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

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

作　　者：Xing-hui Jin Lu-hao Liu Jian-hua Zhou Bing-cheng Hu 金兴辉;刘鲁浩;周建华;胡炳成(齐鲁工业大学化学与化工学院,山东高校精细化工重点实验室,济南250353;南京理工大学化工学院,南京210094)

机构地区：[1]key laboratory of fine chemicals in universities of shandong,school of chemistry and chemical engineering,qilu university of technology(shandong academy of sciences),ji’nan 250353,china [2]school of chemical engineering,nanjing university of science and technology,nanjing 210094,china

出　　处：《Chinese Journal of Chemical Physics》2022年第4期705-712,I0137-I0148,I0151,共21页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China(No.11602121);the Program for Scientific Research Innovation Team in Colleges and Universities of Ji’nan(No.2018GXRC006).

摘　　要：In order to search for high energy density materials,various 4,8-dihydrodifurazano[3,4-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(NO_(2))_(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,-NHNO_(2),-CH(NO_(2))_(3) and-C(NO_(2))_(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.

关 键 词：4 8-Dihydrodifurazano[3 4-b e]pyrazine High energy density compounds Detonation properties Thermal stabilities Electronic structures 

分 类 号：TQ560.1[化学工程—炸药化工]