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Crystalline modification of energetic salts through polymorphic transition: Enhanced crystal density and energy performance

Abstract

Crystal engineering plays a vital role in the development of energetic materials. In this study, the polymorphs of 3-nitramino-4-(4, 5-diamino-1, 2, 4-triazole-3-yl)-furazan (3) were investigated and confirmed by single crystal X-ray diffraction. The α-3 can easily transform to β-form by controlling tempreture. Examination of their crystal structure reveals that α-3 possesses a face-to-face stacking, while two deirable stacking types, face-to-face and wavelike types, are integrated within β-3. The results of NCI and Hirshfeld surface analyses suggest that β-3 possesses more extensive hydrogen bonding interactions than α-3. Therefore, compared with α-3, β-3 exhibits a higher crystal density and higher detonation performance. Meanwhile, the similar molecular stability can be observed in two polymorphs of 3. This work offers a novel and effective route to improve properties of energetic salts.

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Supplementary files

Article information


Submitted
15 Jan 2020
Accepted
08 May 2020
First published
12 May 2020

CrystEngComm, 2020, Accepted Manuscript
Article type
Paper

Crystalline modification of energetic salts through polymorphic transition: Enhanced crystal density and energy performance

Y. Liu, Y. Xu, Q. Sun and M. Lu, CrystEngComm, 2020, Accepted Manuscript , DOI: 10.1039/D0CE00056F

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