Yi Pingping, Lin Chenchen, Yi Xiaoyi, He Piao, Wang Tingwei, Zhang Jianguo
College of Chemistry and Chemical Engineering, Central South University, Changsha, Hunan 410083, China.
State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China.
ACS Appl Mater Interfaces. 2024 Apr 29. doi: 10.1021/acsami.4c04185.
Nitro groups have been demonstrated to play a decisive role in the development of the most powerful known energetic materials. Two trinitromethyl-substituted 1-1,2,4-triazole bridging nitropyrazoles were first synthesized by straightforward routes and were characterized by chemical (MS, NMR, IR spectroscopy, and single-crystal X-ray diffraction) and experimental analysis (sensitivity toward friction, impact, and differential scanning calorimetry-thermogravimetric analysis test). Their detonation properties (detonation pressure, detonation velocity, etc.) were predicted by the EXPLO5 package based on the crystal density and calculated heat of formation with Gaussian 09. These new trinitromethyl triazoles were found to show suitable sensitivities, high density, and highly positive heat of formation. The combination of exceedingly high performances superior to those of HMX (1,3,5,7-tetranitrotetraazacyclooctane), and its straightforward preparation highlights compound as a promising high-energy density material (HEDM). This work supports the effectivity of utterly manipulable nitration and provides a generalizable design synthesis strategy for developing new HEDMs.
硝基已被证明在已知最强力含能材料的发展中起决定性作用。通过直接路线首次合成了两种三硝基甲基取代的1,2,4 - 三唑桥连硝基吡唑，并通过化学方法（质谱、核磁共振、红外光谱和单晶X射线衍射）以及实验分析（对摩擦、撞击的敏感性和差示扫描量热 - 热重分析测试）对其进行了表征。基于晶体密度并使用高斯09计算生成热，通过EXPLO5软件包预测了它们的爆轰性能（爆轰压力、爆轰速度等）。发现这些新型三硝基甲基三唑具有合适的敏感度、高密度和高度正的生成热。其卓越性能优于HMX（1,3,5,7 - 四硝基四氮杂环辛烷），且制备方法简单，这突出了该化合物作为一种有前景的高能量密度材料（HEDM）的特点。这项工作支持了完全可控硝化的有效性，并为开发新型HEDM提供了一种可推广的设计合成策略。
