3-硝仿基-5-甲基-1,2,4-三唑的合成及性能

Synthesis and characterization of 3-nitroform-5-methyl-1,2,4-triazole

以1,1′-二氨基-2,2′-二硝基乙烯(FOX-7)为原料,经肼解反应、酰化反应、硝化环化反应合成了3-硝仿基-5-甲基-1,2,4-三唑(MFT),三步反应收率依次为84%、64%、66%。培养出中间体1-氨基-1-(2-乙酰基肼基)-2,2-二硝基乙烯(AHADNE)、目标产物MFT的单晶并进行了解析,两种化合物的晶体密度分别为1.624g/cm^(3)、1.698g/cm^(3)。采用差示量热/热重(DSC/TG)方法对MFT的热稳定性进行表征,其热分解峰温178.7℃,热稳定性良好。通过量子化学方法对MFT进行几何构型优化,并计算得到其标准固相生成焓为99.4kJ/mol。以Kamlet-Jacob公式计算了MFT的爆轰性能,其爆速为8051m/s,爆压为28.28GPa。

3-trinitromethyl-5-methyl-1,2,4-triazole(MFT) was designed and synthesized via hydrazine reaction, acylation reaction, nitration-cyclization reaction with FOX-7 as the initial reactant.The yield of three steps were 84%,64%,66%,respectively.The single crystals of the intermediate AHADNE and target product MFT were cultured and analyzed via single crystal diffraction and their crystal densities were 1.624g/cm^(3) and 1.698g/cm^(3).The thermal stability of MFT was studied by differential scanning calorimetry(DSC) and thermal gravity(TG),and the decomposition temperature was 178.7℃,indicating that MFT had good thermal stability.The optimized geometry of MFT was obtained and its standard enthalpy of formation was calculated to be 99.4kJ/mol by the quantum chemical method.The detonation speed and pressure of MFT were 8051m/s and 28.28GPa, which were calculated by Kamlet-Jacob formula.