Correlation of retention indices with van der Waals’ volumes and surface areas: Alkanes and azo compounds |
| |
| Authors: | T. Körtvélyesi M. Görgényi L. Seres |
| |
| Affiliation: | (1) Institute of Physical Chemistry, A. József University, P.O. Box 105, 6701 Szeged, Hungary;(2) Gy. Juhász Teachers’ Training College, P.O. Box 396, 6701 Szeged, Hungary |
| |
| Abstract: | 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. |
| |
| Keywords: | Gas-chromatography Retention indices Semi-empirical quantum-chemical calculations van der Waals’ surface areas and volumes Alkanes and azo compounds |
| 本文献已被 SpringerLink 等数据库收录！ |
|
