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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 ,计算值与实验值接近的程度优于其他模型
According to the molecular topology theory, two new structural information topological indices 1χy and χd are obtained: 1 xy = Σ (δyi · δyj) - 0.5, χd = | D | / (2 × (nC- 2) The newly constructed structural information topological index was used to study the correlation between quantitative structure of fatty alcohols and gas chromatographic retention (RI) (QSRR) and found that the linearity of 1χy and χd with the retention of RI of aliphatic alcohols on six different stationary phases was linear The correlation and correlation coefficient R are both above 0.99.The chromatographic retention values RI of some fatty alcohols and acids on the SE - 30 phase are predicted by the new QSRR model, and the predicted values are in good agreement with the experimental values.The results show that , 1χy and χd can well reflect the structural characteristics of the compounds. The new QSRR model has a clear physical meaning, and its calculated value is close to the experimental value better than other models