Molecular Design and Performance Studies of 4-(1,2,4-Triazole-5-yl)Furazan Derivatives as Promising Energetic Materials  

作　　者：ZENG Lian JIANG Yu-He WU Jin-Ting LI Hong-Bo ZHANG Jian-Guo 曾炼;蒋雨荷;吴金婷;李鸿波;张建国(School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang 621010,China;State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China)

机构地区：[1]School of Materials Science and Engineering,Southwest University of Science and Technology,Mianyang 621010,China [2]State Key Laboratory of Explosion Science and Technology,Beijing Institute of Technology,Beijing 100081,China

出　　处：《Chinese Journal of Structural Chemistry》2021年第7期942-948,841,共8页结构化学（英文）

基　　金：the Opening Project of State Key Laboratory of Explosion Science and Technology(Beijing Institute of Technology)(No.KFJJ20-03M);Doctoral Foundation of SWUST(No.17zx7128);Major Special Projects of the Equipment Development Department of the Central Military Commission of China(No.14021001040305-5)。

摘　　要：In this paper,eight 4-(1,2,4-triazole-5-yl)furazan(TZFZ)derivatives were designed,and the molecular configurations of TZFZ compounds were optimized by using the B3LYP/6-311+G*level.Meanwhile,the detonation performance,density,impact sensitivity,heat of formation and oxygen balance have been investigated.The results clearly and intuitively illustrate that the introduction of-NO2 and coordination oxygen plays a pivotal role in increasing the density and heat of formation.In summary,the properties of these compounds are better than the traditional explosives RDX and TNT,especially the density and detonation pressure.Energetic evaluations showed that compounds B1(P=36.73 GPa;D=8.98 km·s^(-1),ρ=1.88 g·cm^(-3))and B7(P=38.51 GPa;D=9.17 km·s-1,ρ=1.90 g·cm^(-3))could be seen as promising candidates of energetic insensitive compounds with remarkable performance.

关 键 词：density functional theory 4-(1 2 4-triazole-5-yl)furazan derivatives performance prediction molecular design 

分 类 号：TQ560.1[化学工程—炸药化工]