The results of a theoretical study of the first acid-ionization step to produce a contact-ion pair are presented for HF in water. The reaction is found to be an adiabatic quantum proton transfer, and has an activation barrier in a collective solvent reaction coordinate of ca. 3 kcal mol-1.
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| http://dx.doi.org/10.1039/fd9950200435 | DOI Listing |
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