The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how λ is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on λ. We observe an extreme dependence of λ on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.

中文翻译：

---

单一符合者足以描述非晶态有机传输材料的重组能吗？

重组能（λ）是分子在电荷中的迁移率评估中的关键参数，该重组能（λ）在容纳电荷时量化分子的结构重排。然而，尚不清楚λ如何受到共存于无定形固体中的构象异构现象的影响。在这里，我们检查了核心臂模板中衍生自三苯胺的一系列模型无定形有机空穴传输材料（HTM）的构象空间，并探讨了构象复杂性对λ的影响。我们观察到λ对空间拥塞的HTM的构象几何图形的极端依赖性，就我们所知，以前没有进行过描述。这些结果是一个警示，