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- W4231146543 abstract "Variational transition state theory with semiclassical tunneling corrections is applied to a model of H atom addition to benzene in the gas phase and aqueous solution. The model allows the separation of equilibrium (static) solvation effects on the free energy of activation from nonequilibrium (dynamic) solvation effects that enter through frictional terms. Using a classical mechanical treatment with this model, the static effect of the solvent on the equilibrium free energy of solvation is independent of the mass of the solute. Therefore, within a classical equilibrium solvation model, kinetic isotope effects are the same for gas and aqueous phases. Observations of changes of kinetic isotope effects (KIEs) upon solvation therefore indicate that dynamic solvent effects are important. The model calculations show that the nonequilibrium solvation effects are small for the hydrogen and deuterium addition reactions, but are large for the addition reaction of muonium (approximately one ninth the mass of H). These studies correctly account for the anomalous quenching of the Mu KIE by aqueous solution that has been observed experimentally by Roduner and Bartels (Ber. Bunsenges. Phys. Chem. 1992, 96, 1037)." @default.
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- W4231146543 date "1994-09-29" @default.
- W4231146543 modified "2023-09-23" @default.
- W4231146543 title "Nonequilibrium Solvation for an Aqueous-Phase Reaction" @default.
- W4231146543 doi "https://doi.org/10.1021/bk-1994-0568.ch009" @default.
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