Detonation properties and impact sensitivities of trinitromethane derivatives of three-membered heterocyclic ring compounds.

Abstract We have carried out the design and theoretical investigation of a series of trinitromethane derivatives of three-membered heterocyclic ring compounds – aziridine, 1H-azirine, diaziridine, 1H-diazirine, triaziridine, 1H-triazirene, oxaziridine, oxadiaziridine, dioxaziridine, oxirane, and dioxirane – in search for new high energy density materials (HEDM). We have estimated the properties relevant to HEDMs of the proposed molecules using Density Functional Theory (B3LYP/ aug-cc-pVDZ). The results show that most of the molecules have a high value of solid-phase heat of formation, crystal density, detonation velocity and pressure with satisfying values for impact sensitivities. We have identified some of these molecules, 1-(triinitromethyl)diaziridine, 2-(trinitromethyl)-1-nitro-1H-azirine, and (2-(trinitromethyl)-3-nitrooxirane) are potential candidates of energetic molecules among the 60 molecules we investigated. As most of them are having a high positive oxygen balance, they can be recommended for use as oxidisers in solid propellants.