The combination of superior energetic structural fragments is a feasible route to design new energetic materials. In this work, selected metal and nitrogen-rich salts based on 3,4-dinitro-1-(1H-tetrazol-5-yl)-1H-pyrazol-5-amine (HANTP) are prepared and characterized by ¹H/¹³C NMR, IR spectroscopy, and elemental analysis. The crystal structures of neutral HANTP (2), and its potassium (4), sodium (5), ammonium (6), and guanidinium (9) salts are determined by single-crystal X-ray diffraction, and their properties (density, thermal stability, and sensitivity towards impact and friction) are investigated. The detonation properties are evaluated by the EXPLO5 (v6.01) program using the measured density and calculated heat of formation (Gaussian 03). All compounds exhibit thermal stabilities with decomposition temperatures ranging from 171 to 270 °C, high densities (1.61–2.92 g cm⁻³), and high positive heats of formation (630.4–1275.2 kJ mol⁻¹). The inorganic salts (4 and 5) assume particular structures (two-dimensional and one-dimensional metal–organic frameworks, respectively). Suitable impact and friction sensitivities and being free of toxic metals place these compounds within the green primary explosives group and several of the new organic salts exhibit detonation and other properties that compete with, or exceed the performance of those of HMX.

中文翻译：

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3,4-二硝基-1-（1 H-四唑-5-基）-1 H-吡唑-5-胺（HANTP）及其盐：初级和次级炸药†

优异的高能结构片段的组合是设计新的高能材料的可行途径。在这项工作中，制备了基于3,4-二硝基-1-（1 H-四唑-5-基）-1 H-吡唑-5-胺（HANTP）的选定的金属和富氮盐，并通过¹ H对其进行了表征/ ¹³ C NMR，IR光谱和元素分析。中性HANTP（2）及其钾（4），钠（5），铵（6）和胍（9）的晶体结构。通过单晶X射线衍射确定盐，并研究其性质（密度，热稳定性以及对冲击和摩擦的敏感性）。爆炸特性通过EXPLO5（v6.01）程序使用测得的密度和计算出的地层热（Gaussian 03）进行评估。所有化合物均表现出热稳定性，分解温度范围为171至270°C，具有高密度（1.61-2.92 g cm ^-3）和高正形成热（630.4-1275.2 kJ mol ^-1）。无机盐（4和5）采用特定的结构（分别为二维和一维金属有机框架）。合适的冲击和摩擦敏感性以及不含有毒金属的化合物，使这些化合物属于绿色初级炸药组，并且几种新的有机盐表现出的爆轰性和其他性能可与HMX媲美，甚至超过HMX的性能。