A new super heat-resistant explosive, potassium 4-(5-amino-3-nitro-1H-1,2,4-triazol-1-yl)-3,5-dinitropyrazole (KCPT, 1), featuring a three-dimensional (3D) energetic metal-organic framework (MOF) was synthesized and fully characterized. The new 3D MOF was found to be extremely heat-resistant, having a high decomposition temperature of 323 °C. In addition, KCPT exhibits the best calculated detonation performance (v =8457 m s , p=32.5 GPa) among the reported super heat-resistant explosives or energetic potassium salts while retaining a suitable impact sensitivity of 7.5 J, which makes it one of the most promising heat-resistant explosives.

The combination of superior energetic structural fragments is a feasible route to design new energetic materials.

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A novel energetic heat-resistant explosive, 1-(3,5-dinitro-1H-pyrazol-4-yl)-3-nitro-1H-1,2,4-triazol-5-amine (HCPT), has been synthesized along with its salts. An intensive characterization of the compounds is given, including H andC NMR spectroscopy, IR spectroscopy, and elemental analysis. The crystal structures of neutral HCPT (3), its triaminoguanidinium salt (10), 3,4,5-triamino-1,2,4-triazolium salt (12), and copper(ii) complex (16) were determined by single-crystal X-ray diffraction. The physicochemical properties of the compounds, such as density, thermal stability, and sensitivity towards impact and friction were evaluated; all energetic compounds exhibited excellent thermal stabilities with decomposition temperatures ranging from 215 °C to 340 °C, and high positive heats of formation between 622.8 kJ mol and 1211.7 kJ mol. The detonation pressures and velocities for the energetic compounds were calculated using EXPLO5 (V6.01) based on experimental densities and calculated heats of formation, and the corresponding values were in the ranges of 26.5 GPa to 37.8 GPa and 8236 m s to 9167 m s. Based on thermal stability values and energetic parameters, compounds 3 and 7 were superior to those of all of the commonly used heat-resistant explosives, which may find potential application as heat-resistant energetic materials.

E)-1,2-Bis(3,5-dinitro-1H-pyrazol-4-yl)diazene (H 2 NPA, 1) and its energetic salts, which are a series of new, energetic, highly heat-resistant, dense explosives, were synthesized. The explosives contain four nitro groups and an azo-bridged framework and were characterized by 1 H and 13 C NMR (in some cases 15 N NMR) spectroscopy, IR spectroscopy, and elemental analysis. The crystal structures of K 2 NPA (a three-dimensional metalorganic framework, 3D MOF) and the guanidinium salt 4 were determined by single-crystal X-ray diffraction, and their properties (density, thermal stability, and sensitivity towards impact and friction) were investigated. The detonation properties were evaluated from the measured density and calculated heat of formation by the EXPLO5 v6.01 program. All of the salts exhibit thermal stabilities with decomposition temperatures ranging from 156 to 315°C, high densities (1.70-2.15 g cm -3 ), high deto- [a]