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Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in Gas Chromatography

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Abstract

The utility of electronic structure methods for studying and predicting interactions in gas chromatography is explored using a simplified model of polyethylene glycol with a homologous series of normal alcohols. Relative interaction energies were determined using stabilization energies taken at stationary points on the analyte/stationary phase potential energy surfaces using semi-empirical, ab initio, and density functional theory. Second order Mø øller-Plesset electronic structure method produced good qualitative agreement with experiment, clearly indicating the need for a model that includes weak dispersion forces.

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Authors and Affiliations

  1. Department of Chemistry and Institute for Scientific Computing, Wayne State University, Detroit MI, 48202, USA

    J. E. Knox, H. P. Hratchian & H. B. Schlegel

  2. Department of Chemistry, Eastern Michigan University, Ypsilanti MI, 48197, USA

    N. Trease, J. Struble & H. L. S. Holmes

  3. Department of Chemistry, The Ohio State University, Columbus OH, 43210, USA

    N. Trease

Authors
  1. J. E. Knox
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  2. H. P. Hratchian
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  3. N. Trease
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  4. J. Struble
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  5. H. B. Schlegel
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  6. H. L. S. Holmes
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Correspondence to H. L. S. Holmes.

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Knox, J., Hratchian, H., Trease, N. et al. Using Stationary Points on Potential Energy Surfaces to Model Intermolecular Interactions and Retention in Gas Chromatography. Chromatographia 59, 329–334 (2004). https://doi.org/10.1365/s10337-003-0161-0

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  • DOI: https://doi.org/10.1365/s10337-003-0161-0

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