Theoretical design of novel energetic salts derived from bicyclo-HMX

  • Cong Zhang
  • Feng-Qi Zhao
  • Si-Yu Xu
  • Xue-Hai JuEmail author
Original Paper


We designed three novel cage energetic anions by introducing ionic bridges containing NΘ, N(OΘ) and N(NΘNO2) into cis-2,4,6,8-tetranitro-1H,5H-2,4,6,8- tetraazabicyclo[3.3.0] octane (bicyclo-HMX or BCMHX). The properties of 21 energetic salts, based on cage anions and ammonium-based cations, were studied by density functional theory (DFT) and volume-based thermodynamics (VBT) calculations. Compared to the parent nonionic BCHMX, most title salts have lower predicted impact sensitivities, higher predicted densities, larger predicted heats of formation (HOFs) and better predicted detonation properties. In particular, 11 energetic salts not only exhibit excellent predicted energetic properties, superior to 2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20), but also have lower predicted sensitivity than CL-20. The best salt had a predicted detonation velocity of 10.06 km s−1, a predicted detonation pressure of 48.54 GPa and a predicted sensitivity (h50) of 23.99 cm. By introducing ionic bridges into highly nitrated rings, or modifying the original bridge with ionic bridges, some highly nitrated cage compounds with both excellent performance and low sensitivity can be developed strategically.

Graphical abstract

Heats of detonation, detonation velocities, and detonation pressures of salts derived from bicyclo-HMX


Cage energetic salts DFT Design strategy Detonation pressure and velocity Sensitivity 

Supplementary material

894_2018_3835_MOESM1_ESM.docx (1.5 mb)
ESM 1 (DOCX 1577 kb)


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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2018

Authors and Affiliations

  • Cong Zhang
    • 1
  • Feng-Qi Zhao
    • 2
  • Si-Yu Xu
    • 2
  • Xue-Hai Ju
    • 1
    Email author
  1. 1.Key Laboratory of Soft Chemistry and Functional Materials of MOE, School of Chemical EngineeringNanjing University of Science and TechnologyNanjingPeople’s Republic of China
  2. 2.Laboratory of Science and Technology on Combustion and ExplosionXi’an Modern Chemistry Research InstituteXi’anPeople’s Republic of China

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