3-硝基-1, 2, 4-三唑-5-酮钾配合物的制备、晶体结构和量子化学研究

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=100.63ⅲ(1), V=0.6535(1)nm^3,Z=4, Dc=1.892g.cm^-^3, μ=0.785mm^-^1, F(000)=376; 晶体属单斜晶系, 空间群为P21/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H2O的配位较K与NTO环的结合弱, 预示热解优先脱水。

Preparation, crystal structure and quantum chemical investigation of [K(NTO)(H2O)]

K(NTO)(H2O)] was prepared by mxing the aqueous solution of 3-nitro-1, 2, 4-triazol-5-onate (NTO) and potassium hydroxide and characterized by TG, elemental analysis and IR measurement. The crystal structure of K(NTO)(H2O)] was determined by single crystal diffraction analysis. The crystal is monoclinic, space group P21/n with crystal parameters of a=0.6408(1), b=0.8218(1), c=1.2626(1)nm, β=100.63ⅲ(1), V=0.6535(1)nm^3, Z=4, Dc=1.892g.cm^-^3, μ=0.785mm^-^1, F(000)=376. The final R is 0.0246. The EHMO calculation shows that the title compound forms a complex mainly through static electric attraction force. K atom combines more strongly with NTO ring than with H2O, which predicts that H2O has the priority to leave when K(NTO)(H2O)] is heated.