Design of N-N ylide bond-based high energy density materials: a theoretical survey.

The generally encountered contradiction between large energy content and stability poses great difficulty in designing nitrogen-rich high-energy-density materials. Although N-N ylide bonds have been classified as the fourth type of homonuclear N-N bonds (besides >N-N<, -N[double bond, length as m-dash]N-, and N[triple bond, length as m-dash]N), accessible energetic molecules with N-N ylide bonds have rarely been explored. In this study, 225 molecules with six types of novel structures containing N-N ylide bonds were designed using density functional theory and CBS-QB3 methods.