Theoretical work was performed based on experimental methods described in the literature to simulate and explore feasible routes for the synthesis of energetic octanitrocubane (ONC) and polynitrocubane derivatives. In respective gaseous and liquidous environments, using cubane as the raw material, ONC was successfully synthesized through carboxylation, amination, oxidation and nitration stages, and the related reaction energy barriers were simultaneously acquired. In particular, the polyparametric calibrated gaseous molecular formation enthalpy and the group additivity approach‐estimated molecular density were incorporated using the Kamlet‐Jacobs equation to evaluate the detonation performance of polynitrocubane derivatives. Some high‐energy‐density derivatives were found to have superior characteristics as compared with traditional hexagon (RDX) and octagon (HMX) explosives.

中文翻译：

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聚硝基芴衍生物的化学合成和爆轰性能的理论模型

基于文献中描述的实验方法进行了理论研究，以模拟和探索合成高能八硝基古巴（ONC）和聚硝基古巴衍生物的可行途径。在各自的气态和液态环境中，以古巴仑为原料，通过羧化，胺化，氧化和硝化阶段成功合成了ONC，并同时获得了相关的反应能垒。特别是，使用Kamlet-Jacobs方程结合了多参数校准的气态分子形成焓和基团加和法估算的分子密度，以评估多硝基古巴衍生物的爆炸性能。