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    Structural Basis for Mechanical Anisotropy in Polymorphs of Caffeine-Glutaric Acid Cocrystal

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    mishra_et_al_2020.pdf (1.356Mb)
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    Publication date
    2020-10-07
    Author
    Mishra, M.K.
    Mishra, K.
    Narayan, Aditya N.
    Reddy, C.M.
    Vangala, Venu R.
    Keyword
    Mechanical anisotropy
    Polymorphs of caffeine-glutaric acid cocrystal
    Crystal structure
    Mechanical properties
    Tablet properties
    Rights
    (c) 2020 ACS. Full-text reproduced in accordance with the publisher's self-archiving policy.
    Peer-Reviewed
    Yes
    
    Metadata
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    Abstract
    Insights into structure–mechanical property correlations in molecular and multicomponent crystals have recently attracted significant attention owing to their practical applications in the pharmaceutical and specialty fine chemicals manufacturing. In this contribution, we systematically examine the mechanical properties of dimorphic forms, Forms I and II of 1:1 caffeine-glutaric acid cocrystal on multiple faces using nanoindentation to fully understand their mechanical anisotropy and mechanical stability under applied load. Higher hardness, H, and elastic modulus, E, of stable Form II has been rationalized based on its corrugated layers, higher interlayer energy, lower interlayer separation, and presence of more intermolecular interactions in the crystal structure compared to metastable Form I. Our results show that mechanical anisotropy in both polymorphs arises due to the difference in orientation of the same 2D structural features, namely the number of possible slip systems, and strength of the intermolecular interactions with respect to the indentation direction. The mechanical properties results suggest that 1:1 caffeine-glutaric acid cocrystal, metastable form (Form I) could be a suitable candidate with desired tablet performance to that of stable Form II. The overall, it demonstrates that the multiple faces of nanoindentation is critical to determine mechanical anisotropy and structure- mechanical property correlation. Further, the structural-mechanical property correlations aids in the selection of the best solid phase for macroscopic pharmaceutical formulation.
    URI
    http://hdl.handle.net/10454/18037
    Version
    Accepted manuscript
    Citation
    Mishra MK, Mishra K, Narayan A et al (2020) Structural Basis for Mechanical Anisotropy in Polymorphs of Caffeine-Glutaric Acid Cocrystal. Crystal Growth and Design. 20(10): 6306-6315.
    Link to publisher’s version
    https://doi.org/10.1021/acs.cgd.0c01033
    Type
    Article
    Collections
    Life Sciences Publications

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