摘要
利用分子力学和量子化学方法计算出烷基苯类化合物的分子结构描述参数,用逐步回归法建立烷基苯类化合物在不同极性色谱柱上的QSRR模型。烷基苯类化合物在不同极性色谱柱上的气相色谱保留指数与其分子结构描述参数之间具有较好的线性关系。建立了在不同极性色谱柱上的烷基苯类化合物的色谱保留QSRR模型,并预测烷基苯类化合物的色谱保留值,结果具有较好的稳定性和准确性。
Solute-related parameters of the alkyl-benzenes were calculated by molecule mechanics and quantum chemistry method. The quantitative structure retention relationship（QSRR） of the alkyl-benzenes on different polar stationary phases was set with stepwise regression method. The results showed that there was excellent linear relationship between solute-related parameters and retention indexes. The QSRR models had good stability and accuracy for prediction of retention indexes of alkyl-benzenes on the different polar stationary phases.
出处
《化学分析计量》
CAS
2006年第6期5-7,共3页
Chemical Analysis And Meterage
