摘要
以二氯乙二肟、叠氮化钠和二甲基甲酰胺(DMF)为主要原材料,通过两步反应先制备1,1'-二羟基-5,5'-联四唑(1,1'-BTO),再与盐酸羟胺反应合成目标化合物5,5'-联四唑-1,1'-二氧二羟铵(TKX-50),收率73.2%。用Gaussian软件在B3LYP/6-31++G水平下对该离子盐的结构进行模拟,发现其晶体中存在较强的分子间和分子内的氢键作用。这种氢键作用有效提高了TKX-50的密度,达到1.918 g·cm-3。基于该密度,计算出该含能盐爆速9698 m·s-1,爆压42.4 GPa,摩擦感度和撞击感度分别为120 N和20 J,性能优于奥克托今(HMX)和六硝基六氮杂异戊兹烷(CL-20)。
Using dichloro-glyoxime,sodium azide and dimethyl formamide( DMF) as primary materials,the 1,1'- dihydroxy-5,5'-bistetrazole( 1,1'-BTO) was synthesized. Then,it was reacted with the hydroxylamine hydrochloride to form the target compound dihydroxylammonium5,5'-bistetrazole-1,1'-diolate( TKX-50) with a yield of 73. 2%. Its structure was simulated by Gaussian software at the B3 LYP /6-31 + + G level. Results show that there are strong inter-and intra-molecular hydrogen bonds in the solid crystal. These hydrogen bonds effectively improve the density of TKX-50 to 1. 918 g·cm- 3. Based on this density,detonation parameters were calculated. The detonation velocity reaches 9698 m·s- 1,the detonation pressure is 42. 4 GPa,friction sensitivity is 120 N,and impact sensivity is 20 J.
出处
《含能材料》
EI
CAS
CSCD
北大核心
2014年第3期332-336,共5页
Chinese Journal of Energetic Materials
基金
国家自然科学基金资助项目(51374131)