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Leon Engelbrecht1,2,3, Francesca Mocci2, Aatto Laaksonen3,4

  • 1Department of Chemistry and Polymer Science , Stellenbosch University , Private Bag X1 , Matieland 7602 , South Africa.

Inorganic Chemistry
|September 15, 2018
PubMed
Summary
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The 195Pt NMR chemical shift of the [PtCl6]2- anion is sensitive to solvent composition. Molecular dynamics simulations reveal that preferential solvation by organic solvents is not always accurate, highlighting the role of solvent micro-heterogeneity.

Area of Science:

  • Inorganic Chemistry
  • Physical Chemistry
  • Computational Chemistry

Background:

  • The 195Pt NMR chemical shift (δ(195Pt)) of the [PtCl6]2- anion exhibits high sensitivity to binary solvent mixture composition.
  • Nonlinear δ(195Pt) trends observed in water-organic solvent mixtures suggest preferential solvation of the anion by the organic component.
  • This interpretation is based on models typically applied to monovalent cations in similar solvent systems.

Purpose of the Study:

  • To investigate the solvation behavior of the [PtCl6]2- anion in binary solvent mixtures using experimental and computational methods.
  • To elucidate the role of solvent-solvent interactions and micro-heterogeneity in the solvation environment of [PtCl6]2-.
  • To critically assess the prevailing model of preferential solvation in the context of [PtCl6]2- in mixed solvents.

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Main Methods:

  • Experimental measurement of 195Pt NMR chemical shifts for [PtCl6]2- in various water-organic solvent mixtures (methanol, ethylene glycol, 2-methoxyethanol, 1,2-dimethoxyethane).
  • Classical molecular dynamics simulations of [PtCl6]2- in water-methanol and water-1,2-dimethoxyethane mixtures.
  • Application of the anionic charge scaling approach to account for electronic dielectric screening effects in simulations.

Main Results:

  • Significantly nonlinear δ(195Pt) trends were observed, with deviations depending on the organic solvent's nature.
  • Molecular dynamics simulations indicated that the simplistic preferential solvation model is not universally accurate, especially for water-DME mixtures.
  • In water-DME, the leveling off of δ(195Pt) at high DME mole fractions is attributed to the anion's location at the interfaces of micro-heterogeneous water-rich regions.

Conclusions:

  • Solvent-solvent interactions and micro-heterogeneity significantly influence the solvation environment of [PtCl6]2- anions in binary mixtures.
  • The observed 195Pt NMR trends in water-methanol mixtures suggest moderate preferential solvation with less pronounced micro-heterogeneity.
  • The assumption that preferential solvation of [PtCl6]2- arises primarily from competing ion-solvent interactions, as with monatomic ions, may not be generally applicable.