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首页> 外文期刊>RSC Advances >Novel catenated N6 energetic compounds based on substituted 1,2,4-triazoles: synthesis, structures and properties
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Novel catenated N6 energetic compounds based on substituted 1,2,4-triazoles: synthesis, structures and properties

机译：基于取代的1,2,4-三唑的新型链状N6高能化合物：合成，结构和性质

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摘要

1-Amino-3,5-dinitro-1,2,4-triazole (ADNT) was prepared using an efficient N-amination process. Three novel catenated N _(6) energetic derivatives of ADNT, which contain 1,1′-azobis(3,5-dinitro-1,2,4-triazole) (ABDNT), 1,1′-azobis(3-chloro-5-nitro-1,2,4-triazole) (ABCNT) and 1,1′-azobis(3,5-diazido-1,2,4-triazole) (ABDAT), were synthesized from N-amino oxidative-coupling reactions of ADNT. All compounds were fully characterized by ~(1) H and ~(13) C nuclear magnetic resonance spectroscopies, infrared spectroscopy, elemental analysis, mass spectrum, as well as differential scanning calorimetry (DSC). The crystal structure of compound ABCNT was confirmed by single-crystal X-ray diffraction showing an extensive conjugated structure. The densities of energetic derivatives ranged from 1.71 to 1.93 g cm ~(?3) , and all compounds have positive heats of formation in the range of 774.8 to 2150.8 kJ mol ~(?1) . Based on the measured densities and calculated heats of formation, theoretical performance calculations, including detonation pressures (29.6–42.4 GPa) and detonation velocities (8.22–9.49 km s ~(?1) ) were carried out using the Gaussian 09 program and Kamlet–Jacobs equations, and they compared favorably with those of TNT and RDX. These properties make them potentially competitive as new high energy-density compounds.
机译：使用有效的N胺化工艺制备了1-Amino-3,5-dinitro-1,2,4-triazole（ADNT）。 ADNT的三种新型链状N _（6）高能衍生物，分别包含1,1'-偶氮双（3,5-二硝基-1,2,4-三唑）（ABDNT），1,1'-偶氮双（3-氯） N-氨基氧化合成了-5-硝基-1,2,4-三唑（ABCNT）和1,1'-偶氮双（3,5-重氮基-1,2,4-三唑）（ABDAT）。 ADNT的偶联反应。所有化合物均通过〜（1）H和〜（13）C核磁共振波谱，红外光谱，元素分析，质谱以及差示扫描量热法（DSC）进行了全面表征。通过单晶X射线衍射确认化合物ABCNT的晶体结构，显示出广泛的共轭结构。高能衍生物的密度范围为1.71至1.93 g cm〜（？3），所有化合物的正形成热均在774.8至2150.8 kJ mol〜（？1）范围内。根据测得的密度和计算出的地层热，使用高斯09程序和卡姆雷特理论（Kamlet-t）进行了理论性能计算，包括爆炸压力（29.6–42.4 GPa）和爆炸速度（8.22–9.49 km s〜（？1））。 Jacobs方程，它们与TNT和RDX的方程相比具有优势。这些特性使它们具有作为新的高能量密度化合物的潜在竞争能力。

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