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  • Title: Proton transfer in nanoconfined polar solvents. 1. Free energies and solute position.
    Author: Li S, Thompson WH.
    Journal: J Phys Chem B; 2005 Mar 24; 109(11):4941-6. PubMed ID: 16863151.
    Abstract:
    The reaction free energy curves for a model phenol-amine proton-transfer system in a confined CH3Cl solvent have been calculated by Monte Carlo simulations. The free energy curves, as a function of a collective solvent coordinate, have been obtained for several fixed reaction complex radial positions (based on the center-of-mass). A smooth, hydrophobic spherical cavity was used to confine the solvent, and radii of 10 and 15 A have been considered. Quantum effects associated with the transferring proton have been included by adding the proton zero-point energy to the classical free energy. The results indicate the reaction complex position can be an important component of the reaction coordinate for proton-transfer reactions in nanoconfined solvents.
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