Heats of formation of some energetic compounds containing NO2 and/or NF2 groups

Comparative computational analysis of some nitramine and difluoramine structures, dissociation energies and heats of formation

“…This conclusion is consistent with that of Leroy et al, and -NF 2 on carbon, that they "generally have similar destabilizing effects" [28]. We do find the N-NF 2 bonds to be somewhat stronger than the N-NO2.…”

“…(An analogous observation was reported by Leroy et al for groups of -NO2 and -NF 2 derivatives in which these substituents are attached to carbons (27].) However the lower heats of formation of difluoramines do not necessarily preclude their having higher specific impulse values than the corresponding nitramines.…”

New potential high energy materials: High-level calculations on the properties of aminonitromethanes

“…For both molecules, the enthalpies of formation are predicted to be negative, but not largely so. The G2 value for the DH f (ANM) is in very good agreement with the value calculated by Sana et al [6], but the enthalpy of formation that we calculate for DDM is significantly lower in magnitude than that calculated by Leroy et al [7].…”

“…Using a 6-31G basis set, they calculated an enthalpy of formation of À17.28 kcal mol À1 . In a follow-up study [7], the same group reported a DH f of À26.60 kcal mol À1 for (NH 2 ) 2 C(NO 2 ) 2 using the same method. No additional references were found in the literature.…”

Mass spectral fragmentation pathways in cyclic difluoramino and nitro compounds

“…They have been synthesized1, 2 with the expectation that replacing NO 2 groups in conventional explosives with NF 2 groups might increase the density and the energy content of the compounds. Although no difluoramino compounds have yet found practical uses, their unique chemistry remains a matter of interest 3–8. Recently, two cyclic difluoramines and their nitro counterparts, 4,4‐bis(difluoramino)‐1‐nitropiperidine ( I ), 1,4,4‐trinitropiperidine ( II ), 1,1,4,4‐tetranitrocyclohexane ( III ), 1,1,4,4‐tetrakis(difluoramino)cyclohexane ( IV ) and the NF 2 analog of HMX, 3,3,7,7‐tetrakis(difluoramino)‐octahydro‐1,5‐dinitro‐1,5‐diazocine (HNFX, V ) (Fig.…”