Synthesis， Crystal Structure and Properties of an Energetic Cocrystal of Hydroxylammonium Pentazolate/Hydroxylamine Hydrochloride

doi:10.11943/CJEM2021282

Home > Archive>Volume 30, Issue 2, 2022 >96-102. DOI:10.11943/CJEM2021282

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1.School of Chemistry and Chemical Engineering， Nanjing University of Science and Technology， Nanjing 210094， China;2.China National Quality Supervision Testing Center for Industrial Explosive Materials， Nanjing 210094， China

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A cyclo-pentazolate anion-based energetic cocrystal （NH₃OH⁺N₅^-）₂·NH₃OH⁺Cl^-·H₂O was designed and synthesized by AgN₅ （or NH₃OH⁺N₅^-） and hydroxylamine hydrochloride（NH₃OH⁺Cl^-） as raw materials. The structure of the compound was characterized by X-ray single crystal diffraction， infrared spectroscopy and elemental analysis. The structure belongs to the monoclinic crystal system，the P2₁/n space group， a=3.8390（6）Å， b=14.665（2）Å， c=21.975（3）Å， V=1236.4（3）Å³， α=γ=90°， β=92.034（3）°， Z=1， D_c=1.589 g·cm^-3. In addition， the thermal stability of （NH₃OH⁺N₅^-）₂·NH₃OH⁺Cl^-·H₂O was studied using DSC and TG， and the results showed that its initial decomposition temperature was about 95.6 ℃. Its detonation velocity and detonation pressure were calculated by EXPLO5 to be 8260 m·s^-1 and 23.79 GPa. （NH₃OH⁺N₅^-）₂·NH₃OH⁺Cl^-·H₂O has low impact and friction sensitivities （IS>40 J； FS>360 N）， as the cocrystal of hydroxylamine hydrochloride can greatly reduce the mechanical sensitivity of NH₃OH⁺N₅^-.

表 1 化合物3的晶体数据Table 1 Crystallographic data for compound 3

表 5 化合物2和3的理化性质和能量性能Table 5 Physiochemical properties and energetic properties of compounds 2 and 3

表 3 化合物3的部分二面角Table 3 Selected dihedral angles of compound 3

表 2 化合物3的部分键长和键角Table 2 Selected bond lengths and angles of compound 3

图1 五唑共晶的合成Fig.1 The syntheses of co-crystals of cyclo-N5⁻

图2 化合物3的分子结构图Fig.2 Crystal structure of compound 3

图3 化合物3的晶胞堆积图（氢键用蓝色虚线表示）Fig.3 Crystal stacking diagram of compound 3 （blue dashed lines indicate hydrogen bonds）

图4 （a、b）化合物3中两种cyclo-N5⁻的Hirshfeld表面；（c、d）化合物3中两种cyclo-N5⁻的二维指纹图及原子间相互作用的比例（图中的Hirshfeld表面表示N─N相互作用）Fig.4 （a， b） Hirshfeld surfaces of the two kinds of cyclo-N5⁻ in compound 3；（c， d） The 2D fingerprints of the two kinds of cyclo-N5⁻ in compound 3 and the individual atomic contacts percentage （the Hirshfeld surfaces represent N─N interactions）

图5 化合物3的非共价相互作用（包括氢键和π-π相互作用）分析Fig.5 Noncovalent interactions analyses， including hydrogen bonds and π-π interactions for 3 （blue： strong attraction； green： weak interaction； red： strong repulsion； SHB： strong hydrogen bond； HB： hydrogen bond）

图6 化合物3的DSC和TG图Fig.6 DSC and TG curves of compound 3

表 4 化合物3中氢键的键长和键角Table 4 Hydrogen bond lengths and angles of compound 3

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袁媛,侯天阳,李冬雪,等.五唑羟胺/盐酸羟胺共晶化合物的合成、晶体结构和性能[J].含能材料,2022,30(2):96-102.
YUAN Yuan, HOU Tian-yang, LI Dong-xue, et al. Synthesis， Crystal Structure and Properties of an Energetic Cocrystal of Hydroxylammonium Pentazolate/Hydroxylamine Hydrochloride[J]. Chinese Journal of Energetic Materials,2022,30(2):96-102.

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Received:October 22,2021
Revised:November 06,2021
Adopted:November 11,2021
Online: March 17,2022
Published: February 25,2022

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