Computational study on substituted s-triazine derivatives as energetic materials

Abstract

s-Triazine is the essential c and idate 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-NO 2,-NH 2 and-N 3 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-NO 2 group improves density as compared to-NH 2 and-N 3, their order of increasing density can be given as NO 2>N 3>NH 2. Analysis of the bond dissociation energies for C-NO 2, C-NH 2 and C-N 3 bonds indicates that substitutions of the-N 3 and-NH 2 group are favorable for enhancing the thermal stability of s-triazine derivatives. The nitro and azido derivatives of triazine are found to be promising c and idates for the synthetic studies.