新型富氮含能离子盐5ATNTZ的设计与合成

Design and Synthesis of New Nitrogen Rich Energetic Ionic Salts

针对气胀式救生衣用产气剂使用需求,设计并合成了一种非金属富氮含能离子盐5ATNTZ(5-氨基四唑3-硝基-1,2,4-三唑)。采用量子化学的方法(DFT),在B3LYP/6-31+G**水平下对5ATNTZ进行了结构优化和振动分析,计算了5ATNTZ的结构和热力学参数。通过红外光谱分析、元素分析、核磁共振分析、质谱分析证实5ATNTZ被成功合成。DSC-TG分析表明:5ATNTZ具有较好的热稳定性。摩擦及撞击感度测试结果表明:5ATNTZ的摩擦感度值大于360N、撞击感度值大于100J,极为钝感,安定性极佳。理论计算与实验测试结果表明:5ATNTZ是一种性能优良的富氮含能化合物,有望作为气体发生剂中的产气药成分。

Aimed at the requirement of aerogenic agents for inflatable life jackets, a non-metallic nitrogen rich energetic ionic salt 5ATNTZ was designed and prepared. Through the method of quantum chemistry(DFT), the structure optimization and vibration analysis of 5ATNTZ were carried out at the level of B3LYP/6-31+G**, and the structure and thermodynamic parameters of 5ATNTZ were calculated. Infrared spectroscopy, elemental analysis, nuclear magnetic resonance analysis and mass spectrometry confirmed that 5ATNTZ was successfully synthesized. DSC-TG analysis shows that 5ATNTZ has good thermal stability. The friction and impact sensitivity test of 5ATNTZ shows that its value of friction sensitivity is higher than 360N and that of impact sensitivity is higher than 100J, it is extremely insensitive and has excellent stability. Based on the results of theoretical calculation and experimental test, 5ATNTZ is a nitrogen rich substance with excellent performance, which is expected to be used as a gas producing composition in gas generating agent.