Introduction of the acylamino group to bridged bis(nitroamino-1,2,4-triazole): a strategy for tuning the sensitivity of energetic materials,New Journal of Chemistry

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Introduction of the acylamino group to bridged bis(nitroamino-1,2,4-triazole): a strategy for tuning the sensitivity of energetic materials
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2021-08-23 , DOI: 10.1039/d1nj03551g
Dongxu Chen ₁ , Jiangshan Zhao ₁ , Hongwei Yang ₁ , Hao Gu ₁ , Guangbin Cheng ₁

Affiliation

In this work, the acylamino group has been introduced into energetic materials to build acylamino-bridged bis(1,2,4-triazole) 3 and its nitration derivative 4. Both 3 and 4 were thoroughly characterized via spectroscopic and structural methods. In addition, their sensitivities toward friction and impact were determined and the energetic performances of 3 and 4 were calculated using the EXPLO5 code. Compound 3 is insensitive to mechanical stimulation (IS: 40 J, FS: 320 N). Besides, compared with the C–C-bonded compound DNABT (IS: 3 J, D: 8355 m s⁻¹) without any bridging group, 4 achieves a balance between the sensitivity (IS: 18 J, FS: 200 N) and the detonation velocity (D: 8564 m s⁻¹). The effect of introducing an acylamino group into 3 and 4 was elucidated using HOMO–LUMO analysis and the anisotropy of the induced current-density method.

中文翻译：

将酰氨基引入桥连双（硝基氨基-1,2,4-三唑）：调节含能材料灵敏度的策略

在这项工作中，酰氨基已被引入含能材料以构建酰氨基桥连的双（1,2,4-三唑）3及其硝化衍生物4。两个3和4进行了彻底其特征在于通过光谱和结构的方法。此外，确定了它们对摩擦和冲击的敏感性，并使用 EXPLO5 代码计算了3和4的能量性能。化合物3对机械刺激不敏感 (IS: 40 J, FS: 320 N)。此外，与 C-C 键合的化合物DNABT (IS: 3 J, D : 8355 ms ^-1) 在没有任何桥接基团的情况下，4实现了灵敏度 (IS: 18 J, FS: 200 N) 和爆速 ( D : 8564 ms ^-1 )之间的平衡。使用 HOMO-LUMO 分析和感应电流密度方法的各向异性阐明了将酰氨基引入3和4的效果。

更新日期：2021-09-14

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