【摘要】 文中联立分子连接性指数和量子化学参数对环醇和酯的 36个分子的结构与其色谱保留值的定量关系进行了研究 ,通过多元回归方法建立不同极性柱上定量结构 色谱保留关系 (QSRR)的模型。模型的相关因子分别为0 9775 (SE 30柱 )、0 9312 (Carbowax2 0M柱 )、0 94 82 (EGSSX柱 ) ,相应的文献值分别为 0 95 18、0 5 86 6、0 6 2 27。由于量子化学参数能较准确的反映分子的电性相互作用 ,文中建立的模型比文献中仅以分子连接性指数建立的模型对极性色谱柱上非同系物的保留值的预测能力有了显著的提高更多还原

【Abstract】 Quantitative structure retention relationships of cyclic alcohol and ester were studied. The results show that the gas chromatographic retention values on the polar column Carbowax20M and EGSSX are highly correlated with the quantum chemical parameters, the volume descriptor V and the molecular connectivity index 1χ. The correlation coefficients are 0 931?2 (Carbowax20M column) and 0 948?2 (EGSSX column), respectively, while in the literature, they were 0 586?6 and 0 622?7. The study will offer an academic basis for the chromatographic separation of the different chemical families on the polar column.更多还原