Theoretical studies on the structure, sensitivity, density, thermodynamic properties and detonation performance of dinitrobitriazoles

Abstract

Azodinitro- and dinitroethylene-bridged bitriazoles are of interest in the contest of high explosives, and were found to have true local energy minima at the B3LYP/aug-cc-pVDZ level of theory. The optimised structures, vibrational frequencies and thermodynamic quantities for bitriazoles were obtained in the ground state. Kamlet–Jacobs equations were used to evaluate the performance of bitriazoles based on the predicted density and the calculated heat of explosion. Detonation properties (D = 8.12 to 9.23 km s⁻¹ and P = 28.0 to 39.83 GPa) of bitriazoles were found to be promising compared with those of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX, D = 8.75 km s⁻¹ and P = 34.7 GPa) and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX, D = 8.96 km s⁻¹ and P = 35.96 GPa). The fusion of azoles particularly appears to be a promising area for investigation, since it may lead to the desirable consequences of higher heat of explosion, higher density and thus improved detonation performance.

Keywords:

• bitriazoles
• density
• heat of explosion
• detonation velocity
• detonation pressure

Acknowledgements

We are very thankful to anonymous peer reviewers for helpful comments on an earlier draft.

Additional information

Funding

Defence Research Development Organisation, India through Advanced Centre of Research in High Energy Materials is greatly appreciated for the financial support.