On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography

Symposium on Frontiers in Mathematical Chemistry - Novel Directions in QSAR, at PACIFICHEM 1995, HONOLULU, HI, DEC, 1995
Gas-liquid chromatography retention indexes for organic molecules are determined by the interaction between the molecule and the column liquid phase. In this article, a model for calculating the interaction energy between a molecule and a dielectric wall is developed. The model is at least to our knowledge the first attempt to predict retention indexes from the interaction between the molecules and the column. This approach to predict retention indexes is radically different from methods proposed before. Earlier predictions of the retention indexes have been done by a large number of descriptors, which were Linearly correlated to the retention indexes. The developed model has been tested for polycyclic aromatic hydrocarbons mainly with a molecular weight of 302. For the molecules with MW 302 the obtained correlation coefficient is 0.92. A somewhat simpler model is used to fit PAH with different MWs. A correlation coefficient of 0.998 is obtained if the retention indexes were fitted to the logarithm of the interaction energies between the PAHs and the column.

Borowski, Piotr (författare)
Bemgård, Agneta (författare)
Karlström, Gunnar (författare)
Lindh, Roland,1958-Department of Theoretical Chemistry, Lund University(Swepub:uu)rolli621 (författare)
Colmsjö, Anders (författare)
Department of Theoretical Chemistry, Lund University (creator_code:org_t)

Ingår i:Journal of chemical information and computer sciences: American Chemical Society (ACS)36:6, s. 1153-11610095-23381520-5142

Av författaren/redakt...: Engkvist, Ola; Borowski, Piotr; Bemgård, Agneta; Karlström, Gunna ...; Lindh, Roland, 1 ...; Colmsjö, Anders

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