Intra-Ring Bridging:A Strategy for Molecular Design of Highly Energetic Nitramines  

作　　者：Linyuan Wen Tao Yu Weipeng Lai Jinwen Shi Maochang Liu Yingzhe Liu Bozhou Wang 

机构地区：[1]State Key Laboratory of Fluorine&Nitrogen Chemicals,Xi'an Modern Chemistry Research Institute,Xi'an,Shaanxi,710065 China [2]International Research Center for Renewable Energy,State Key Laboratory of Multiphase Flow in Power Engineering,Xi'an Jiaotong University,Xi'an,Shaanxi 710049,China

出　　处：《Chinese Journal of Chemistry》2021年第10期2857-2864,共8页中国化学（英文版）

基　　金：support from the National Natural Science Foundation of China(Nos.21875184,21978311);the Youth Talent of Shaanxi"TeZhi"Program;project sponsored by Xi’an Modern Chemistry Research Institute(WDZCKYXM20190101).

摘　　要：Main observation and conclusion Important progress has been made in the development of energetic molecules with high performance by computer-aided molecular design in recent years,but structural novelty of organic scaffolds is insufficient.In this work,we propose an intra-ring bridging strategy inspired by the known energetic nitramines to design novel polycyclic and cage energetic molecules.More than 100 energetic structures were designed by introducing the C—C bridges and increasing the ring size.The synthesis difficulty is considered besides the two most concerned properties of EMs,energy and safety.After a comprehensive estimation,a symmetric cage molecule labeled as 8U-30 was finally selected because of its relatively high detonation performance,and comparable impact sensitivity as well as synthetic accessibility with CL-20.Hopefully,the proposed strategy could be utilized in further molecular design to gain various scaffolds,especially cage structures,for different demands.

关 键 词：Molecular modeling Energetic materials Cage compounds Computational chemistry NITRAMINES 

分 类 号：O63[理学—高分子化学]