Quantitative relationship between gas chromatographic retention indices and structural parameters of polychlorinated naphthalenes
Liu, H.; Wang, Z.; Liu, S.; Zhai, Z.
Se Pu 23(4): 336-340
2005
ISSN/ISBN: 1000-8713 PMID: 16250438 Document Number: 591659
The structural and thermodynamic properties of 76 polychlorinated naphthalenes (PCNs) were fully computed at B3LYP/6-31G* level. Both structural and thermodynamic parameters of PCNs obtained were consequently taken as theoretical descriptors and correlated with their gas chromatographic retention indices (RI), so as to develop the relevant quantitative structure-retention relationship (QSRR) regression model (model I) with r2 of 0.9957, which possesses high correlation, high predictive power and clear physical interpretations. Secondly, another linear QSRR model (model II) was achieved by employing the number and position of chlorine substitution as descriptors, of which r2 was 0.9967, and also the main factors affecting the retention time of PCNs were investigated.