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用碱式碳酸镁与3 硝基 1,2,4 三唑 5 酮(NTO)在水中合成了[Mg(H2O)6](NTO)2·2H2O。用DSC,TG/DTG和IR研究了它的热分解机理。以晶体实验构型为初始值对配合物用6 31G基组在B3LYP水平下进行量子化学计算。结果表明Mg原子与配位水分子之间的配位键具有共价键性质。NTO环上的成环氮原子都带负电荷,而硝基上(—NO2)的氮原子带有正电荷,说明标题配合物在加热至一定温度时,—NO2将首先离去,这与热分解实验结果一致。
[Mg (H2O) 6] (NTO) 2 · 2H2O was synthesized from basic magnesium carbonate and 3 nitro 1,2,4 triazolone 5 (NTO) in water. Its thermal decomposition mechanism was studied by DSC, TG / DTG and IR. The crystal structure of the initial value of the complex with 631G group B3LYP quantum chemical calculations. The results show that the coordination bond between the Mg atom and the coordination water has the covalent bonding property. The ring nitrogen atoms on the NTO ring are all negatively charged while the nitrogen atom on the nitro group (-NO2) is positively charged, indicating that the NO2 will first leave when the title complex is heated to a certain temperature, Decomposition experiment results are consistent.