Improving the anti-hygroscopicity and safety of hydroxylamine pentazolate salt (NH3OH+N5−) by cocrystallization†

IF 2.6 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

CrystEngComm Pub Date : 2025-07-15 DOI:10.1039/D5CE00437C

Lei Chen, Zhili Shen, Deren Kong, Chong Zhang, Bingcheng Hu and Chao Gao

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Abstract

As a research hotspot in energetic materials, pentazolate salts have been restricted in widespread application due to their strong hygroscopicity and high sensitivity. In this study, a cocrystal of NH₃OH⁺N₅⁻ and 18-crown-6 (18C6) was prepared (1 : 1 molar ratio) via the solvent-evaporation method. It was characterized by single crystal X-ray diffraction, powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), and noncovalent interaction analysis. Crystal structure analysis shows that hydrogen bonds between NH₃OH⁺ cations and the 18C6 ring drive cocrystal formation. Non-covalent interaction analysis shows that in NH₃OH⁺N₅⁻ and the cocrystal, N–H⋯N (63.9%) and N–H⋯O (43.0%) hydrogen bonds account for a significant proportion of the weak interactions, respectively. The results confirm that cocrystal formation improves the anti-hygroscopicity and safety of the compound (IS = 25 J, FS = 192 N).

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用共结晶法提高五氮酸羟胺盐（NH3OH+N5−）的吸湿性和安全性

五氮酸盐作为含能材料中的研究热点，由于其吸湿性强、灵敏度高，限制了其广泛应用。本研究采用溶剂蒸发法制备了NH3OH+N5−与18-冠-6 (18C6)（1:1摩尔比）的共晶。采用单晶x射线衍射、粉末x射线衍射（PXRD）、差示扫描量热法（DSC）和非共价相互作用分析对其进行了表征。晶体结构分析表明，NH3OH+阳离子与18C6环之间的氢键驱动共晶的形成。非共价相互作用分析表明，在NH3OH+N5−和共晶中，N - h⋯N（63.9%）和N - h⋯O（43.0%）氢键分别占弱相互作用的很大比例。结果表明，共晶的形成提高了化合物的抗吸湿性和安全性（IS = 25 J, FS = 192 N）。

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