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- W2055969439 abstract "The gas-phase basicities and the proton affinities (PA) provide an excellent basicity scale for hydrogen bonds in solvents of low polarity. The usefulness of this scale is shown by several examples where the aqueous basicities are strongly affected by solvation effects. In a limited ΔPA range, the correlation between the energetics of hydrogen bond formation and ΔPA (the difference between the proton affinities of the two partners) can be considered as linear. However, in a broad ΔPA range, the association energy obeys the following expression −ΔHHB0=xe−x′|ΔPA| This function has been computed for several systems involving (NH⋯N)+, (OH⋯O)+, (NH⋯O)+, (NH⋯S)+ and (OH⋯S)+ hydrogen bonds. The results are compared with the Marcus equation. The derivative of the exponential expression seems to be related to the shape of the potential curve for the proton motion and to the barrier for the proton transfer." @default.
- W2055969439 created "2016-06-24" @default.
- W2055969439 creator A5067700549 @default.
- W2055969439 date "1988-07-01" @default.
- W2055969439 modified "2023-09-27" @default.
- W2055969439 title "Importance of the proton affinities in hydrogen bond studies. A new exponential expression" @default.
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- W2055969439 doi "https://doi.org/10.1016/0022-2860(88)80083-8" @default.
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