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含能材料  2004 

[Mg(H2O)6](NTO)2·2H2O的热分解机理及量子化学研究(英)

Keywords: 物理化学,3-硝基-1,2,4-三唑-5-酮(NTO),镁配合物,热分解机理,量子化学研究

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Abstract:

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。

References

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