Summary
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 theV Ws of alkanes with the same carbon number are very close to one another, theS Ws follow the scatter of theI R values for branched alkanes. The difference in theI R of (E)-azo compounds and the structurally similar alkenes can be explained by the difference inV Ws.
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Körtvélyesi, T., Görgényi, M. & Seres, L. Correlation of retention indices with van der Waals’ volumes and surface areas: Alkanes and azo compounds. Chromatographia 41, 282–286 (1995). https://doi.org/10.1007/BF02688041
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DOI: https://doi.org/10.1007/BF02688041