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

Preparation,Crystal Structure and Quantum Chemical Investigation of [K(NTO)(H_2O)]

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.

[K(NTO) (H2O) ] was prepared by mixing 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= 100.63°(1),V = 0.6535(1)nm3,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.