不敏感含能化合物5,7-二氨基-4,6-二硝基苯并连三唑-1-氧化物的合成、表征与性能（英文）

An Insensitive Energetic Compound 5,7-Diamino-4,6-dinitrobenzotriazol-3-ium-1-oxide:Synthesis,Characterization and Performances

以苦基氯和水合肼为原料,经过环化反应和异常亲核取代氢(VNS)反应合成了不敏感含能化合物5,7-二氨基-4,6-二硝基苯并三连唑-1-氧化物(2),总收率为31%。通过~1H NMR,^(13)C NMR,FT-IR和元素分析表征了题称化合物及其中间体的结构。优化了VNS反应条件。推测了4,6-二硝基苯并三连唑-1-氧化物(1)环化反应机理。利用量子化学的方法对题称化合物进行了静电势(ESP)和电子轨道的计算。对中间体4,6-二硝基苯并三连唑-1-氧化物和题称化合物进行了物化爆轰及热性能研究。结果表明,确定的适宜的VNS反应条件为:盐酸羟胺为VNS试剂,室温下反应5h。题称化合物具有不敏感特性及良好的热稳定性。化合物1中引入两个氨基后形成的化合物2的密度和热稳定性均有所提高,两种化合物的热分解温度分别为201.3,248.5℃,密度分别为1.73,1.76 g·cm^(-3),爆速分别为7371.13,7396.7 m·s^(-1)。

Using picryl chloride and hydrazine hydrate as the starting materials, an insensitive energetic compound 5,7-diamino-4,6-dinitrobenzotriazol- 3-ium-1-oxide（2） was synthesized through cyclization and vicarious nucleophilic substitution （VNS） reactions with a total yield of 31.0%. The structures of the title compound and its intermediate were characterized by ^1 H NMR, ^13C NMR, FT-IR and elementary analysis. The reaction condition of VNS was optimized. A cyclization reaction mechanism of 4,6-dinitrobenzotriazol-3-ium-1 -oxide（1 ） was speculated. The calculations of electrostatic potential（ESP） and molecular orbital of the title compound were performed by quantum chemical method. The detonation properties and thermal property of the titled compound and its intermediate 4,6-dinitrobenzotriazol-3-ium-1 -oxide were studied. Results show that the optimal reaction conditions of VNS were determined as the VNS reagent is NH2OH · HCl, the reaction time at room temperature is 5 h. The titled compound has insensitive characteristic and good thermal stability. The density and thermal stability of compound 2 formed after introducing the two amino groups in compound 1 are improved. Thermal decomposition temperature, density and detonation velocity of two kinds of compounds are 201.3 ℃, 1.73 g · cm^-3 and 7371.13 m · s^-1 for compound 1 and 248.5 ℃, 1.76 g · cm^-3 and 7396.7 m ·s^-1 for compound 2.