Computational Study on Substituted s-Triazine Derivatives as Energetic Materials

Abstract

s-Triazine is the essential candidate of many energetic compounds due to its high nitrogen content, enthalpy of formation and thermal stability. The present study explores s-triazine derivatives in which different -NO₂, -NH₂ and -N₃ substituted azoles are attached to the triazine ring via C-N linkage. The density functional theory is used to predict geometries, heats of formation and other energetic properties. Among the designed compounds, -N₃ derivatives show very high heats of formation. The densities for designed compounds were predicted by using the crystal packing calculations. Introduction of -NO₂ group improves density as compared to -NH₂ and -N₃, their order of increasing density can be given as NO₂>N₃>NH₂. Analysis of the bond dissociation energies for C-NO₂, C-NH₂ and C-N₃ bonds indicates that substitutions of the -N₃ and -NH₂ group are favorable for enhancing the thermal stability of s-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising candidates for the synthetic studies.