Quantum chemical characterization of Abraham solvation parameters for gas-liquid chromatographic stationary phases
Eufrozina A Hoffmann1, Robert Rajkó, Zoltan A Fekete
1Department of Physical Chemistry and Materials Science, University of Szeged, Rerrich B. tér 1., H-6720 Szeged, Hungary.
Abstract:
Quantum chemical based investigation is presented on the Abraham solvation parameters for 23 molecular (non-polymeric) GLC stationary phases. PM6 semiempirical calculations combined with conductor-like screening model (COSMO) have been utilized. Comprehensive search for an optimal model was carried out, based on best subset selection from 86 variables considered. A unified quantitative structure-property relationship model has been developed for all five Abraham parameters reported. The selected set of five structure-driven descriptors was subjected to statistical analyses, and was shown to be useful for stationary phase classification.
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