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Crystal Structure-Mechanical Property Correlations in N-(3-Ethynylphenyl)-3-fluorobenzamide Polymorphs

Bhandary, Subhrajyoti and Mangalampalli, Kiran SRN and Ramamurty, Upadrasta and Chopra, Deepak (2018) Crystal Structure-Mechanical Property Correlations in N-(3-Ethynylphenyl)-3-fluorobenzamide Polymorphs. In: CRYSTAL GROWTH & DESIGN, 18 (1). pp. 47-51.

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Official URL: http://dx.doi.org/10.1021/acs.cgd.7b01432


During the solution-mediated crystallization of N-(3-ethynylphenyl)-3-fluorobenzamide, small variation in the process conditions can lead to two new polymorphic forms in addition to the three previously reported forms. Structural features of the two new forms and mechanical properties of the three stable polymorphs, among the five forms, have been investigated using instrumented nanoindentation. The results show that among the three stable forms (Form I, Form II, and Form III) of the compound,, the Form II crystal exhibits the lowest hardness (H) and elastic modulus (E), while these values are nearly similar for Form I and Form III crystals. Interestingly, the direct correlation of mechanical properties with the density of crystals was found for three polymorphs, but their melting points do not follow similar trends. The quantitative analysis of structural features with the inputs from energy frameworks suggests that the anisotropy in mechanical properties of the three polymorphs originate from the different orientations of strong to moderate N-H center dot center dot center dot O hydrogen bonds and weak to strong pi center dot center dot center dot pi stacking interactions, which mainly stabilize the crystal packing of the three polymorphs.

Item Type: Journal Article
Publisher: 10.1021/acs.cgd.7b01432
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Mechanical Sciences > Materials Engineering (formerly Metallurgy)
Date Deposited: 02 Mar 2018 15:06
Last Modified: 02 Mar 2018 15:06
URI: http://eprints.iisc.ac.in/id/eprint/58890

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