The computational design of energetic salts based on 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium (cation A) and 3,7-diamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazol-2-ium (cation B) is described. Selective energetic anions have been combined with these cations to tune the performance parameters. All the designed salts (A1–11 and B1–11) exhibited reasonable densities ranging from 1.54 to 1.85 g/cm3, and positive heats of formation between 301 kJ/mol and 854 kJ/mol. The detonation properties for the A1–11 and B1–11 salts were computed using Kamlet–Jacobs method, and the corresponding values were found in the ranges of 6.12 km/s to 8.79 km/s and 15.12 GPa to 34.84 GPa. Admirable energetic performance and reasonablesensitivity indicate A4 and B4 as promising energetic salts.
Volume 134, 2022
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