Molecular Interpretation of Mechanical Behavior in Four Basic Crystal Packing of Isoniazid with Homologous Cocrystal Formers

Jay Prakash Yadav, Ram Naresh Yadav, Piyush Uniyal, Hongbo Chen, Chenguang Wang, Changquan Calvin Sun, Navin Kumar, Arvind K. Bansal, Sanyog Jain

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8 Scopus citations


Conformation of homologous cocrystal formers (hCCFs, (HOOC-(CH2)n-COOH, n = 1 to 6 and 8)) led to differential intermolecular interactions with Isoniazid (INZ) forming four types of basic molecular packing. These molecular packing types are defined based on their H-bonded basic structural motifs. Their mechanical behavior was systematically evaluated using nanoindentation and correlating them to "in-die" Heckel analysis, "out-of-die" bulk compaction, and stress-strain relationship. Counterintuitively, the known structural feature crystallographic slip planes exhibited relatively lower plasticity and plastic energy in INZ:SUC (succinic acid), and higher elastic modulus (E), mechanical hardness (H), and apparent mean yield pressure. Similar behavior was observed for isostructural crystal packing of INZ:ADP (adipic acid). On the other hand, superior plasticity was achieved in INZ:GLT (glutaric acid) and INZ:MLN (malonic acid), leading to a larger bonding area. However, its tabletability was lower. Conversely, stiffer molecular crystals INZ:SUC and INZ:ADP provided higher tensile strength having higher E, H and apparent mean yield pressure. Despite being low symmetry molecular solids, substantial correlation was found with anticipation that the preferred orientation of molecular planes provides a close approximation of their bulk compression and consolidation behavior. This study demonstrated that molecular level crystal structure governs the linkage between particle level nanomechanical attributes and bulk level deformation behavior.

Original languageEnglish (US)
Pages (from-to)832-844
Number of pages13
JournalCrystal Growth and Design
Issue number2
StatePublished - Feb 5 2020

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Copyright © 2019 American Chemical Society.


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