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OA北大核心CSTPCD
Synthesis and Properties of 3-(1H-Tetrazol-5-yl)-7-(trifluoromethyl)-1,2,4-triazolo[5,1-c]-1,2,4-triazin-4-amine
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)Å3,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 character-ized by 1H and 13C Nuclear Magnetic Resonance Spectroscopy(NMR),Fourier Transform infrared spectroscopy(FT-IR)and dif-ferential 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)Å3,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.
张荣政;陆明;许元刚
南京理工大学 化工学院,江苏 南京 210094
武器工业
性能计算有机合成热分解温度晶体结构三氟甲基
property computationorganic synthesisthermal decomposition temperaturecrystal structuretrifluoromethyl
《含能材料》 2024 (006)
584-590 / 7
国家自然科学基金(22105102,22135003) Natural Science Foundation of China(Nos.22105102,22135003)
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