脂肪醇气相色谱保留值RI的QSRR研究

A QSRR SUTDY ON THE GAS CHROMATOGRAPHICRETENTION INDICES OF ALIPHATIC ALCOHOLS

根据分子拓扑理论 ,新建了两个结构信息拓扑指数1χy 和 χd:1χy=∑ (δyi·δyj) - 0 .5,χd=|D| / (2× (nC- 2 ) ) .将这两个新建的结构信息拓扑指数用于脂肪醇定量结构—气相色谱保留值RI的相关性 (QSRR)研究 ,发现1χy 和 χd 与脂肪醇在 6个不同固定相上的色谱保留值RI有较好的线性关系 ,相关系数R均在 0 .99以上 .用新QSRR模型预测了不在训练集的一些脂肪醇、酸在SE - 30相上的色谱保留值RI ,预测值与实验值非常吻合 .研究结果表明 ,1χy 和 χd 能较好地反映化合物的结构特征 ,新QSRR模型物理意义明确 。

Based on the molecular topological theory,two new structure information topological indices 1χ y and χ d: 1χ y=∑(δ y i·δ y j) -0.5 ,χ d=|D|/(2×(n C-2) )are raised.The structure information topological indices 1χ y and χ d are used for studying the quantitative structure-retention relationship(QSRR) of some aliphatic alcohol and acids compounds.It is found that 1χ y and χ d highly correlated with gas chromatographic retention indices.The results show that all the correlation coefficients are larger than 0.99,are developed for six columns (SE-30,OV-3,OV-7,OV-11,OV-17 and OV-25).The obtained QSRR model was successful in predicting and fitting retention indices RI results of gas chromatographic for no training set part alcohol and acids are developed for columns SE-50.The prediction results of new QSRR model was in agreement with the experimental results.It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance.