Boosting Intermolecular Interactions of Tetrazole and 1,2,4-Oxadiazole Enables Achieving High-Energy Insensitive Materials

• Published in: Crystal growth & design 2024-08, Vol.24 (15), p.6204-6210
• Main Authors: Zhang, Huaqi, Zou, Yongbin, Hao, Xue, Liu, Yaxin, Zhang, Guofeng, Dong, Zhen, Ye, Zhiwen
• Format: Article
• Language: English
• ISSN: 1528-7483; 1528-7505
• DOI: 10.1021/acs.cgd.4c00351

Noncovalent interactions in energetic compounds have a significant impact on physical and chemical properties, such as thermal stability, sensitivity, and density. By connecting 1,2,4-oxadiazole and tetrazole, we synthesized a series of new energetic compounds. These materials exhibit extensive noncovalent interactions (π–π interactions and hydrogen bonding) between molecules, leading to good detonation performance. Among them, compounds 4 and 6–8 exhibit high thermal stability (187–268 °C) and good detonation properties (7679–8293 m s–1; 21.0–24.6 GPa), as well as low mechanical sensitivity [friction sensitivity (FS) > 360 N; impact sensitivity (IS) > 40 J]. In particular, compound 9 reveals excellent comprehensive performance (Tdec = 185 °C, D = 8246 m s–1, P = 26.5 GPa, FS = 324 N, and IS = 32 J). These compounds exhibit low sensitivity, high thermal stability, and excellent detonation performance. Furthermore, utilizing the azo bridge could further reinforce the energy level, leading to the development of high-energy insensitive compounds.