合物(ppz)2Ir(BTZ)(1)和(ppz)2Ir(4-TfmBTZ)(2)的基态与激发态的几何结构.通过含时密度泛函理论(TD-DFT)方法计算了配合物的吸收和发射谱,指认了它们的跃迁性质.和Ir(ppz)3相比,通过引入新的辅助配体并对其修饰实现了发光颜色的调节.配合物1和2的最低能磷光发射可指认为3MLCT/3LLCT/3ILCT[π*(R-BTZ)→d(Ir)+π(ppz)+π(R-BTZ)]的电荷混合跃迁.此外,它们的磷光发射和吸收有相似的跃迁性质.MLCT主要发生在Ir(R-BTZ)片段而不是Ir(ppz)2片段.第二配体在此配合物的发光过程中起了主要作用.
In order to explore the relationship between the electronic structure and spectral properties of novel phenylpyrazole iridium (Ⅲ) complexes, the density functional theory (DFT) was used to optimize the structures of iridium metal complexes (ppz) 2Ir (BTZ) (1) and ppz) 2Ir (4-TfmBTZ) (2) The absorption and emission spectra of the complexes have been calculated by the time-dependent density functional theory (TD-DFT) method and their transition properties have been identified. The luminescent color adjustment was achieved by introduction of a new ancillary ligand and its modification compared to Ir (ppz) 3 The lowest phosphorescent emission of complexes 1 and 2 could be designated as 3MLCT / 3LLCT / 3ILCT [π * (R (T-BTZ) → d (Ir) + π (ppz) + π (R-BTZ)] .In addition, their phosphorescence emission and absorption have similar transition properties. Fragment rather than the Ir (ppz) 2 fragment.The second ligand plays a major role in the luminescence of this complex.