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首页> 外文期刊>Zeitschrift fur Anorganische und Allgemeine Chemie >5-azido-1H-tetrazole - Improved synthesis, crystal structure and sensitivity data
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5-azido-1H-tetrazole - Improved synthesis, crystal structure and sensitivity data

机译：5-azido-1H-tetrazole-改进的合成，晶体结构和灵敏度数据

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摘要

Due to the highly explosive nature of 5-azido-1H-tetrazole (1), its characterization has not been fully described in the literature yet. In addition, the previously published crystal structure was of low quality, and therefore the position of the hydrogen atom was not certain. In order to resolve these problems, 1 was prepared in an improved synthesis, and the results of the subsequent detailed reinvestigation and characterization are given. The reaction of cyanogen bromide with two equivalents of sodium azide at low temperatures yielded sodium 5-azidotetrazolate, which was protonated using dilute hydrochloric acid. The product 1 was isolated and characterized using multinuclear (H-1, C-13, N-15) NMR spectroscopy, vibrational (IR and Raman) spectroscopy and mass spectrometry. The structure of 1 in the crystalline state was determined using low-temperature single-crystal X-ray diffraction. In addition, the optimized gas-phase structures of the 5-azido-1H-tetrazole and 5-azido-2H-tetrazole isomers were calculated (MP2/aug-cc-pVDZ) and the electronic energies were compared. The heat of formation of 1 was calculated and several detonation parameters were estimated using the EXPLO5 software. The thermal behavior was investigated using DSC (differential scanning calorimetry) and the sensitivity of this highly energetic material was tested using the BAM drophammer, ESD and friction tester. X-ray: 1: monoclinic, P2(1/c), a = 13.265(2) angstrom, b = 4.9693(6) angstrom, c = 16.304(3) angstrom, beta = 127.04(1)degrees, V = 857.9(3) angstrom(3), Z = 8, p = 1.720 g cm(-3).
机译：由于5-叠氮基-1H-四唑（1）具有高度爆炸性，因此其特征尚未在文献中得到充分描述。另外，先前公开的晶体结构质量低下，因此氢原子的位置不确定。为了解决这些问题，以改进的合成方法制备了1，并给出了随后详细重新研究和表征的结果。溴化氰与两当量的叠氮化钠在低温下反应，生成5-叠氮四唑酸钠，将其用稀盐酸质子化。分离产物1并使用多核（H-1，C-13，N-15）NMR光谱，振动（IR和拉曼）光谱和质谱进行表征。使用低温单晶X射线衍射确定结晶态1的结构。另外，计算了5-叠氮基-1H-四唑和5-叠氮基-2H-四唑异构体的最佳气相结构（MP2 / aug-cc-pVDZ），并比较了电子能量。使用EXPLO5软件计算了1的形成热，并估算了几个爆轰参数。使用DSC（差示扫描量热法）研究了热行为，并使用BAM落锤，ESD和摩擦测试仪测试了这种高能材料的灵敏度。 X射线：1：单斜晶，P2（1 / c），a = 13.265（2）埃，b = 4.9693（6）埃，c = 16.304（3）埃，beta = 127.04（1）度，V = 857.9 （3）埃（3），Z = 8，p = 1.720 g cm（-3）。

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