基于4，8-二氢二呋咱[3，}4-b，e]吡嗪高能材料的设计与筛选

为了寻找高能量密度的材料，本文设计了一系列基于4，8-二氢二呋咱3，4-b，e]吡嗪的含能材料. 利用密度泛函理论研究了它们结构与性质之间的关系. 结果表明，这些设计化合物的性质受到含能基团和杂环取代基的影响. -N₃含能基团是提高设计化合物生成热的最有效取代官能团，而四唑环/-C(NO₂)₃基团对炸药的爆轰性能有较大贡献. 键解离能分析表明，引入-NHNH₂，-NHNO₂，-CH(NO₂)₃和-C(NO₂)₃基团会显著降低键解离能. 由于化合物A8，B8，C8，D8，E8和F8具有良好的爆轰性能和热稳定性，最终被筛选为潜在的高能密度材料. 此外，还计算了这些筛选化合物的电子结构.

Design and Selection of High Energy Materials based on 4,8-Dihydrodifurazano[3,4-b,e]pyrazine

In order to search for high energy density materials, various 4,8-dihydrodifurazano3,4-b,e]pyrazine based energetic materials were designed. Density functional theory was employed to investigate the relationships between the structures and properties. The calculated results indicated that the properties of these designed compounds were influenced by the energetic groups and heterocyclic substituents. The -N₃ energetic group was found to be the most effective substituent to improve the heats of formation of the designed compounds while the tetrazole ring/-C(NO₂)₃ group contributed much to the values of detonation properties. The analysis of bond orders and bond dissociation energies showed that the addition of -NHNH₂, -NHNO₂, -CH(NO₂)₃ and -C(NO₂)₃ groups would decrease the bond dissociation energies remarkably. Compounds A8, B8, C8, D8, E8, and F8 were finally screened as the potential candidates for high energy density materials since these compounds possess excellent detonation properties and acceptable thermal stabilities. Additionally, the electronic structures of the screened compounds were calculated.