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    • Keywords


      DFT; energetic materials; lattice energy; NICS.

    • 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.

    • Author Affiliations


      Rakhi Singh1 Hari Ji Singh1 S K Sengupta1

      1. Department of Chemistry, DDU Gorakhpur University, Gorakhpur 273009, India
    • Dates

  • Journal of Chemical Sciences | News

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