Sabljić A
J Chromatogr. 1984 Nov 30;314:1-12. doi: 10.1016/s0021-9673(01)97719-2.
This study was undertaken to test the ability of the molecular connectivity model to predict retention indices using both statistical correlation coefficients and correctly predicted elution sequences as criteria of fit. The test was performed on three groups of chloroalkanes. Regression analyses show that the molecular connectivity model successfully predicts the retention indices of chlorinated alkanes on polar and non-polar stationary phases. However, first-order molecular connectivity indices alone are not sufficient, higher order indices are demonstrated to be necessary. The results also indicate that different structural features determine the retention index values of mono- and dichlorides. For monochlorides the major factor is the size of the alkyl chain, while for dichlorides the major factor is the topological relation between the two chlorine atoms. The comparison of the results obtained with the molecular connectivity model and the empirical additive scheme reveals several important advantages of the molecular connectivity approach.
本研究旨在以统计相关系数和正确预测的洗脱顺序作为拟合标准，测试分子连接性模型预测保留指数的能力。该测试在三组氯代烷烃上进行。回归分析表明，分子连接性模型成功预测了氯代烷烃在极性和非极性固定相上的保留指数。然而，仅一阶分子连接性指数是不够的，证明高阶指数是必要的。结果还表明，不同的结构特征决定了一氯化物和二氯化物的保留指数值。对于一氯化物，主要因素是烷基链的大小，而对于二氯化物，主要因素是两个氯原子之间的拓扑关系。将分子连接性模型得到的结果与经验加和方案进行比较，揭示了分子连接性方法的几个重要优点。
