1,1’-二羟基-5,5’-联四唑胍盐的合成、表征和性质研究

Synthesis,characterization and properties of guanidinium 1,1'-dihydroxy-5,5'-bitetrazolate

以1,1’-二羟基-5,5’-联四唑和碳酸胍为原料,合成出了1,1’-二羟基-5,5’-联四唑胍盐(G2DHBT),通过核磁共振谱、红外光谱、元素分析和X射线单晶衍射仪,对其结构进行了表征。G2DHBT属于单斜晶系,空间群P2(1)/c,晶胞参数:a=3.647 7(14),b=16.966(7),c=9.546(4),α=90°,β=97.465(6)°,γ=90°,V=585.8(4)3,Z=2,D c=1.634 g/cm3,μ=0.134 mm-1,F(000)=300。同时,通过差示扫描热分析技术和GJB 772A—97标准方法,分别研究了G2DHBT的热分解性能和机械感度性能,运用完全基组方法(CBS-4M),对G2DHBT的标准生成焓进行了理论计算,进而通过Kamlet-Jacobs公式和最小自由能法,分别计算了G2DHBT的爆轰参数和G2DHBT单元推进剂的性能。结果表明,G2DHBT的热分解峰温为289.8℃,撞击爆炸概率为0%,特性落高为112.2 cm,摩擦爆炸概率为2%,固相标准生成焓为387.69 kJ/mol,爆速为7202 m/s,爆压为22.1 GPa,G2DHBT单元推进剂的比冲为1 977 N·s/kg。

Using 1,1＇ -dihydroxy-5,5＇ -bitetrazole and guanidinium carbonate as raw materials, guanidinium 1,1＇ -dihydroxy-5, 5＇-bitetrazolate（G2DHBT） was synthesized and characterized by NMR, IR,elementary analysis and X-ray single-crystal diffraction. G2 DHBT crystallizes in monoclinic, space group P2 （ 1 ）/c with a = 3,647 7 （ l g） °, b = 16.966 （ 7 ） A, c = 9.546 （4） , a = 90° ,β = 97. 465 （ 6 ） °, Y = 90°, V= 585.8 （ 4 ） A3, Z = 2, Dc = 1.634 g/cm3 ,μ = 0.134 ram-1, F （000） = 300. Meanwhile, the thermal decomposition performance and the mechanical sensitivity of G2DHBT were tested by differential scanning calorimetry method and by referring to the standardization method GJB 772A--97, respectively.Furthermore, based on the solid state heat of formation of G2 DHBT calculat- ed by the CBS-4M method to be 387.69 kJ/mol,the detonation parameters of GDHBT and the performance of G2DHBT as monopro pellant were predicted by Kamlet-Jacobs formula and the minimum free energy method, respectively. The results show that thermal decomposition peak is 289.8℃, explosion probability of impact sensitivity is 0%, 50% drop height is 112.2 cm, explosion probability of friction sensitivity is 2%, detonation velocity is 7 202 m/s, detonation pressure is 22.1 GPa,and specific impulse is 1 977 N ·s/kg.