Trinitromethyl-Substituted 1H-1,2,4-Triazole Bridging Nitropyrazole: A Strategy of Utterly Manipulable Nitration Achieving High-Energy Density Material

• DOI: 10.1021/acsami.4c04185
• Publication Date: 2024-04-29T14:58:51Z
• Authors: Pingping Yi; Chenchen Lin; Xiaoyi Yi; Piao He; Tingwei Wang; Jianguo Zhang
• Keywords: Energetic material; Thermogravimetric analysis; Detonation velocity; Energy density

Nitro groups have been demonstrated to play a decisive role in the development of most powerful known energetic materials. Two trinitromethyl-substituted 1H-1,2,4-triazole bridging nitropyrazoles were first synthesized by straightforward routes and characterized chemical (MS, NMR, IR spectroscopy, single-crystal X-ray diffraction) experimental analysis (sensitivity toward friction, impact, differential scanning calorimetry-thermogravimetric test). Their detonation properties (detonation pressure, velocity, etc.) predicted EXPLO5 package based on crystal density calculated heat formation with Gaussian 09. These new trinitromethyl triazoles found show suitable sensitivities, high density, highly positive formation. The combination exceedingly performances superior those HMX (1,3,5,7-tetranitrotetraazacyclooctane), its preparation highlights compound 8 as promising high-energy material (HEDM). This work supports effectivity utterly manipulable nitration provides generalizable design synthesis strategy for developing HEDMs.