The Hydration Effect and Selectivity of Alkali Metal Ions on Poly(ethylene glycol) Models in Cyclic and Linear Topology
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) bonding to two structural variants of poly(ethylene glycol) (PEG), viz., a cyclic (18-crown-6) configuration and a linear chain model with two different lengths, are studied by ab initio density functional theory calculations. A total of 24 structural models are constructed, with different conformations of the PEG chain and its molecular environment. Detailed comparisons of the results enable us to obtain conclusive evidence on the effects of the different components of the solution environment on the PEG structural variants in terms of the binding energy, partial charge distribution, solvation effect, interfacial hydrogen bonding, and cohesion between different structural units in the system composed of PEG, alkali metal ions, and water. On the basis of these comprehensive and precise comparisons, we conclude that the ion-PEG interaction is strongly influenced by the presence of solvent and that the charge transfer in the PEG complex depends crucially on its topology, the type of alkali metal ion, and the solvent. The interaction between alkali metal ions in the two PEG models does not always scale with the ion size but depends on their local environment.
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- Authors
- Poudel, L., Podgornik, R., & Ching, W.-Y.
- Affiliations
- University of Missouri–Kansas City (US)
- University of Ljubljana (SI)
- Corresponding author
- Ching, Wai-Yim
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 2017-06-09
- Volume
- 121
- Issue
- 24
- Pages
- 4721-4731
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2618244708
- Cited by
- 41
- References
- 45
- Citations by year
- 2026: 4 · 2025: 4 · 2024: 2 · 2023: 5 · 2022: 5 · 2021: 8 · 2020: 5 · 2019: 4 · 2018: 1 · 2017: 3
- FWCI
- 1.48
- Type
- journal article
- Language
- en
- Open access
- green
- www.osti.gov
- Locations
- The Journal of Physical Chemistry A (publishedVersion)
- PubMed (publishedVersion)
- OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information) (submittedVersion)
- Funders
- Javna Agencija za Raziskovalno Dejavnost RS (P1-0055)
- School of Graduate Studies, University of Missouri-Kansas City
- Topics
- Physical Sciences › Chemistry › Organic Chemistry › Supramolecular Chemistry and Complexes
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
- Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Electrostatics and Colloid Interactions
- Keywords
- polyethylene glycol, alkali metal ions, ion hydration, ion selectivity, 18-crown-6, charge transfer, hydrogen bonding, solvation, ion-ion interactions, water solvent effects, binding energy
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