Theoretical insights on designing of difluoramino compounds

In order to screen out novel energetic compounds with excellent comprehensive properties and provide theoretical guidance for design researcher, a series of difluoroamino energetic compounds were designed by combining energetic molecular scaffolds and NF2 groups. The effect of energetic molecular scaffold, group number and connection position on the performance of difluoroamino energetic compounds was systematically studied, and its design basis was given. From results, we could draw a conclusion that none of the designed energetic compounds could simultaneously satisfy high density, high detonation, good stability, low sensitivity, high explosive power and high specific impulse. When designing a compound structure, the selection of the scaffold type and number of difluoroamino group should be considered comprehensively weighing each performance to meet the actual needs. [Display omitted] .