materialscloud:2021.17
Published January 25, 2021 | Version v1
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Is a single conformer sufficient to describe the reorganization energy of amorphous organic transport materials?

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  • 1. Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

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Description

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.

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References

Preprint (Preprint where the data is discussed)
J. T. Blaskovits, K.-H. Lin, R. Fabregat, I. Swiderska, H. Wu, C. Corminboeuf: Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials? ChemRxiv preprint (2020)., doi: 10.26434/chemrxiv.13604057.v1

Journal reference (Paper where the data is discussed)
J. T. Blaskovits, K.-H. Lin, R. Fabregat, I. Swiderska, H. Wu, and C. Corminboeuf, J. Phys. Chem. C 125, 17355–17362 (2021), doi: 10.1021/acs.jpcc.1c04067

Journal reference (Paper where the data is discussed)
J. T. Blaskovits, K.-H. Lin, R. Fabregat, I. Swiderska, H. Wu, and C. Corminboeuf, J. Phys. Chem. C 125, 17355–17362 (2021)