Investigating the Effect of Fullerene (C20) Substitution on the Structural and Energetic Properties of 3-picrylamino-1, 2, 4-triazole by Density Functional Theory

The substitution reaction of fullerene with 3-picrylamino-1,2,4-triazole (PATO) were evaluated computationally at two configurations, in this study. For this purpose, all of the studied structures were optimized geometrically, then IR and NBO calculations were performed on them in the temperature range of 298.15-398.15 K at 10˚ intervals. The obtained negative values of Gibbs free energy variations(ΔGf), formation enthalpy alterations (ΔHf) and great values of the thermodynamic equilibrium constant (Kth) prove that the reaction of the fullerene with PATO is exothermic, spontaneous, one-sided and experimentally feasible. The impact of temperature on the thermodynamic parameters of the reaction was also inspected and the results indicate that 298.15 K is the optimum temperature for the synthesis of all of the derived products from the interaction of PATO and the studied nanostructures. The calculated specific heat capacity values (Cv) show that the sensitivity of PATO to the shock and heat has decreased significantly after its junction to fullerene nanostructures. The obtained density values demonstrate that C20 has an excellent impression on the improvement of the blasting power of PATO.