A series of energetic compounds were derived from [1,2,4]triazolo[1,5-a][1,3,5]triazine and azo-bridged fused backbone by introducing the –NO₂, –NHNO₂, –ONO₂, –N₃, and –NH₂ explosophoric groups. The influence of explosophoric groups on energetic properties has been explored. All the compounds exhibit positive energy content (34.4–1955.4 kJ/mol) and densities (1.71–1.99 g/cm³) subject to fused triazole and triazine framework and various functional groups. The designed compounds with –NHNO₂, –ONO₂, and –NO₂ functional groups possess high detonation velocities (8.23–9.00 km/s), pressures (30.94–37.68 GPa), Gurney velocities (2.70–2.88 km/s), and power index (109–131%) superior to TNT (6.94 m/s, 22.0 GPa, 2.37 km/s, and 118%) and comparable with RDX (8.60 km/s, 33.92 GPa, 2.93 km/s, and 169%) and HMX (8.90 km/s, 38.39 GPa, 2.97 km/s, and 169%). Based on high nitrogen and energy content, performance parameters, and sensitivity data, the designed compounds show high potential to be used as energetic materials.

Graphical abstract

中文翻译：

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取代三唑-三嗪衍生物作为高能材料：计算研究和评估。

通过引入–NO ₂，–NHNO ₂，–ONO ，从[1,2,4]三唑并[1,5-a] [1,3,5]三嗪和偶氮桥联的稠合主链衍生出一系列高能化合物₂，–N ₃和–NH ₂爆炸基团。已经探索了疏团基团对能量性质的影响。所有化合物均表现出正能量含量（34.4–1955.4 kJ / mol），密度（1.71–1.99 g / cm ³）受稠合的三唑和三嗪骨架和各种官能团的影响。设计的具有–NHNO ₂，–ONO ₂和–NO _2的化合物功能组具有高爆速（8.23–9.00 km / s），压力（30.94–37.68 GPa），格尼速度（2.70–2.88 km / s）和功率指数（109–131％），优于TNT（6.94 m / s） s，22.0 GPa，2.37 km / s和118％）并与RDX（8.60 km / s，33.92 GPa，2.93 km / s和169％）和HMX（8.90 km / s，38.39 GPa，2.97 km / s和169％）。基于高的氮和能量含量，性能参数和灵敏度数据，设计的化合物显示出可用作高能材料的潜力。

图形概要