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含能材料  2002 

共轭和笼状体系精确生成热的计算

Keywords: 生成热,等键反应,共轭体系,四唑衍生物,笼状化合物,多取代立方烷,DFT方法

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Abstract:

以四唑衍生物和多取代基立方烷为例,评介了通过合理选择参照物、将设计等键等电子对反应简便地用于有机共轭和笼状体系的精确生成热的计算方法。还以实例指出以“基团加和法”求生成热的局限性。

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