• Journal of the Korean Chemical Society
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• v.66 no.3
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• pp.185-193
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• 2022

The theoretical investigation has been performed to predict thermodynamic stability, density, detonation velocity, and detonation pressure of energetic salts produced by pairing of nitrogen-rich anions (tetrazine, oxadiazole etc.) and cations (NH₃OH⁺, NH₂NH₃⁺, CH₉N₆⁺, C₂H₆N₅⁺). All possible geometries and the binding energy for the trigger bond of energetic salts have been optimized at the B3LYP/cc-pVDZ level of theory. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the G2MP2 level of theory. The predicted results reveal that the energetic salts including small sized NH₃OH⁺(1) and NH₂NH₃⁺(2) cations increase detonation property. And also the energetic salts including more amino group (-NH₂) such as CH₉N₆⁺(3) cation increase thermodynamic stability. These results provide basic information for the development the high energy density materials (HEDMs).