硝化作用
桥接(联网)
材料科学
能量密度
纳米技术
组合化学
工程物理
有机化学
计算机科学
工程类
化学
计算机网络
作者
Pingping Yi,Chia-Wen Lin,Xiao‐Yi Yi,Piao He,Tingwei Wang,Jian Guo Zhang
标识
DOI:10.1021/acsami.4c04185
摘要
Nitro groups have been demonstrated to play a decisive role in the development of the most powerful known energetic materials. Two trinitromethyl-substituted 1H-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 8 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.
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