Solvent Effects on Ion-Receptor Interactions in the Presence of an External Electric Field

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Authors

NOVÁK Martin FOROUTANNEJAD Cina MAREK Radek

Year of publication 2016
Type Article in Periodical
Magazine / Source Physical Chemistry Chemical Physics
MU Faculty or unit

Central European Institute of Technology

Citation
Web DOI: 10.1039/C6CP05781K
Doi http://dx.doi.org/10.1039/C6CP05781K
Field Physical chemistry and theoretical chemistry
Keywords ion-pi interaction; covalence; electric field; receptor; solvent
Attached files
Description In this work we investigated the influence of an external electric field on the arrangement of solvent shell around ions interacting with a carbon-based receptor. Our survey reveals that the mechanism of interaction between a monoatomic ion and a pi-type ion receptor varies by the variation in the solvent polarity, the nature of the ion, and the strength of the external field. The characteristics of the ion-surface interaction in nonpolar solvents are similar to those observed in vacuum. However, in water, we identified two mechanisms. Soft and polarizable ions preferentially interact with the pi-receptor. On the contrary, two bonded states were found for hard ions. A fully solvated ion, weakly interacting with the receptor at weak field, and a strong pi- complex at strong-field regime were identified. An abrupt variation in the potential energy surface (PES) associated with the rearrangement of the solvation shell on the surface of the receptor induced by an external field was observed both in implicit and explicit solvent environment. The electric field at which the solvation shell breaks is proportional to the hardness of the ion as has been suggested recently based on experimental observations.
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