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为了探寻含能化合物结构与热化学性能的关系,用密度泛函理论方法研究了15种偶氮桥联氮杂环化合物的结构与热化学性能。在B3LYP/6-31G(d,p)水平上,优化了它们的结构,计算了它们的熵和等压热容,通过等键反应设计,估算了它们的生成焓。结果表明,杂环上的N原子与C原子均为sp~2杂环原子,所有杂环,几乎在同一平面上。化合物生成焓与氮原子数目成正比,对于氮原子数目相同的化合物,化合物的生成焓随着偶氮桥与杂环上氮原子的距离和杂环上氮原子之间的距离的增加而减小。不同温度下的等压比热容与化合物的氮含量(杂环上的氮原子数)成反比。
In order to explore the relationship between the structures of energetic compounds and their thermochemical properties, the structures and thermochemical properties of 15 kinds of azobinary diazabicycloheterocycles were studied using density functional theory. Their structures were optimized at B3LYP / 6-31G (d, p) levels, and their entropy and isobaric heat capacities were calculated. Their isosteric enthalpies of formation were estimated by the isosteric reaction design. The results show that both N atoms and C atoms in the heterocyclic ring are sp ~ 2 heterocyclic atoms, all the heterocyclic rings are almost in the same plane. The enthalpy of formation of a compound is proportional to the number of nitrogen atoms. For a compound with the same number of nitrogen atoms, the enthalpy of formation of the compound decreases as the distance between the azo bridge and the nitrogen atom on the heterocycle and the distance between the nitrogen atoms on the heterocycle increases . The isobaric specific heat capacity at different temperatures is inversely proportional to the nitrogen content of the compound (the number of nitrogen atoms on the heterocycle).