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含能材料  2013 

全氮苯N6的结构及合成可行性

Keywords: 物理化学,全氮苯,晶体结构,密度泛函,热力学性质

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Abstract:

用密度泛函理论(DFT)在B3LYP/6-311++G(d,p)水平上对氮气和全氮苯N6分子进行了几何优化和振动分析,在此基础上求得不同温度下的热力学性质,得到温度对热力学性能影响的关系式。运用MaterialsStudio程序包中Compass和Dreiding两种力场,在7种最可几空间群(P21/c,P-1,P212121,P21,Pbca,C2/c和Pna21)中分别进行分子力学全局搜索,获得最佳分子堆积方式。计算了反应3N2(气)N6(固)的标准摩尔吉布斯函数变,应用热力学方法分析反应的可行性,并对反应机理进行了预测。结果表明,全氮苯N6属于C2/c空间群。温度低于61.6K时,反应3N2(气)N6(固)具有热力学可行性,π键离域性对反应进行的难易具有决定作用。

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