School of Chemistry and Environmental Engineering, Sichuan University of Science & Engineering, 180 Xueyuan Street, Huixing Lu, Zigong, Sichuan 643000, China.
Dalton Trans. 2019 Mar 5;48(10):3237-3242. doi: 10.1039/c8dt05071f.
A class of polyazole energetic compounds (combination of tetrazolyl, dinitromethyl and triazole) was obtained from 4,5-dicyanotriazole. All the new compounds were fully characterized by IR, NMR [1H, 13C{1H}], elemental analysis, and differential scanning calorimetry (DSC). Compounds 5, 6 and 8 were further characterized with single-crystal X-ray diffraction studies. Heats of formation and detonation performances were determined using Gaussian 03 and EXPLO5 v6.01 programs, which show that 5 is a promising green primary explosive and 7 as a secondary explosive has a detonation velocity superior to 1,3,5-trinitrotriazacyclohexane (RDX).
一类聚唑类高能化合物（由四唑基、二硝甲基和三唑基组成）是由 4,5-二氰基三唑得到的。所有的新化合物都通过红外光谱、核磁共振氢谱[1H, 13C{1H}]、元素分析和差示扫描量热法（DSC）进行了全面的表征。化合物 5、6 和 8 进一步通过单晶 X 射线衍射研究进行了表征。使用 Gaussian 03 和 EXPLO5 v6.01 程序计算了生成热和爆轰性能，结果表明 5 是一种很有前途的绿色起爆药，而 7 作为二级炸药，其爆速优于 1,3,5-三硝基三嗪环（RDX）。
