As an environmentally friendly energetic group, the azide group can not only control the melting point but also increase the energy of the compound. Therefore, the design and synthesis of energetic compounds with azido groups have long been a focus of research in the field of energetic materials. 3-R-4-(5-methyleneazide-1,2,4-oxadiazol-3-yl)furazan energetic materials were synthesized and fully characterized. Using computational chemistry methods, the interactions of some compounds were studied, and the physical and chemical properties of all of compounds were examined. The results show that 3-amino-4-(5-methyleneazide-1,2,4-oxadiazol-3-yl)furazan (2) has a melting point similar to that of TNT and can be a potential carrier for molten-cast explosives. Hydroxylamine salt (4) has an excellent detonation velocity and detonation pressure of 9090 m s⁻¹ and 35.76 GPa, respectively, and its energy is significantly higher than that of RDX, enabling replacement of RDX as a high-energy explosive. Although the detonation performance of compound 4 is slightly lower than that of HMX, its sensitivity is better than that of HMX, which shows that compound 4 still has a high application value. Non-covalent interactions (NCIs) and Hirshfeld surface models indicate that hydrogen bonding and π–π interactions are the key factors that reduce the sensitivity of compounds. Therefore, our results for 3-R-4-(5-methyleneazide-1,2,4-oxadiazol-3-yl)furazan energetic materials suggest that it may be competitive for application in both molten-cast explosives and high-energy explosives.

中文翻译：

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3-R-4-(5-Methyleneazide-1,2,4-oxadiazol-3-yl)furazan及其离子盐作为低灵敏度高爆能材料

叠氮基作为一种环保的含能基团，不仅可以控制熔点，还可以增加化合物的能量。因此，设计合成具有叠氮基的含能化合物长期以来一直是含能材料领域的研究热点。3- [R -4-（5- methyleneazide -1,2,4-恶二唑-3-基）的合成呋咱高能材料并充分表征。使用计算化学方法，研究了一些化合物的相互作用，并检查了所有化合物的物理和化学性质。结果表明，3-amino-4-(5-methyleneazide-1,2,4-oxadiazol-3-yl)furazan ( 2 ) 具有与TNT相似的熔点并且可以成为熔铸炸药的潜在载体。羟胺盐( 4 )具有优异的爆速和爆压分别为9090 ms ^-1和35.76 GPa，其能量明显高于RDX，可替代RDX作为高能炸药。虽然化合物4的爆轰性能略低于HMX，但其灵敏度却优于HMX，说明化合物4仍有很高的应用价值。非共价相互作用 (NCIs) 和 Hirshfeld 表面模型表明氢键和 π-π 相互作用是降低化合物灵敏度的关键因素。因此，我们对 3 - R -4-(5-methyleneazide-1,2,4-oxadiazol-3-yl)furazan 含能材料的研究结果表明它在熔铸炸药和高能炸药中的应用可能具有竞争力.