含能配合物Ni(C_5N_5O_5H-4)_2(by)_2的晶体结构和热分解性能

Crystal Structure and Thermal Decomposition Properties of Energetic Complex Ni(C_5N_5O_5H_4)_2(by)_2

培养了含能配合物Ni(C5N5O5H42)(by2)(by=吡啶)晶体,用X射线单晶衍射法测定了其分子结构。其晶体属于单斜晶系,空间群为P21/C,a=9.0070(18)nm,b=10.002(2)nm,c=19.445(4)nm,β=93.69(3),V=1748.1(6)nm3,μ=0.633mm-1,Z=4,S=1.00,最终残差因子[I>2σ(I)]R1=0.0530,WR2=0.1162,对于全部数据R1=0.0965,WR2=0.1358。用DSC、TG-DTG对该配合物的热分解过程进行了研究。结果表明,该配合物的热分解过程仅由1个剧烈的放热峰组成,剩余残渣量约5.508%。用Kissinger法和Ozawa-Doyle法计算出配合物热分解过程中的表观活化能和指前因子分别为224.30kJ/mol和7.32×1019s-1。

The energetic complex of Ni （C5 N5 O5 H4 ）2 （by2） （by = pyridine） crystal was cultured and its molecular structure was determined by 3：ray single crystal diffraction. Its crystal belongs to monoclinic system with space group P21/C. The cell parameters are a = 9. 0070（18） nm, b = 10. 002 （2） nm, c = 19. 445 （4） nm,β= 93. 69 （3）, V= 1748.1（6）nma,μ=0.554mm 1,Z=2,S 1.00, finalRindices[I〉2a（I）]R1=0.0530,WR2：01162,forallreflec_ tions R1 = 0. 0965, WRa = 0. 1358. The thermal decomposition of the title complex was studied by TG-DTG and DSC. The results show that the complex only consists of one violent exothermic peak with 5. 508% residues. The apparent activation energy and preexponential factor of the complex in thermal decomposition calculated by Kissin ger＇s method and Ozawa-Doyle＇s method are 224.30 kJ/mol and 7.32 × 10^19s 1 ,respectively.