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<p>The mechanical behavior of molecular crystals is intricately linked to their structural features and intermolecular interactions, yet understanding these relationships remains challenging. This study employs a comprehensive multi-computational tools and experimental approach to investigate the crystal structure (slip planes, intermolecular interactions, anisotropy) and mechanical property (elastic stiffness, modulus) relationship of a molecular crystal—carbamazepine form III. Structure analysis revealed predominant N–H–O and π–π interactions, which correlate strongly with the mechanical anisotropy in carbamazepine form III. Attachment energy calculations identified preferential slip systems along the (011) and (100) planes, explaining the crystal's deformation behavior along certain crystallographic directions. However, the elastic modulus of the (101) face determined experimentally by nanoindentation differs from the computationally calculated value from elastic stiffness constants due to structural anisotropy.</p> Graphical abstract <p></p>

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Unraveling the structure–mechanical property relationship in a molecular crystal: Carbamazepine form III

  • 期刊论文

  • 发表日期：

    2026年4月13日

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  • Sushmita Majumder,
  • Vikram Chandrashekhar Joshi,
  • Changquan Calvin Sun,
  • Nathan A. Mara

摘要

The mechanical behavior of molecular crystals is intricately linked to their structural features and intermolecular interactions, yet understanding these relationships remains challenging. This study employs a comprehensive multi-computational tools and experimental approach to investigate the crystal structure (slip planes, intermolecular interactions, anisotropy) and mechanical property (elastic stiffness, modulus) relationship of a molecular crystal—carbamazepine form III. Structure analysis revealed predominant N–H–O and π–π interactions, which correlate strongly with the mechanical anisotropy in carbamazepine form III. Attachment energy calculations identified preferential slip systems along the (011) and (100) planes, explaining the crystal's deformation behavior along certain crystallographic directions. However, the elastic modulus of the (101) face determined experimentally by nanoindentation differs from the computationally calculated value from elastic stiffness constants due to structural anisotropy.

Graphical abstract