Synthesis and characterization of potential polycyclic energetic materials using bicyclic triazole and azetidine structures as building blocks
Xinbo Yang, Chen-hui Jia, Xiang-yan Miao, Yuchuan Li, Siping Pang
Abstract
-dimethyl)-3'-(3,3'-dinitroazetidine)-4,4'-bi-1,2,4-triazole (5), and 5,5'-diazido-3,3'-bis(3,3'-difluoroazetidine)-4,4'-azo-1,2,4-triazole (6). These designed and synthesized polycyclic compounds (1, 2, 3) have high decomposition temperatures (>200 °C). The molecular van der Waals surface electrostatic potentials suggested the reactivity of compounds 1, 2, and 3 when attacked by nucleophiles. The natural bond orbital and Hirshfeld surface analysis proved the essential reason for the stability of these compounds in theory. The formula design example suggests that some triazolyl polycyclic compounds (4, 5, and 6) are potentially explosives, suggesting that this strategy is feasible for constructing the triazolyl polycyclic energetic compounds.