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基于乌洛托品笼状结构阳离子的五唑盐合成
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中国工程物理研究院化工材料研究所, 四川 绵阳 621999

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国家自然科学基金(22022512)


Synthesis of Pentazolate Salts Based on Methenamine Cage-like Cations
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Institute of Chemical Materials, CAEP, Mianyang 621999, China

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    摘要:

    基于两种乌洛托品笼状阳离子结构,合成了两种新的五唑盐——乌洛托品五唑盐(C6H13N91)和甲基化乌洛托品五唑盐(C7H15N92)。通过X-射线单晶衍射、红外光谱(IR)、质谱(MS)和核磁共振(NMR)对合成的五唑盐进行了结构表征,并采用热重分析(TG)和差示扫描量热分析(DSC)测试其热分解行为。使用原子化法计算了化合物12的生成焓,使用EXPLO5预测了爆轰性能,并采用BAM方法测试其撞击感度和摩擦感度。测试结果显示,化合物1属于单斜晶系(P21/c),晶胞参数为a=13.6795(2) ?,b=11.6892(1) ?,c=12.5941(2) ?,V=1937.53(5) ?3α=γ=90°,β=105.822(1)°,Z=8,Dc=1.448 g·cm-3,化合物2属于单斜晶系(P21/m),晶胞参数为a=6.9025(5) ?,b=7.6042(5) ?,c=10.6808(9) ?,V=538.50(7) ?3α=γ=90°,β=106.148(8)°,Z=2,Dc=1.389 g·cm-3。化合物12的热分解温度分别为90.0 ℃和82.8 ℃,理论爆速爆压分别为8291 m·s-1,20.33 GPa和7862 m·s-1,17.41 GPa。测得化合物12的撞击感度和摩擦感度分别为5 J,288 N和3 J,86 N。

    Abstract:

    Based on two urotropine cage-like cationic structures, two new pentazolate salts, urotropine pentazolate salt (C6H13N91) and methylated urotropine pentazolate salt (C7H15N92), were synthesized. The synthesized pentazolate salts were structurally characterized by X-ray single crystal diffraction, infrared spectroscopy (IR), mass spectrometry (MS) and nuclear magnetic resonance (NMR), and were analyzed by thermogravimetric analysis (TG) and differential scanning calorimetry (DSC) to evaluate their thermal decomposition behaviors. The formation enthalpy of compound 1 and 2 was calculated using the atomization method, the detonation performance was predicted using EXPLO5, and the impact sensitivity and friction sensitivity were tested using the BAM method. The results show that compound 1 belongs to the monoclinic crystal system (P21/c), and the crystal cell parameters are a=13.6795(2) ?, b=11.6892(1) ?, c=12.5941(2) ?, V=1937.53(5) ?3α=γ=90°, β=105.822(1)°, Z=8, Dc=1.448 g·cm-3; compound 2 belongs to the monoclinic crystal system (P21/m), and the crystal cell parameters are a=6.9025(5) ?, b=7.6042(5) ?, c=10.6808(9) ?, V=538.50(7) ?3α=γ=90°, β=106.148(8)°, Z=2, Dc=1.389 g·cm-3. The thermal decomposition temperature of compound 1 is 90.0 ℃, and 82.8 ℃ for compound 2. The detonation velocity and pressure of compound 1 and 2 are 8291 m·s-1 and 20.33 GPa, 7862 m·s-1 and 17.41 GPa, respectively. While the measured impact sensitivity and friction sensitivity of compound 1 and 2 are 5 J and 288 N, 3 J and 86 N, respectively.

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江天宇,刘天林,王康才,等. 基于乌洛托品笼状结构阳离子的五唑盐合成[J]. 含能材料,DOI:10.11943/CJEM2024091.

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  • 收稿日期: 2024-03-22
  • 最后修改日期: 2024-05-27
  • 录用日期: 2024-05-23
  • 在线发布日期: 2024-05-24
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