Nitrogen-rich salts based on the combination of 1,2,4-triazole and 1,2,3-triazole rings: a facile strategy for fine tuning energetic properties†,Journal of Materials Chemistry A

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Nitrogen-rich salts based on the combination of 1,2,4-triazole and 1,2,3-triazole rings: a facile strategy for fine tuning energetic properties†
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2018-01-04 00:00:00 , DOI: 10.1039/c7ta08941d
Zhen Xu _{1,

2,

3,

4} , Guangbin Cheng _{1,

2,

3,

4} , Shunguan Zhu _{1,

2,

3,

4} , Qiuhan Lin _{4,

5,

6,

7} , Hongwei Yang _{1,

2,

3,

4}

Affiliation

The synthesis of four neutral 4-nitro-5-(1,2,4-triazol-3-yl)-2H-1,2,3-triazole compounds in combination with different energetic moieties like amino, nitrimino, nitro, and azo groups is presented. Furthermore, a novel family of energetic salts based on the 4-nitro-5-(5-R-1,2,4-triazol-3-yl)-2H-1,2,3-triazole (2: R = nitrimino; 3: R = nitro) monoanion and dianion were controllably synthesized. All new compounds were fully characterized by IR and multinuclear NMR spectroscopy, elemental analysis and DSC measurements. The molecular structures of 2, 3, 8 and 17 were determined by single-crystal X-ray diffraction. In addition, the heats of formation and detonation performance of all the energetic compounds were calculated using Gaussian 09 and EXPLO5 v6.01 programs, respectively. Both experimental and theoretical evaluations show promising properties for these energetic compounds, such as high density, positive heats of formation, high thermal stabilities, good sensitivities and excellent detonation performances. Among them, 6, 7, 14 to 16, 24 and 25 exhibit favorable overall properties as energetic materials.

中文翻译：

基于1,2,4-三唑和1,2,3-三唑环的组合的富氮盐：微调能量特性的便捷策略†

四个中性的4-硝基-5-（1,2,4-三唑-3-基）-2 H -1,2,3-三唑化合物与不同的高能基团（如氨基，亚硝基，硝基和三氟甲基）结合合成给出了偶氮基团。此外，基于4-硝基-5-（5-R-1,2,4-三唑-3-基）-2 H -1,2,3-三唑的新型高能盐家族（2：R =可控制地合成了亚硝基亚胺；3：R ＝硝基）一价阴离子和二价阴离子。所有新化合物均通过IR和多核NMR光谱，元素分析和DSC测量得到了充分表征。的分子结构2，3，8和17通过单晶X射线衍射确定。此外，分别使用Gaussian 09和EXPLO5 v6.01程序计算了所有高能化合物的形成热和爆轰性能。实验和理论评估都显示了这些高能化合物的良好性能，例如高密度，正形成热，高热稳定性，良好的敏感性和出色的爆炸性能。其中，6，7，14至16，24和25表现出有利的整体性能的高能材料。

更新日期：2018-01-04

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