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Shape-Selective Separation of Model Analytes in Normal-Phase Liquid Chromatography: A Combined

Rustam Durdyyev1, Malvina Supper2, Jan-Christoph Domagala3

  • 1PULS Group, Department of Physics, Friedrich-Alexander-Universität Erlangen-Nürnberg, IZNF, Cauerstraße 3, Erlangen 91058, Germany.

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|June 9, 2025
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Summary
This summary is machine-generated.

Shape differences enable effective liquid chromatography separation of similar molecules. Increased n-hexane in the mobile phase improved separation of buckminsterfullerene C60 and coronene, driven by molecular shape and solvent layering effects.

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Area of Science:

  • Analytical Chemistry
  • Separation Science
  • Physical Chemistry

Background:

  • Chromatographic separation typically relies on chemical interactions.
  • Molecular shape anisotropy is often overlooked in separation strategies.
  • Understanding analyte-surface interactions is crucial for optimizing separations.

Purpose of the Study:

  • To demonstrate shape-based liquid chromatography separation for molecules with similar chemical properties.
  • To investigate the retention behavior of spherical buckminsterfullerene C60 and disk-shaped coronene.
  • To elucidate the role of mobile phase composition and solvent layering in separation.

Main Methods:

  • Combined experimental (High-Performance Liquid Chromatography) and theoretical (molecular simulations, two-state model) approaches.
  • Analysis of retention behavior using varying toluene and n-hexane mobile phase compositions.
  • Determination of Henry coefficients to understand adsorption thermodynamics.

Main Results:

  • Effective separation of C60 and coronene was achieved based on their shape differences.
  • Increased n-hexane content in the mobile phase enhanced analyte separability, with coronene showing stronger retention.
  • Molecular simulations revealed structured toluene layering at the stationary phase, influencing differential analyte-wall interactions.
  • The second solvent layer was identified as critical for adsorption and separation.

Conclusions:

  • Molecular shape anisotropy is a significant factor in chromatographic retention.
  • Mobile phase composition and solvent structure at the interface dictate separation efficiency.
  • Findings suggest new strategies for shape-selective separations of molecules and nanoparticles.