Abstract
β-Cyclodextrin (β-CD) enhances the rate of the biphasic SN2 reaction between 1-bromooctane and anionic nucleophiles in an adjacent, immiscible aqueous phase. In this work, molecular dynamics simulations were used to study the mass-transfer component of this inverse phase transfer catalysis system. The orientation of the solvent molecules around the β-CD molecule was investigated in detail, revealing the preferred position of the 1-bromooctane guest within the β-CD host molecule. Potentials of mean force for the insertion/extraction of the guest molecule were calculated in the two bulk solvents and at the liquid/liquid interface. The findings of these orientational and energetic studies suggest a logical exchange mechanism facilitated by β-CD.
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