引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
过刊浏览    高级检索
本文已被:浏览 26次   下载 12  
分享到: 微信 更多
A DFT Study on the Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-linked Ditetrazole 2N-oxides
qwunjit
Author NameAffiliationE-mail
qwunjit none qwunjit@163.com 
Abstract:
In this study, based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N-oxides with different energetic substituent groups (-NH2, -N3, -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 shown that most of designed compounds have OB 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 used for combining tetrozale N-oxide to design new energetic compounds, while -NH2, -N3, -CH2-CH2- and -N=N- are inappropriate. This study may be helpful for searching and developing new improved energetic materials.
Key words:  Tetrazole, N-oxide, High energy, Bridge group, Density functional theory
FundProject:
A DFT Study on the Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-linked Ditetrazole 2N-oxides
qwunjit
摘要:
In this study, based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N-oxides with different energetic substituent groups (-NH2, -N3, -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 shown that most of designed compounds have OB 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 used for combining tetrozale N-oxide to design new energetic compounds, while -NH2, -N3, -CH2-CH2- and -N=N- are inappropriate. This study may be helpful for searching and developing new improved energetic materials.
关键词:  Tetrazole, N-oxide, High energy, Bridge group, Density functional theory
DOI:
分类号: