Chinese Journal of Chromatography

Chinese Journal of Chromatography

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Quantitative Relationship Between Gas Chromatographic Retention Indices and Structural Parameters of

LIU Hongyan1, WANG Zunyao2,3, LIU Shushen1,2, ZHAI Zhicai3   

  1. 1. Department of Material and Chemical Engineering, Guilin Institute of Technology, Guilin 541004, China;2. School of Environment, Nanjing University, Nanjing 210093, China;3. Department of Chemical Engineering, Yancheng Institute of Technology, Yancheng 224003, China
  • Received:2005-01-04 Revised:1900-01-01 Online:2005-07-30 Published:1988-06-25

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Abstract: 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.

Key words: ab initio, chlorine substitution number, polychlorinated naphthalene , retention indices, substitution position, quantitative structure-retention relationship (QSRR)