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- W2024650577 abstract "The variation of the C−D vibrational stretching frequency in primary and secondary alcohols containing the D−C−O−H functionality has been examined for cases in which the alcohol functions as a proton donor in an H-bond. The C−D stretching frequency is a function of the H-bond enthalpy of formation determined by Hartree−Fock calculations, decreasing by approximately 5 cm-1 per kcal/mol. This decrease in frequency is attributed to the increase in the overlap of the O−H bonding electrons with the C−D antibonding orbital as the H-bond is strengthened. The Raman spectra of [1-D]trifluoroethanol and [1-D]trifluoroethoxide in aqueous solution serve as an example; the alcohol has two separate C−D stretches that differ by 45 cm-1 and deprotonation results in an average 78 cm-1 decrease in the C−D stretching frequency. A measured deuterium equilibrium isotope effect on the acid ionization constant of [1-D2]trifluoroethanol of 1.13 is consistent with a decreased fractionation factor of the C-1 protons due to the dec..." @default.
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- W2024650577 date "2000-11-01" @default.
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- W2024650577 title "H-Bonding in Alcohols Is Reflected in the Cα−H Bond Strength: Variation of C−D Vibrational Frequency and Fractionation Factor" @default.
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- W2024650577 doi "https://doi.org/10.1021/ja001891d" @default.
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