Density functional theory investigation of triazole substituted nitro borazine derivatives as high energy density material

Abstract

This work involves Density Functional Theory (DFT) investigation for prediction of nitrogen enriched boron based heterocyclic molecules for potential application as high energy density materials (HEDMs). The development of environment benign energetic materials as propellants, explosives, construction, military purposes and safety equipments are of immense interest. Boron based heterocyclic molecules with high nitrogen content have remarkable explosive properties. They are safe to the environment as their decomposition produces safe nitrogen gas instead of toxic hydrocarbons. In this work we have performed DFT calculations of thermodynamic properties and explosive characteristics of triazole substituted nitro borazine derivatives to assess their role as possible HEDMs. Effects of substitution of triazole group along boron atom and nitrogen atom have been investigated. Energetic properties that are important in deciding the explosive characteristics have been computed. Calculation of heat of formation through isodesmic reaction, detonation properties, heat of combustion etc. has been carried out. Further, crystal density, chemical stability and impact sensitivity have been analyzed. The designed molecules have nitrogen content of more than 48% and density in the range of 1.74–1.78 g/cm3. Impact sensitivity of the molecules indicates them as highly insensitive towards impact. Computed results in our investigation suggests that substitution of triazole ring along boron atom of the nitro borazine derivatives could be a potential high energy density material.