Correlation of retention indices with van der Waals' volumes and surface areas: Alkanes and azo compounds

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Abstract

Van der Waals' volumes (V W) and surface areas (S W) of alkanes, (E)-azoalkanes and structurally similar alkenes (R1-X=X-R2, X=N, CH) were calculated by a semiempirical quantum-chemical method (AM1). The calculated data are in reasonable agreement with the experimental values of Bondi and good correlations were found between the calculated data and Kovats' retention indices (I R). While the V Ws of alkanes with the same carbon number are very close to one another, the S Ws follow the scatter of the I R values for branched alkanes. The difference in the I R of (E)-azo compounds and the structurally similar alkenes can be explained by the difference in V Ws.

Original languageEnglish
Pages (from-to)282-286
Number of pages5
JournalChromatographia
Volume41
Issue number5-6
DOIs
Publication statusPublished - Sep 1 1995

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Keywords

  • Alkanes and azo compounds
  • Gas-chromatography
  • Retention indices
  • Semi-empirical quantum-chemical calculations
  • van der Waals' surface areas and volumes

ASJC Scopus subject areas

  • Analytical Chemistry
  • Biochemistry
  • Clinical Biochemistry
  • Organic Chemistry

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