Density Function Theory Study on Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-Linked Ditetrazole 2N-Oxides  

不同含能取代基和桥基对碳桥联四唑-2-氮氧化物的性能影响密度泛函理论研究

作　　者：吴琼[1,2] 寇波[1,2] 张泽武[1,2] 杭祖圣[1,2] 朱卫华[3] 

机构地区：[1]南京工程学院材料工程学院,南京211167 [2]江苏省先进结构材料与应用技术重点实验室,南京211167 [3]南京理工大学化学系,南京210094

出　　处：《Chinese Journal of Chemical Physics》2017年第4期404-410,I0001,共8页化学物理学报（英文）

基　　金：This work was supported by the Natural Science Foundation of Nanjing Institute of Technology （YKJ201507, CKJA201603） and the Youth Natural Sci- ence Foundation of Jiangsu Province （BK20160774）, and Outstanding Scientific and Technological Innovation Team in Colleges and Universities of Jiangsu Province.

摘　　要：Based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N- oxides with different energetic substituent groups （-NH2, -Na, -NO2, NF2, -NHNO2） and energetic bridge groups （-CH2-, -CH2-CH2-, -NH-, -N=N-, -NH-NH-） were designed. The overall performance and the effects of different energetic substituent groups and energetic bridge groups on the performance were investigated by density functional theory and electrostatic potential methods. The results showed that most of designed compounds have oxygen balance around zero, high heats of formation, high density, high energy, and acceptable sensitivity, indicating that tetrazole N-oxide is a useful parent energetic compound employed for obtaining high energy compounds, even only combined with some very common energetic substituent groups and bridge groups. Comprehensively considering the effects on energy and sensitivity, the -NO2, -NF2, -NH- and-NH-NH- are appropriate substituent groups for combining tetrozale N-oxide to design new energetic compounds, while -NH2, -Na, -CH2-CH2-, and -N=N- are inappropriate.

关 键 词：TETRAZOLE N-OXIDE High energy Bridge group Density functional theory 

分 类 号：O[理学]