3-(1H-四唑)-7-(三氟甲基)-1,2,4-三唑[5,1-c]-1,2,4-三嗪-4-氨基的制备及性能  

Synthesis and Properties of 3-(1H-Tetrazol-5-yl)-7-(trifluoromethyl)-1,2,4-triazolo[5,1-c]-1,2,4-triazin-4-amine

作　　者：张荣政 陆明[1] 许元刚 ZHANG Rong-zheng;LU Ming;XU Yuan-gang(School of Chemical Engineering,Nanjing University of Science&Technology,Nanjing 210094,China)

机构地区：[1]南京理工大学化工学院,江苏南京210094

出　　处：《含能材料》2024年第6期584-590,共7页Chinese Journal of Energetic Materials

基　　金：国家自然科学基金(22105102,22135003)。

摘　　要：以5-(三氟甲基)-1,2,4-三唑-3-胺为原料,两步合成了一种含氟稠环含能化合物3-(1H-四唑)-7-(三氟甲基)-1,2,4-三唑[5,1-c]-1,2,4-三嗪-4-氨基(2)。采用X射线单晶体衍射仪确定了目标化合物的晶体结构,通过核磁共振、傅里叶红外光谱、差示扫描量热仪对其进行了结构测试与性能表征,通过EXPLO5预测了爆轰性能,采用BAM标准方法进行了感度测定。结果表明,合成过程高效、无毒、简单,所得目标化合物的晶体2·DMF属于三斜晶系,Pī空间群,晶胞参数a=4.9035(10)Å,b=10.219(2)Å,c=15.194(3)Å,V=720.4(3)Å^(3),α=107.163(6)°,β=92.486(7)°,γ=96.4438(7)°,Z=2;其理论爆速爆压分别为6933 m·s^(-1)和17.1 GPa,撞击感度>40 J,摩擦感度>360 N。A trifluoromethyl-containing fused triazole-triazine energetic molecule,3-(1H-tetrazol-5-yl)-7-(trifluoromethyl)-1,2,4-triazolo[5,1-c]-1,2,4-triazin-4-amine(2),was synthesized in two steps from 5-(trifluoromethyl)-1,2,4-triazol-3-amine.The crystal structure of this compound was characterized by X-ray single crystal diffraction.Its structure and properties were characterized by 1H and 13C Nuclear Magnetic Resonance Spectroscopy(NMR),Fourier Transform infrared spectroscopy(FT-IR)and differential scanning calorimetry(DSC).The detonation performance of compound 2 was predicted by EXPLO5 and and sensitivity testing was performed according to the BAM standard method.Results show that compound 2 belongs to the triclinic space group Pī,a=4.9035(10)Å,b=10.219(2)Å,c=15.194(3)Å,V=720.4(3)Å^(3),α=107.163(6)°,β=92.486(7)°,γ=96.4438(7)°,Z=2.The theoretical detonation velocity and pressure of compound 2 are 6933 m·s^(-1) and 17.1 GPa,respectively.Its measured impact sensitivity is more than 40 J and the friction sensitivity is larger than 360 N.

关 键 词：性能计算 有机合成 热分解温度 晶体结构 三氟甲基 

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]