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- W2082078265 abstract "We have shown, through density functional calculations (Becke exchange/Lee, Yang and Parr correlation functional, 6-31G∗∗ basis set) that the elimination of HF from H3CNF2 is thermodynamically favored, ΔG(298.15 K) = −29kcal mol−1, but has a relatively high activation barrier, ΔG‡(298.15 K) = 38 kcal mol−1. The NF dissociation energy, ΔENF, is found to be 69 kcal mol−1. Introduction of a nitro group, giving H2C(NO2)NF2, produces only small changes in these values: ΔG(298.15 K) = −28 kcal mol−1; ΔG‡(298.15 K) = 36 kcal mol−1; ΔENF = 66 kcal mol−1. Replacement of all alpha hydrogens by methyl groups increases the NF dissociation energies slightly (< 2 kcal mol−1). These substituent effects are interpreted in terms of geminal interactions." @default.
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- W2082078265 date "1996-06-01" @default.
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- W2082078265 title "Energetics of HF elimination and NF bond cleavage in some difluoramines and gem-nitro/difluoramines" @default.
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- W2082078265 doi "https://doi.org/10.1016/0166-1280(96)04497-1" @default.
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