Quantitative structure-retention relationship (QSRR) models for gas chromatography retention times of BTEX (benzene, toluene, xylenes and ethylbenzene) and other substituted benzenes on DB-624, DB-wax and DB-1 have been developed. The B3LYP hybrid density functional level in the Gaussian 03 program were used to calculate molecular parameters such as dipole moments (), molecular volumes (V), molecular radius (r), the lowest unoccupied molecular orbital (LUMO), the highest occupied molecular orbital (HOMO), Mülliken charges (Q) and Mülliken negative charges with hydrogens summed into heavy atoms in molecule (QH). Using multiple linear regression method, the correlation between retention time and structural parameters was obtained. Empirical functions with high correlation coefficient are appropriate for the prediction of retention times of BTEX and similar compounds.
Key words: Gas chromatography, retention time, quantitative structure-retention relationship, density functional theory.
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