3,3'-二(四唑-5-基)-4,4'-偶氮氧化呋咱的合成及性能预估

摘要

以3-氰基-4-氨基氧化呋咱为原料,经催化环化、氧化偶联反应合成了3,3'-二(四唑-5-基)-4,4'-偶氮氧化呋咱;利用红外光谱、核磁共振及元素分析对产物进行了结构表征;采用差示扫描量热法(DSC)研究了其热分解过程;采用密度泛函理论方法,在B3LYP/6-31+G(d,p)水平上优化了其分子构型,计算了其键级并预估了其理论密度(ρ)、标准生成焓(△fH(s))、爆速(D)和爆压(p).结果表明,3,3'-二(四唑-5-基)-4,4'-偶氮氧化呋咱的分解峰温为195.6℃,ρ、△fH(s)、D和p值分别为1.76 g/cm3、1 156.4 kJ/mol、8 013 m/s和28.6GPa;氧化呋咱环中配位氧侧的氮氧单键键长和键级分别为0.145 nm和0.89,为分子中不稳定位点.%3,3'-Bis(5-tetrazole) 4,4'azofuroxan was synthesized via.catalytic cyclization and oxidative coupling reactions using 3-cyano-4-aminofuroxan as raw material and its structure was characterized by IR,NMR and elemental analysis.The thermal decomposition process of 3,3'-bis(5-tetrazole)-4,4'-azofuroxan was studied by differential scanning calorimetry(DSC).The molecular configuration was optimized at the B3LYP/6-31+ G(d,p) level by the density functional theory.The bond orders were calculated and the theoretical density (ρ),standard enthalpy of formation (△f H(s)),detonation velocity (D) and detonation pressure (p) of 3,3'-bis (5-tetrazole)-4,4'-azofuroxan were estimated.The results show that the decomposition peak temperature and the values of ρ,△fH(s),D and p are 195.6℃C,1.76g/cm3,1 156.4kJ/mol,8013m/s and 28.6GPa,respectively.The bond length and bond order of N-O single bond of coordination oxygen side in furoxan ring are 0.145nm and 0.89,respectively,which are the unstable sites in the molecule.