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通过3-硝基-1,2,4-三唑-5-酮(NTO)与氢氧化钾水溶液反应,制备了标题配合物,并用TG,元素分析,红外光谱分析对它进行了表征.其结构用单晶分析法测定,所得晶体学参数为a=0.6408(1),b=0.8218(1),c=1.2626(1)nm,β=100.63°(1),V=0.6535(1)nm~3,Z=4,D_c=1.892g·cm~(-3),μ=0.785mm~(-1),F(000)=376;晶体属单斜晶系,空间群为p2_1/n,最终偏离因子R为0.0246.用EHMO计算表明,标题化合物主要是靠静电引力形成的配合物,中心原子K与H_2O的配位较K与NTO环的结合弱,预示热解优先脱水.
The title compound was prepared by reaction of 3-nitro-1,2,4-triazol-5-one (NTO) with aqueous potassium hydroxide and characterized by TG, elemental analysis and IR spectroscopy. The crystallographic parameters were a = 0.6408 (1), b = 0.8218 (1), c = 1.2626 (1) nm, β = 100.63 ° (1) and V = 0.6535 The crystal belongs to the monoclinic system with the space group p2_1 / n, the space group is p2_1 / n, The final deviation factor R is 0.0246.The calculated results with EHMO show that the title compounds are mainly formed by electrostatic attraction, the coordination between central atom K and H_2O is weaker than the combination of K and NTO rings, indicating preferential dehydration of pyrolysis.