Density functional theory calculations at B3LYP/6‐311G(d,p) level were employed to investigate the relationships between the structures and properties of 3‐nitro‐1,2,4‐triazol‐5‐one based high energy density materials (HEDMs). The results show that all the designed compounds possess high positive heats of formation and the N₃/NN substituents were found to be the effective structural units to improve the heats of formation. The calculated detonation velocities and detonation pressures indicate that substituting the XNO₂/NN groups were very useful for enhancing the detonation properties of these designed compounds. In view of the bond dissociation energies of the weakest bonds, it reveals that most of the derivatives have acceptable thermal stabilities and the CN groups were beneficial to improve their thermal stabilities. Overall, the effects of the energetic groups on all the parameters combined with those of the different bridges. Compared to those of 1,3,5‐trinitro‐1,3,5‐triazinane and 1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocane, four compounds (A7, B7, D7 and E7) were screened as possible HEDMs and their electronic structures were fully investigated to give better understanding of physicochemical properties and theoretical support for further experimental synthesis.

中文翻译：

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基于3-硝基1,2,4-三唑-5酮的一系列含能衍生物的研究：分子设计和筛选

基于B3LYP / 6-311G（d，p）的密度泛函理论计算来研究基于3-硝基-1,2,4-三唑-5的高能密度材料（HEDM）的结构与性能之间的关系）。结果表明，所有的设计化合物具有形成和的高的正加热 Ñ ₃ /  NN 取代基被认为是改善地层的加热有效的结构单元。所计算出的爆速和爆轰压力指示替换X  NO ₂ /  NN 基团对于增强这些设计化合物的爆炸特性非常有用。鉴于最弱键的键离解能的，它表明大部分的衍生物的具有可接受的热稳定性和 CN基团是有益的，以改善它们的热稳定性。总的来说，高能组对所有参数的影响与不同桥梁的影响相结合。与1,3,5-三硝基-1,3,5-三嗪烷和1,3,5,7-四硝基-1,3,5,7-四唑烷的那些相比，四种化合物（A7，B7，D7和E7 ）尽可能地筛选HEDM，并对它们的电子结构进行了充分研究，以更好地理解其理化性质，并为进一步的实验合成提供理论支持。