多氯萘的气相色谱保留指数与其结构参数的定量关系

Quantitative Relationship Between Gas Chromatographic Retention Indices and Structural Parameters of Polychlorinated Naphthalenes

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。

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 r^2 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 r^2 was 0. 9967, and also the main factors affecting the retention time of PCNs were investigated.