Abstract

A series of derivatives of uracil were designed through substituting the hydrogen atoms by nitro groups to look for high-energy-density compounds. To explore the thermal stabilities, the heats of formation (HOF) are calculated at the G3MP2 using the isodesmic reaction accompanied with the atomization reaction. Furthermore, the determinate factors of the stability are also discussed in detail. The bond dissociation energy (BDE) were calculated at the same level through homolytic cleavage reaction accompanied with the energy gaps (E_g). Based on our calculations, excellent stabilities are confirmed not only thermally but also kinetically. To confirm the possibility as high-energy-density compounds, the detonation characters including detonation pressure, detonation velocity, molecular density, and explosive heats are predicted by using the Kamlet-Jacobs equation. Finally, two molecules (C2 and C3) are evaluated as the candidates of high-energy-density materials. It is expected that our works can benefit the further research about title molecules.

中文翻译：

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尿嘧啶衍生物的热稳定性和爆轰特性的理论研究

摘要

通过用硝基取代氢原子，设计了一系列尿嘧啶衍生物，以寻找高能量密度的化合物。为了探究热稳定性，在G3MP2上使用等离子反应和雾化反应计算了生成热（HOF）。此外，还详细讨论了稳定性的决定因素。通过均解裂解反应并伴随能隙（E _g），在相同水平上计算键解离能（BDE））。根据我们的计算，不仅在热方面而且在动力学方面都证实了出色的稳定性。为了确定高能量密度化合物的可能性，通过使用Kamlet-Jacobs方程预测了爆轰特性，包括爆轰压力，爆轰速度，分子密度和爆炸热。最后，评估两个分子（C2和C3）作为高能密度材料的候选材料。预期我们的工作将有益于标题分子的进一步研究。