The quantum activation free energy for proton transfer in polar solvents is calculated with path integral activated rate theory. The specific studied is a model intramolecular proton transfer reaction in water. The path integral method is used to differentiate between the contribution to the activation free energy from the intramolecular and from the solvent modes. The water solvent is found to contribute around 5.5 kcal/mol to the total quantum activation free energy. Since the tunneling of the proton is treated in an explicit quantum mechanical fashion, the total activation free energy can be calculated and hence the overall reaction probability estimated.
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Lobaugh et al. (1992) studied this question.
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