Proton transfer in nanoconfined polar solvents. 1. Free energies and solute position |
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Authors: | Li Shenmin Thompson Ward H |
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Affiliation: | Department of Chemistry and Chemical Engineering, Dalian University, Dalian 116622, PR China. |
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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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