5,5'-联四唑-1,1'-二氧二羟铵的合成及其性能

Synthesis and Properties of Dihydroxylammonium 5,5'-Bistetrazole-1,1'-diolate

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.