fac-Ir(ppy)复合体，其中ppy表示2-苯基吡啶，是一种众所周知的具有高量子产率的发光金属络合物。然而,没有特定的分子设计指南进行颜色调整。例如,目前尚不清楚当改变配体的取代基团时，其光学性质是如何变化的。因此,在这项研究中，通过密度泛函理论（DFT）和时间相关的DFT（TD-DFT）计算，详细研究了几种取代的fac-Ir（ppy）的电子结构和光学性质的差异。根据这些结果，我们通过修改取代基的种类及其取代位置，为吸收和发射颜色调节提供了合理的设计指南。
The fac-Ir(ppy)₃ complex, where ppy denotes 2-phenylpyridine, is one of the well-known luminescent metal complexes having a high quantum yield. However, there have been no specific molecular design
guidelines for color tuning. For example, it is still unclear how its optical properties are changed when changing substitution groups of ligands. Therefore, in this study, differences in the electronic structures and optical properties among several substituted fac-Ir(ppy)₃ derivatives are examined in detail by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. On the basis of those results, we present rational design
guidelines for absorption and emission color tuning by modifying the species of substituents and their substitution positions.
