色谱

色谱

• 研究报告 • 上一篇    下一篇

多氯萘的气相色谱保留指数与其结构参数的定量关系

刘红艳1,王遵尧2,3,刘树深1,2,翟志才3   

  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
  • 收稿日期:2005-01-04 修回日期:1900-01-01 出版日期:2005-07-30 发布日期:1988-06-25
  • 通讯作者: 王遵尧
  • 基金资助:

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

PDF

609

被引次数

12

摘要： 在B3LYP/6-31G*水平上计算了76个多氯萘分子,将计算得到的结构参数和热力学参数作为理论描述符引入到与气相色谱保留指数(RI)相关的多元回归分析中,建立了拟合度高、物理意义明确、预测能力强的保留时间-结构参数的相关方程(模型Ⅰ)(r2=0.9957);再以氯原子的取代个数和相互位置作为理论描述符,得出另一模型(模型Ⅱ)(r2=0.9967)。找出了影响多氯萘保留时间的主要因素。

关键词: 保留指数, 从头算方法(ab initio), 定量结构-保留相关, 多氯萘 , 氯取代个数, 取代位置

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)