High Density of a New Fused Heterocycle: 7,8‐Dinitro‐4‐oxo‐4,6‐dihydropyrazolo[5, 1‐d][1, 2,3,5]tetrazine 2‐oxide and Its Energetic Salts
High Density of a New Fused Heterocycle: 7,8‐Dinitro‐4‐oxo‐4,6‐dihydropyrazolo[5, 1‐d][1, 2,3,5]tetrazine 2‐oxide and Its Energetic Salts
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DOI：
10.1002/slct.201800005
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发表时间：
2018-05
期刊：
影响因子：
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通讯作者：
Baojing Zhao;Piaopiao Wang;W. Fu;Chuanqiang Li;Zhiming Zhou
中科院分区：
文献类型：
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作者：
Baojing Zhao;Piaopiao Wang;W. Fu;Chuanqiang Li;Zhiming Zhou
本文设计合成了新型稠合杂环化合物7，8-二硝基-4-氧代-4，6-二氢吡唑[5， 1-d][1， 2，3，5]四嗪及其高能盐。通过1H和13C核磁共振光谱、红外光谱和元素分析对所有高能盐进行了表征。钠盐和3，4，5-三氨基-1，2，4-三氮唑盐的结构经单晶X-射线衍射法进一步确证。此外，还评价了它们的主要物理化学性质，如密度、热稳定性和对冲击和摩擦的敏感性。这些盐具有热稳定性，分解温度在171~315 °C之间。理论计算分别用Gaussian03和EXPLO5v6.01程序进行。所有的盐都有正的生成热。综合考虑实验和计算参数，羟胺盐具有较高的密度(ρ=1.95 g cm-3)、可接受的分解温度(Td=171 °C)、良好的爆轰性能(P=39.4 Gpa，Vd=9228 m S-1)和良好的撞击和摩擦感度(IS=19 J，FS=360 N)，这表明它有可能作为一种不太敏感的高能量密度材料使用。
In this work, the new fused heterocyclic compound 7,8‐dinitro‐4‐oxo‐4,6‐dihydropyrazolo[5, 1‐d][1, 2,3,5]tetrazine (HPCM) and its energetic salts were designed and synthesized. All energetic salts were fully characterized by1H and13C nuclear magnetic resonance spectroscopy, infrared spectroscopy, and elemental analysis. The structures of the sodium and 3,4,5‐triamino‐1,2,4,–triazolium salts were further confirmed by single‐crystal X‐ray diffraction. In addition, their key physicochemical properties such as density, thermal stability, and sensitivity towards impact and friction were also evaluated. The salts were thermally stable with decomposition temperatures ranging from 171 to 315 °C. Theoretical calculations associated with heats of formation and detonation performance were performed by Gaussian 03 and EXPLO5 v6.01 programs, respectively. All of the salts were found to have positive heats of formation. Taking both experimental and computational parameters into consideration, the fact that hydroxylammonium salt showed a high density (ρ=1.95 g cm–3), acceptable decomposition temperature (Td=171 °C), excellent detonation performance (P=39.4 Gpa, vD=9228 m s–1) and favorable impact and friction sensitivities (IS=19 J, FS=360 N), indacate that it has the potential to be used as a less sensitive high energy density material.