A theoretical study of the structures and stabilities of N4O2 isomers

Abstract

Five N4O2 isomers and their possible decomposition pathways were investigated with Møller–Plesset perturbation theory (MP2) and density functional theory (DFT). The most stable isomer is the open-chain C2v structure, which has not been reported before. For all five N4O2 isomers, dissociation energies and eight transition states were studied in the present paper. The open-chain isomer 1 and the planar (C2h) isomer 3 could be potential candidates for high energy density materials (HEDM) due to their large dissociation energy and moderate dissociation barrier.