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<p>Molecular motions in metal-organic frameworks (MOFs) play important roles in guest diffusion processes, which is crucial for gas capture and separations. Three-dimensional electron diffraction (3DED) has emerged as an advanced method to probe molecular motions, such as linker librations. For a study of molecular motions by 3DED, data quality is the key to the analysis and interpretation. Herein, we present a systematic work to investigate the effects of data completeness, resolution, and signal-to-noise ratio on the identification of molecular motion in MIL-140C. We determine the limits of completeness and resolution required for reliably analyzing molecular motions. In addition, data processing can affect the signal-to-noise ratio of data, and we demonstrate their influence on probing molecular motions. This work provides reference conditions on 3DED data quality to obtain reliable information on molecular motions.</p>

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On Three-dimensional Electron Diffraction Data Quality for Probing Molecular Motions

  • 期刊论文

  • 发表日期：

    2025年3月8日

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  • Weiyuan Wang,
  • Zhehao Huang

摘要

Molecular motions in metal-organic frameworks (MOFs) play important roles in guest diffusion processes, which is crucial for gas capture and separations. Three-dimensional electron diffraction (3DED) has emerged as an advanced method to probe molecular motions, such as linker librations. For a study of molecular motions by 3DED, data quality is the key to the analysis and interpretation. Herein, we present a systematic work to investigate the effects of data completeness, resolution, and signal-to-noise ratio on the identification of molecular motion in MIL-140C. We determine the limits of completeness and resolution required for reliably analyzing molecular motions. In addition, data processing can affect the signal-to-noise ratio of data, and we demonstrate their influence on probing molecular motions. This work provides reference conditions on 3DED data quality to obtain reliable information on molecular motions.