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Issue 44, 2016
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Solvent effects on ion–receptor interactions in the presence of an external electric field

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Abstract

In this work we investigated the influence of an external electric field on the arrangement of the solvent shells around ions interacting with a carbon-based receptor. Our survey reveals that the mechanism of interaction between a monoatomic ion and a π-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 a vacuum. However, in water, we identified two mechanisms. Soft and polarizable ions preferentially interact with the π-receptor. In contrast, two bonded states were found for hard ions. A fully solvated ion, weakly interacting with the receptor at weak field, and a strong π-complex at the 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 environments. 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.

Graphical abstract: Solvent effects on ion–receptor interactions in the presence of an external electric field

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Publication details

The article was received on 21 Aug 2016, accepted on 19 Oct 2016 and first published on 19 Oct 2016


Article type: Paper
DOI: 10.1039/C6CP05781K
Citation: Phys. Chem. Chem. Phys., 2016,18, 30754-30760
  • Open access: Creative Commons BY-NC license
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    Solvent effects on ion–receptor interactions in the presence of an external electric field

    M. Novák, C. Foroutan-Nejad and R. Marek, Phys. Chem. Chem. Phys., 2016, 18, 30754
    DOI: 10.1039/C6CP05781K

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