Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1204646 | Journal of Chromatography A | 2009 | 10 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
Eufrozina A. Hoffmann, Robert Rajkó, Zoltan A. Fekete, Tamás Körtvélyesi,