High energy density materials based on fluorinated bridged trinitromethyl azo triazole derivatives: a quantum chemical study of thermodynamic and energetic properties

Abstract

High energy density materials (HEDM) have gained extensive attention due to their energetic properties and safety issues. Nitro and fluoro groups, among others, have become viable substituents in the HEDM triazole framework because of their particular contribution to detonation properties and moderate sensitivity. In this study, fluorinated bis(trinitromethyl) azo triazoles were designed theoretically using the Density Function Theory (DFT) approach with hybrid functional B3LYP. The molecular structures, thermodynamic properties of gaseous species (e.g., enthalpies of detonation and enthalpies of formation) and energetic properties of solid materials (detonation heat Q, pressure PD and velocity VD) have been investigated. The best characteristics attained for the designed azo fluorinated solid compounds are as follows: Q 1650 – 1690 cal g –1 , PD 44 – 46 GPa and VD 9.8 km s –1 . These characteristics are superior to those of conventional explosives, indicating that fluorinated bis(trinitromethyl) azo triazoles are promising HEDM.