3,5-二氨基苦味酸及其金属配合物的合成、晶体结构与性能分析  

Synthesis,Crystal Structure and Properties of 3,5-Diaminopicric Acid and Its Metal Complexes

作　　者：孙善虎 王菲 闫镒腾 胡遵健 索志荣 SUN Shan-hu;WANG Fei;YAN Yi-teng;HU Zun-jian;SUO Zhi-rong(Analysis and Test Center,Southwest University of Science and Technology,Mianyang Sichuan 621002,China;Liming Research&Design Institute of Chemical Industry Co.Ltd.,Luoyang Henan 471000,China)

机构地区：[1]西南科技大学分析测试中心,四川绵阳621002 [2]黎明化工研究设计院有限责任公司,河南洛阳471000

出　　处：《火炸药学报》2023年第12期1073-1078,共6页Chinese Journal of Explosives & Propellants

基　　金：西南科技大学博士基金项目(No.22zx7134);西南科技大学大学生创新基金项目(No.CX23-016)。

摘　　要：为了解决2,4,6-三硝基苯酚(TNP)的高感度和高酸性等问题,以TNP为原料,经氨基化和配位反应合成了一种TATB类似物3,5-二氨基苦味酸(DAP)及其钠盐(SDAP);采用X-射线单晶衍射、红外光谱等对其进行结构表征;通过同步热分析仪(TG-DSC)对其热稳定性进行研究;测试了其机械感度,并运用Gaussian 09程序和Kamlet-Jacobs方程计算其爆轰参数。结果表明,DAP晶体属于正交晶系,P21空间群,晶体密度为1.88g/cm^(3),初始化学分解温度为265℃;理论爆速为8527m/s,理论爆压为33.1GPa;SDAP晶体属于三斜晶系,P-1空间群,晶体密度为1.94g/cm^(3),初始化学分解温度达到314℃;理论爆速为8332m/s,理论爆压为32.1GPa,与1,3,5-三氨基-2,4,6-三硝基苯(TATB)相当。基于两者具有典型的层状分子排列方式,实测机械感度均明显低于TNP。DAP和SDAP都展现出良好的热稳定性和安全性。To solve the problems of high sensitivity and high acidity of 2,4,6-trinitrophenol(TNP),a TATB analogue of 3,5-diaminopicric acid(DAP)and its sodium salt(SDAP)were synthesized through amination and coordination reactions by using TNP as raw material.The structures were characterized by single crystal X-ray diffraction analysis and IR spectroscopy.The thermal behaviors were studied by simultaneous thermal analyzer(TG-DSC).The detonation parameters were calculated using Gaussian 09 program and Kamlet-Jacobs equation.The results show that DAP belongs to the orthomorphic system,P 21 space group.The crystal density is 1.88 g/cm^(3),and the initial chemical decomposition temperature is 265℃.The theoretical detonation velocity is 8527 m/s and the theoretical detonation pressure is 33.1 GPa for DAP.SDAP belongs to the triclinic system,P-1 space group.The crystal density is 1.94 g/cm^(3),and the initial chemical decomposition temperature is 314℃.The theoretical detonation velocity is 8332 m/s and the theoretical detonation pressure is 32.1 GPa for SDAP,which are equivalent to 1,3,5-triamino-2,4,6-trinitrobenzene(TATB).Based on the typical layered molecular arrangement,their measured mechanical sensitivities are significantly lower than those of TNP.Both DAP and SDAP show good thermal stability and safety performances.

关 键 词：有机化学 2 4 6-三硝基苯酚 氨基化 配位反应 TATB类似物 DAP SDAP TNP 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O62[理学—有机化学]