To develop high-energetic stability nitroform compounds, three types of nitroform derivatives based on hexanitroethane structure are designed. The guidelines for selecting these compounds are based on (1) constructing a flexible molecule and weakening the external force by elastic deformation and (2) forming negative ion or introducing electron-rich group to eliminate the electron-deficient situation. The conformations and some important properties of them are calculated at B3LYP/6-311 + G(d) level. Based on the bond order and bond dissociation enthalpy analysis, C–NO₂ bond is considered to be the most unstable position, and both of the methods can improve the stability of designed compounds. Based on molecular energy gap (HOMO-LUMO) and density of state (DOS) analysis, it is found that introducing of bridge atoms is helpful to lower the sensitivity, while the construction of anions changes both HOMO-LUMO and DOS which shows obvious ionic properties. A further study on the electrical potential surface shows that the probability for extreme values of designed compounds decreases which is beneficial for high stability. Finally, the explosive properties and impact sensitivity of them are calculated. Results show that their explosive performances are obviously better than current energetic oxidants and some of them maintain low sensitivity.

中文翻译：

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改善基于六硝基乙烷的硝基仿衍生物-高能氧化剂的稳定性的策略。

为了开发高能稳定性的硝基仿化合物，设计了基于六硝基乙烷结构的三种类型的硝基仿衍生物。选择这些化合物的指导原则是基于（1）构建弹性分子并通过弹性变形减弱外力，以及（2）形成负离子或引入富电子基团以消除电子不足的情况。在B3LYP / 6-311 + G（d）水平上计算它们的构象和一些重要性质。基于键序和键离解焓分析，C–NO ₂键被认为是最不稳定的位置，两种方法都可以提高设计化合物的稳定性。根据分子能隙（HOMO-LUMO）和状态密度（DOS）分析，发现引入桥原子有助于降低灵敏度，而阴离子的结构会同时改变HOMO-LUMO和DOS，显示出明显的离子性属性。对电势表面的进一步研究表明，所设计的化合物达到极值的可能性降低，这对高稳定性很有帮助。最后，计算了它们的爆炸特性和冲击敏感性。结果表明，它们的爆炸性能明显优于目前的高能氧化剂，其中一些保持较低的敏感性。