Theoretical studies on the derivatives of tris([1,2,4]triazolo)[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine as high energetic compounds

Abstract

A heterocyclic framework inherited from triazole and triazine was suggested for the design of new energetic compounds. The geometric and electronic structures, IR spectra, gas and condensed-phase heat of formation of tris([1,2,4]triazolo)[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine (TTT) and its nitro, amino, nitramino, and azide functionalized derivatives have been studied with ab initio and density functional theory methods. The crystal structures of these compounds were predicted using the crystal packing model. The initial decomposition reactions in the gas phase were studied to examine their kinetic stability. Our calculated results indicate that these compounds are promising candidates for energetic materials. In particular, 3,7,11-trinitrotris([1,2,4]triazolo)[4,3-a:4′,3′-c:4′′,3′′-e][1,3,5]triazine (TNTTT) has a density of 2.031 g cm⁻³, heat of formation of 208.37 kcal mol⁻¹, detonation velocity of 10.55 km s⁻¹, pressure of 38.57 GPa, and high activation energy of 55.97 kcal mol⁻¹, which are in general better than the commonly used energetic materials.