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

作者：Wu, Qiong^*; Kou, Bo; Zhang, Ze-wu; Hang, Zu-sheng; Zhu, Wei-hua

来源：Chinese Journal of Chemical Physics, 2017, 30(4): 404-410.

DOI：10.1063/1674-0068/30/cjcp1703055

• Tetrazole
• N-oxide
• High energy
• Bridge group
• Density functional theory

Based on the parent tetrazole 2N-oxide, six series of novel carbon-linked ditetrazole 2N-oxides with different energetic substituent groups (-NH2, -N-3, -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 2N-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, -N-3, -CH2-CH2-, and -N=N- are inappropriate.

• 出版日期2017-8
• 单位南京工程学院; 南京理工大学