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<p>Many types of polynitro biimidazole-based energetic materials are designed by the addition of furazan, tetrazine, and tetrazole rings combined with energetic groups, such as –CN, –NHNH<sub>2</sub>, –NH<sub>2</sub>, –NO<sub>2</sub>, –NHNO<sub>2</sub>, –N<sub>3</sub>, –CH(NO<sub>2</sub>)<sub>2</sub>, and –C(NO<sub>2</sub>)<sub>3</sub>. The results show that tetrazole ring and azide functional group acts as the most favorable side in enhancing the values of heats of formation (ranging from 322.6 to 1520.7&#xa0;kJ&#xa0;mol<sup>−1</sup>). Most of the designed compounds possess excellent detonation pressure and detonation velocity (range from 7.68 to 9.33&#xa0;km s<sup>−1</sup> and from 26.0 to 41.4 GPa). The variations in the detonation pressure and detonation velocity of the designed compounds generally follow the same trends as the changes in oxygen balance and heat of detonation, which indicates that the oxygen balance and heats of detonation have a significant influence on their detonation performance. Considering both detonation performance and stability, compounds A2 and B4 are ultimately selected as potential high-energy–density compounds. All the results may provide potential insights for expanding the diversity of molecular designs for energetic materials.</p>

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Theoretical investigation on understanding the properties of polynitro biimidazole-based energetic materials

  • 期刊论文

  • 发表日期：

    2026年5月5日

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  • Xinghui Jin,
  • Xiaoyue Ji,
  • Limin Song,
  • Jianhua Zhou

摘要

Many types of polynitro biimidazole-based energetic materials are designed by the addition of furazan, tetrazine, and tetrazole rings combined with energetic groups, such as –CN, –NHNH2, –NH2, –NO2, –NHNO2, –N3, –CH(NO2)2, and –C(NO2)3. The results show that tetrazole ring and azide functional group acts as the most favorable side in enhancing the values of heats of formation (ranging from 322.6 to 1520.7 kJ mol−1). Most of the designed compounds possess excellent detonation pressure and detonation velocity (range from 7.68 to 9.33 km s−1 and from 26.0 to 41.4 GPa). The variations in the detonation pressure and detonation velocity of the designed compounds generally follow the same trends as the changes in oxygen balance and heat of detonation, which indicates that the oxygen balance and heats of detonation have a significant influence on their detonation performance. Considering both detonation performance and stability, compounds A2 and B4 are ultimately selected as potential high-energy–density compounds. All the results may provide potential insights for expanding the diversity of molecular designs for energetic materials.