Computational studies on 1,2,4-Triazolium-based salts as energetic materials

Abstract

The results of the computational studies performed on 1,2,4-triazolium cation-based salts designed by pairing it with energetic nitro-substituted 5- membered N-heterocyclic anions such as 5-nitrotetrazolate, 3,5-dinitrotriazolate, and 2,4,5 trinitroimidazolate are reported. Condensed phase heats of formation of the designed ionic salts and their thermodynamic and energetic properties have also been calculated. The results show that these salts are potential energetic materials and possess high positive heats of formation. The detonation velocity, D, and detonation pressure, P, have been calculated using the Kamlet-Jacobs equation and found to be 7–8 km/s and 25–29 GPa, respectively. These values fall in the range of the criteria to designate them as high-energy-density materials. Nucleus independent chemical shift (NICS) studies performed on the designed molecules show that these salts are stable in nature. Condensed phase heats of formation of the designed triazolium-based ionic salts and their thermodynamic and energetic properties have been determined using computational methods. The calculated energetic properties indicate that the –NO2 and the –N3 groups are the effective explosophores for enhancing the detonation performance of the substituted triazolium cations.