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Energetics of HF Elimination and N-F Bond Cleavage in Some Difluoramines and Gem-Nitro/Difluoramines

机译：一些二氟胺和宝石 - 硝基/二氟胺中HF消除和N-F键裂解的能量学

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We have shown, through density functional calculations (Becke exchange/Lee, Yangand Parr correlation functionals, 6-31G** basis set) that the elimination of HF from H3C-NF2 is thermodynamically favored, Delta G(298.15 K) = -29 kcal/mole, but has a relatively high activation barrier, Delta G(double dagger)(298.15 K) = 38 kcal/mole. The N-F dissociation energy, Delta E sub(N-F), is found to be 69 kcal/mole. Introduction of a nitro group, giving H2C(NO2)NF2, produces only small changes in these values: Delta G(298.15 K) = -28 kcal/mole; Delta G(double dagger)(298.l5 K) = 36 kcal/mole; Delta E sub(N-F) = 66 kcal/mole. Replacement of all alpha hydrogens by methyl groups increases the N-F dissociation energies slightly (<2 kcal/mole). These substituent effects are interpreted in terms of geminal interactions.

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