Theoretical investigations on detonation performance and stability of the difluoroamino-prismane derivatives

The difluoroamino derivatives of prismane were designed and calculated at the B3LYP/6-311G** level. The detonation performances, as well as the band gap, were investigated to look for high energy density compounds. Our calculations showed that difluoroamino group is an effective substitute group for increasing density and heats of formation. All compounds have large heats of formation, and there is a linear relationship between the heats of formation (HOFs) and the substituent numbers. Bond dissociation energies of trigger bonds are all over 200kJ/mol, which indicated that these prismane derivatives have good stability. More than three substituted groups made the detonation performances meet the requirement of energetic materials. Our calculations provided basic information for the further syntheses of title molecules.