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Volume 30 Issue 4
Aug.  2017
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Qiong Wu, Bo Kou, Ze-wu Zhang, Zu-sheng Hang, Wei-hua Zhu. Density Function Theory Study on Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-Linked Ditetrazole 2N-Oxides[J]. Chinese Journal of Chemical Physics , 2017, 30(4): 404-410. DOI: 10.1063/1674-0068/30/cjcp1703055
Citation: Qiong Wu, Bo Kou, Ze-wu Zhang, Zu-sheng Hang, Wei-hua Zhu. Density Function Theory Study on Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-Linked Ditetrazole 2N-Oxides[J]. Chinese Journal of Chemical Physics , 2017, 30(4): 404-410. DOI: 10.1063/1674-0068/30/cjcp1703055
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Density Function Theory Study on Effects of Different Energetic Substituent Groups and Bridge Groups on Performance of Carbon-Linked Ditetrazole 2N-Oxides

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  • Received Date: March 26, 2017
  • Revised Date: June 02, 2017
    Graphical Abstract
    • Abstract
  • 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 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, -N3, -CH2-CH2-, and -N=N-are inappropriate.
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