Quantum chemical characterization of Abraham solvation parameters for gas-liquid chromatographic stationary phases.
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.
Department of Physical Chemistry and Materials Science, University of Szeged, Rerrich B. tér 1., H-6720 Szeged, Hungary.
Eufrozina A
EA
Hoffmann
Robert
R
Rajkó
Zoltan A
ZA
Fekete
Tamás
T
Körtvélyesi
D002849:Chromatography, Gas / Q000379:methods*; D016000:Cluster Analysis; D008956:Models, Chemical; D025341:Principal Component Analysis; D011789:Quantum Theory; D012015:Reference Standards; D012044:Regression Analysis; D012997:Solvents / Q000737:chemistry*
D012997:Solvents