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含能材料  2014 

5,5′-联四唑-1,1′-二氧二羟铵的合成及其性能

DOI: 10.3969/j.issn.1006-9941.2014.03.011

Keywords: 有机化学,含能离子盐,5,5′-联四唑-1,1′-二氧二羟铵(TKX-50),合成,性能

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Abstract:

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1.918g·cm-3。基于该密度,计算出该含能盐爆速9698m·s-1,爆压42.4GPa,摩擦感度和撞击感度分别为120N和20J,性能优于奥克托今(HMX)和六硝基六氮杂异戊兹烷(CL-20)。

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