典型文献
Design and Selection of High Energy Materials based on 4,8-Dihydrodifurazano[3,4-b,e]pyrazine
文献摘要：
In order to search for high en-ergy density materials,various 4,8-dihydrodifurazano[3,4-b,e]pyrazine based energetic materials were designed.Den-sity 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.
文献关键词：
中图分类号：
作者姓名：
Xing-hui Jin;Lu-hao Liu;Jian-hua Zhou;Bing-cheng Hu
作者机构：
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;School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094,China
文献出处：
引用格式：
[1]Xing-hui Jin;Lu-hao Liu;Jian-hua Zhou;Bing-cheng Hu-.Design and Selection of High Energy Materials based on 4,8-Dihydrodifurazano[3,4-b,e]pyrazine)[J].化学物理学报（英文版）,2022(04):705-712
A类：
Dihydrodifurazano,dihydrodifurazano,NHNH2,NHNO2
B类：
Design,Selection,High,Energy,Materials,pyrazine,In,search,high,density,materials,various,energetic,were,designed,Den,functional,theory,was,employed,investigate,relationships,between,structures,properties,calculated,results,indicated,that,these,compounds,influenced,by,groups,heterocyclic,substituents,N3,found,most,effective,improve,heats,formation,while,tetrazole,ring,contributed,much,values,detonation,analysis,bond,orders,dissociation,energies,showed,addition,CH,would,decrease,remarkably,Compounds,A8,B8,C8,D8,E8,F8,finally,screened,potential,candidates,energy,since,possess,excellent,acceptable,thermal,stabilities,Additionally,electronic
AB值：
0.547842
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