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基于分子间弱相互作用,提出一种拓扑指数——超分子连接性指数,运用该指数对醇类化合物定量结构-保留关系进行了研究。结果显示超分子连接性指数~1X_P和~6X_(Pc)与醇类化合物保留值显著相关,相关系数高达0.99。表明超分子连接性指数可成功用于醇类化合物的定量结构一保留关系研究。
Based on the weak intermolecular interactions, a topological index - hypermolecular connectivity index was proposed. The quantitative structure-retention relationship of alcohols was studied by using the index. The results showed that the supramolecular connectivity index ~ 1X_P and ~ 6X_ (Pc) were significantly correlated with the retention of alcohol compounds, the correlation coefficient was as high as 0.99. It is indicated that the supramolecular connectivity index can be successfully used to study the quantitative structure-retention relationship of alcohols.