Theoretical study of a series of 1,2-diazete based trinitromethyl derivatives as potential energetic compounds.

Context: Explosive properties of novel potential high energy density materials of a series of 1,2-diazete-based molecules with trinitromethyl functional group were investigated computationally. All the sixty seven molecules were optimised to obtain their molecular geometries and electronic structures. Electrostatic potential analysis was also carried out in the determination of different parameters.