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Hydronium Ion Transport across the Liquid/Liquid Interface Assisted by a Phase-Transfer Catalyst: Structure and
1Department of Chemistry and Biochemistry, University of California, Santa Cruz, California 95064, United States.
Abstract:
Molecular dynamics simulations are used to examine the thermodynamic and structural aspects of the transfer of the classical hydronium ion (H3O+) across a water/1,2-dichloroethane (DCE) interface assisted by the phase-transfer catalyst (PTC) tetrakis(pentafluorophenyl) borate anion (TPFB-). The free energy of transfer from water to DCE of the H3O+-TPFB- ion pair is calculated to be 6 ± 1 kcal/mol, significantly less than that of the free hydronium ion (17 ± 1 kcal/mol). The ion pair is relatively stable at the interface and in the organic phase when it is accompanied by three water molecules with a small barrier to dissociation that supports its utility as a PTC. An examination of the hydration structure that accompanies the transfer of the ion pair shows that the ion pair, like the free hydronium ion, is transferred with the assistance of a finger-like water structure.
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