School of Chemistry and Material Science, Shanxi Normal University, 041004, Linfen, China.
J Mol Model. 2012 Sep;18(9):4217-23. doi: 10.1007/s00894-012-1430-3. Epub 2012 May 4.
A series of polydinitroaminocubanes have been designed computationally. We calculated the heats of formation, the detonation velocity (D) and detonation pressure (P) of the title compounds by density function theory (DFT) with 6-311 G** basis set. The relationship between the heats of formation and the molecular structures is discussed. The result shows that all cubane derivatives have high and positive heats of formation, which increase with increasing number of dinitroamino groups. The detonation performances of the title compound were estimated by Kamlet-Jacobs equation, and the result indicated that most cubane derivatives have good detonation performance over RDX (hexahydro-1,3,5-trinitro-1,3,5-trizine) and HMX (1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane). In addition, we also found that the heat of detonation (Q) is another very important impact in increasing detonation performance except density. The relative stabilities of the title compound are discussed in the terms of the calculated heats of formation, and the energy gaps between the frontier orbitals. The results have not only shown that these compounds may be used as high energy density compounds (HEDCs), but also provide some useful information for further investigation.
我们通过密度泛函理论（DFT）计算了一系列多硝基金刚烷的生成热、爆速（D）和爆压（P），基组为 6-311G**。讨论了生成热与分子结构之间的关系。结果表明，所有的金刚烷衍生物都具有较高的正值生成热，且随着硝氨基数目的增加而增加。通过 Kamlet-Jacobs 方程估算了标题化合物的爆轰性能，结果表明大多数金刚烷衍生物的爆轰性能优于 RDX（六氢-1,3,5-三硝基-1,3,5-三嗪）和 HMX（1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷）。此外，我们还发现除了密度之外，爆热（Q）也是提高爆轰性能的另一个非常重要的因素。根据计算得到的生成热和前沿轨道之间的能隙，讨论了标题化合物的相对稳定性。研究结果不仅表明这些化合物可用作高能量密度化合物（HEDCs），而且为进一步研究提供了一些有用的信息。
