Detonation performance enhancement through a positional isomerism modification strategy

The design, synthesis, physical properties, and calculated detonation performances of two skeleton isomeric energetic compounds containing tetrazole were introduced. By changing the chemical modification sites of the original fused-pyrimidine skeleton, a new pyrazolo[5,1-c][1,2,4]triazine framework was designed to compensate for the inability to functionalize CH sites in the original backbone. The potential energetic molecule 4-amino-8-nitro-3-(1H-tetrazol-5-yl)pyrazolo[5,1-c][1,2,4]triazin-7(6H)-one (PTT) was synthesized and characterized, which exhibits a moderate thermal decomposition temperature of 278.8 °C, good detonation velocity of 8620 m s⁻¹, and desirable mechanical sensitivity. A comprehensive comparison between original 2-nitro-6-(1H-tetrazol-5-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (NPT) and PTT suggests that positional isomerism modulation holds broad prospects in the design of energetic materials.