Replacement of an Azide Group with Carbonyl‐Azide in Nitrogen‐Rich Energetic Materials: Searching for Possible Alternatives with a Computational Approach

Abstract

AbstractThis work describes the computational design of nitrogen‐rich carbonyl‐azides as promising energetic materials. Carbonyl‐azide group is introduced by replacing azide functionality in 5‐ and 6‐membered nitrogen‐rich heterocyclic compounds and inquired using density functional theory (DFT). The energetic properties including density, heat of formation (HOF), velocity of detonation, detonation pressure, explosive power, flame temperature and sensitivity have been computed with well‐known approaches. The predicted results reveal that the replacement of azide with carbonyl‐azide helping to acquire higher densities but undesirable towards achieving higher HOF and detonation properties. The sensitivity correlation with heat of detonation indicates that the carbonyl‐azide group is more beneficial for reducing the sensitivity than azide group. The predicted energetic properties of carbonyl‐azides were compared with corresponding azide explosives and imply their explosophoric nature.