Quantum chemical characterization of Abraham solvation parameters for gas-liquid chromatographic stationary phases

Eufrozina A. Hoffmann, R. Rajkó, Zoltan A. Fekete, T. Körtvélyesi

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)8535-8544
Number of pages10
JournalJournal of Chromatography A
Volume1216
Issue number48
DOIs
Publication statusPublished - Nov 27 2009

Fingerprint

Quantitative Structure-Activity Relationship
Solvation
Gases
Liquids
Screening

Keywords

  • Abraham solvation model
  • Chemometrics
  • Linear solvation energy relationships (LSERs)
  • QSPR
  • Quantitative structure-property relationship
  • Quantum chemical
  • Semiempirical
  • Stationary phase

ASJC Scopus subject areas

  • Analytical Chemistry
  • Organic Chemistry
  • Biochemistry

Cite this

Quantum chemical characterization of Abraham solvation parameters for gas-liquid chromatographic stationary phases. / Hoffmann, Eufrozina A.; Rajkó, R.; Fekete, Zoltan A.; Körtvélyesi, T.

In: Journal of Chromatography A, Vol. 1216, No. 48, 27.11.2009, p. 8535-8544.

Research output: Contribution to journalArticle

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