A novel coplanar bicyclic cation 3-(5-amino-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-amine (AOAT) was proposed to widen the research of energetic cations, and four salts were synthesized via neutralization reaction in high yield. The single-crystal X-ray diffraction, multinuclear NMR (¹H and ¹³C), IR, MS spectra, elemental analysis, differential scanning calorimetry (DSC), and thermos-gravimetric (TG) analysis techniques were employed to verify and characterize the structures and thermal stability of the four salts respectively. Based on the combination of experimentally determined densities and enthalpies of formation, the energetic properties of the two energetic salts AOATP and AOATN were determined using EXPLO5 program. Compared with those known energetic salts, AOATP and AOATN exhibited high densities (1.829–1.871 g·cm⁻³), acceptable detonation performance (D: 8359–8465 m·s⁻¹; P: 28.4–30.3 GPa), good thermal stability (T_d: 177–238 °C), as well as satisfied mechanical sensitivities (IS: 16–22 J; FS: 188–216 N). Hirshfeld surfaces and assiciated 2D fingerprint plots as well as non-covalent interactions were adopted to examine the intermolecular interactions of the four salts. The results indicate that ionic bonds, hydrogen bonds, and π-π stacking interactions are responsible for the high densities and excellent properties of 5-amino-3-(5-amino-1,2,4-oxadiazol-3-yl)-1H-1,2,4-triazolium perchlorate and nitrate salts, suggesting that the AOAT is a potential cation in the construction of high-performance energetic materials and that cations with coplanar conjugated structures could effectively improve the detonation properties and stability.

提出了一种新型共面双环阳离子 3-(5-amino-1H-1,2,4-triazol-3-yl)-1,2,4-oxadiazol-5-amine (AOAT) 以拓宽高能阳离子的研究，并通过中和反应以高产率合成了四种盐。单晶 X 射线衍射、多核 NMR（¹ H 和¹³C)、IR、MS 光谱、元素分析、差示扫描量热法 (DSC) 和热重 (TG) 分析技术分别用于验证和表征四种盐的结构和热稳定性。基于实验确定的密度和形成焓的组合，使用 EXPLO5 程序确定了两种含能盐 AOATP 和 AOATN 的能量特性。与已知的含能盐相比，AOATP 和 AOATN 具有高密度（1.829–1.871 g·cm ^-3）、可接受的爆轰性能（D：8359-8465 m·s ^-1；P：28.4-30.3 GPa）、良好的热稳定性( _Td：177–238 °C），以及满意的机械灵敏度（IS：16–22 J；FS：188–216 N）。采用 Hirshfeld 表面和相关的 2D 指纹图以及非共价相互作用来检查四种盐的分子间相互作用。结果表明，离子键、氢键和 π-π 堆积相互作用是 5-amino-3-(5-amino-1,2,4-oxadiazol-3-yl)-的高密度和优异性能的原因1H-1,2,4-三唑鎓高氯酸盐和硝酸盐，表明AOAT是构建高性能含能材料的潜在阳离子，具有共面共轭结构的阳离子可以有效提高爆轰性能和稳定性。