Computational Studies on the Molecular Stability and Detonation Performance of Nitraminebenzene Derivatives as Novel High-Energy Materials

In this article the detonation performance and stability of the benzene derivatives were studied theoretically to facilitate further developments of energetic materials. The gas-phase heats of formation were calculated based on the isodesmic reaction. The solid-phase heats of formation and heats of sublimation were estimated in the framework of the Politzer approach. Molecular stability was calculated by bond dissociation energies and characteristic height. Detonation velocity and pressure were obtained according to Kamlet-Jacobs equations. The results show that all compounds have positive heats of formation, and compounds D1, D2, D3, E, and F have high detonation performance. In addition, the breaking of N‒N bond may be initial step in initiation process. Furthermore, theoretical result suggestions that the most of derivatives have good thermal stability. These calculations could provide basic information that may prove useful for the molecular design of novel high-energy density materials.