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- W3190849069 abstract "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 is diverse 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, this approach is not suitable for many state-of-the-art HTMs that contain multiple bulky substituents." @default.
- W3190849069 created "2021-08-16" @default.
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- W3190849069 date "2021-08-03" @default.
- W3190849069 modified "2023-10-15" @default.
- W3190849069 title "Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?" @default.
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- W3190849069 doi "https://doi.org/10.1021/acs.jpcc.1c04067" @default.
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