5‐(Tetrazol‐1‐yl)‐2H‐tetrazole (1), or 1,5′‐bistetrazole, was synthesized by the cyclization of 5‐amino‐1H‐tetrazole, sodium azide and triethyl orthoformate in glacial acetic acid. A derivative of 1, 2‐methyl‐5‐(tetrazol‐1‐yl)tetrazole (2) can be obtained by this method starting from 5‐amino‐2‐methyl‐tetrazole. Furthermore, selected salts of 1 with nitrogen‐rich and metal (alkali and transition metal) cations, including hydroxylammonium (4), triaminoguanidinium (5), copper(I) (8) and silver (9), as well as copper(II) complexes of both 1 and 2 were prepared. An intensive characterization of the compounds is given, including vibrational (IR, Raman) and multinuclear NMR spectroscopy, mass spectrometry, DSC and single‐crystal X‐ray diffraction. Their sensitivities towards physical stimuli (impact, friction, electrostatic) were determined according to Bundesamt für Materialforschung (BAM) standard methods. Energetic performance (detonation velocity, pressure, etc.) parameters were calculated with the EXPLO5 program, based on predicted heats of formation derived from enthalpies computed at the CBS‐4M level of theory and utilizing the atomization energy method. From the analytical and calculated data, their potential as energetic materials in different applications was evaluated and discussed.

中文翻译：

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5-（替硝唑-1-基）-2H-四唑的化学：广泛的结构和能量性质研究

5-（替他唑-1-基）-2 H-四唑（1）或1,5'-双四唑是通过5-氨基-1 H-四唑，叠氮化钠和原甲酸三乙酯在冰醋酸中环化而合成的。的衍生物1，2-甲基-5-（四唑-1-基）四唑（2）可以通过这种方法，从5-氨基-2-甲基四唑起始来获得。此外，选择的1的盐与富氮和金属（碱金属和过渡金属）阳离子，包括羟铵（4），三氨基胍（5），铜（I）（8）和银（9）以及铜（II） ）1和2的复数准备好了。对该化合物进行了深入的表征，包括振动光谱（IR，拉曼光谱）和多核NMR光谱，质谱，DSC和单晶X射线衍射。根据BundesamtfürMaterialforschung（BAM）标准方法确定其对物理刺激（撞击，摩擦，静电）的敏感性。利用EXPLO5程序，根据在CBS-4M理论水平上计算出的焓的预测地层热，并利用雾化能量法，计算出了高能性能（爆炸速度，压力等）参数。从分析和计算的数据，评估和讨论了它们在不同应用中作为高能材料的潜力。