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.
Hoffmann
Eufrozina A
EA
Department of Physical Chemistry and Materials Science, University of Szeged, Rerrich B. tér 1., H-6720 Szeged, Hungary.
Rajkó
Robert
R
Fekete
Zoltan A
ZA
Körtvélyesi
Tamás
T
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