3,5-二硝基-1,2,4-三唑羟胺盐合成及性能研究

Synthesis and Properties of 3,5-Dinitro-1,2,4-Triazole Hydroxylamine Salt

以3,5-二氨基-1,2,4-三唑(DAT)为原料合成中间体3,5-二硝基-1,2,4-三唑(DNT)钠盐,再用盐酸羟胺(NH_(2)OH·HCl)对中间体进行羟胺化,得到了DNT羟胺盐(I).采用红外光谱、核磁共振波谱和元素分析等对I的结构进行了表征.采用差示扫描量热法对I的热分解过程进行了研究,其熔点为305.5℃,分解峰温度为357.3℃.利用特性落高法测得I特性落高H_(50)为74 cm.在密度泛函理论(DFT)B3LYP/6-311+G(d,p)//B3LYP/6-31G(d,p)水平下,模拟计算了I的理论密度、固相生成焓、爆速和爆压.结果表明:DNT羟胺盐的计算密度为1.86 g·cm^(-3),实测密度为1.851 g·cm^(-3);固相生成焓为16.33 kJ·mol^(-1);具有较高的计算爆速(9106.8 m·s^(-1))和爆压(37.84 GPa),表明DNT羟胺盐是一种性能良好的炸药.

3,5-dinitro-1,2,4-triazole(DNT)sodium salt was synthesized from 3,5-diamino-1,2,4-triazole(DAT)as raw material,and then was hydroxylated with hydroxylamine hydrochloride(NH2OH·HCl)to obtain DNT hydroxylamine salt(I).The structure of I was characterized by IR,NMR and elemental analysis.The thermal properties of I were studied by differential scanning calorimetry.The melting point of I was 305.5℃,and the decomposition peak temperature was 357.3℃.The characteristic drop height(H_(50))of I was 74 cm,measured by the characteristic drop height method.The theoretical density,enthalpy of formation,detonation velocity and detonation pressure were simulated at the(DFT)B3LYP/6-311+G(d,p)//B3LYP/6-31G(d,p)level.The results show that the theoretical density of DNT hydroxylamine salt is 1.86 g·cm^(-3),the measured density is 1.851 g·cm^(-3),the enthalpy of formation is 16.33 kJ·mol^(-1),and the theoretical detonation velocity and theoretical detonation pressure are 9106.8 m·s^(-1) and 37.84 GPa respectively.It shows that DNT hydroxylamine salt is a explosive with good performance.