4,5-二(1H-5-四唑基)-1,2,3-三唑及其含能盐的合成与表征

以4,5-二氰基-1,2,3-三唑为原料,经过重氮化偶联反应和2+3]偶氮环加成反应合成了4,5-二(1H-5-四唑基)-1,2,3-三唑,并经过复分解反应合成了7种高氮含能盐。采用IR、~1 H NMR、~(13) C NMR对化合物的结构进行了表征;采用DSC法研究了它们的热行为;基于B3LYP/6-311G**方法计算了各化合物的理论密度、标准生成焓,并通过EXPLO5预估了各化合物的爆速和爆压。结果表明,8种化合物均具有较好的热稳定性;生成焓为647.4~1 579.4kJ/mol;爆速为7 652~8 389m/s;爆压除化合物2外均高于20GPa;除化合物1、7、8外,其他化合物标准状况下的气体产生量均大于800L/kg,是潜在的气体发生剂。

Synthesis and Characterization of 4,5-Bis(tetrazol-5-yl)-1,2,3-triazole and Its Energetic Salts

4,5-Bis(tetrazol-5-yl)-1,2,3-triazole was synthesized by diazotization coupling reaction and 2+3] azo cycloaddition reaction and seven types of energetic nitrogen-rich salts were synthesized via.metathesis reactions using 4,5-dicyano-1,2,3-triazole as raw material.The structures of compounds were characterized by IR,1H NMR and 13C NMR.Their thermal behaviors were studied by DSC.Theoretical densities and standard enthalpies of formation of each compound were calculated based on B3LYP/6-311G** method,and the detonation velocities and detonation pressures of compounds were estimated by EXPLO5.The results show that eight types of compounds have better thermal stability.Their enthalpies of formation are between 647.4 kJ/mol and 1579.4kJ/mol.Their detonation velocities are between 7652m/s and 8389m/s.The detonation pressures are higher than 20 GPa except for compound 2.The amounts of gas production of other compounds are greater than 800L/kg under the standard condition,except for compounds 1,7 and 8,which are potential gas generators.