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Relationship between the Crystal Packing and Impact Sensitivity of Energetic Materials

Abstract

ABSTRACT: The crystal packing structure-safety (usually represented by sensitivity) relationships of energetic materials (EMs) are requisite to set a base for tailoring new ones with desired safety by means of crystal engineering, because safety is one of the two most important properties of EMs and always highly concerned about. Nevertheless, there is still no such relationship. This work proposes a straightforward and qualitative relationship between the packing structures and impact sensitivity of EMs, covering conventional EMs, energetic co-crystals, energetic solvates, and energetic ionic salts. Meanwhile, we propose a straightforward method to quickly identify the packing mode by the shape of the Hirshfeld surface and the distribution of the red dots on the surface of the molecule involved in an energetic crystal. As a result, we find that, an EM with a packing structure of ready shear sliding tends to possess low impact sensitivity, in combination with high molecular stability. That is, the perfect face-to-face π-stacking, constructed by big π-bonded molecules together with strong intra- and intermolecular hydrogen bonding, is preferred to impact insensitive EMs; moreover, if the intermolecular interactions and their anisotropy in an energetic crystal are enhanced, its impact sensitivity is expected to be improved too. Hopefully, the proposed relationship will facilitate to understand the sensitivity mechanism of existing EMs, and will contribute to settle a base for guiding new EM constructions by molecular and crystal designs.

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Publication details

The article was received on 04 Nov 2017, accepted on 12 Jan 2018 and first published on 12 Jan 2018


Article type: Paper
DOI: 10.1039/C7CE01914A
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Relationship between the Crystal Packing and Impact Sensitivity of Energetic Materials

    B. Tian, Y. Xiong, L. Chen and C. Zhang, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C7CE01914A

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