烷烃、醇、醚的定量结构与保留相关性(QSRR)研究

在邻接矩阵的基础上 ,建立一种新的连接性指数 mL =∑(δi·δj·δk·… ) 0 .5,其中 :0 L =∑(δi) 0 .5,1L =∑(δi·δj) 0 .5,并计算了 146个有机分子的0 L、1L值 .发现 mL不仅对这些化合物具有良好的结构选择性 ,而且与其气相色谱保留指数RI具有很好的相关性 .

Study on the quantitative structure-retention relationship of alkanes, alcohols and ethers

Based on the adjacent matrix, a new connectivity index mL is set up: mL = ∑ (δi·δj·δk … )0.5, in which 0L and 1L among mL are defined as0L=Σ (δi)0.5 and1L=Σ (δi·δj)0.5. The0L (1L) values of 146 organic molecules are calculated. It is found that mL has not only good structure selectivity but also high correlativity of the retention indices RI of gas chromatography for these compounds. The results demonstrate that the properties of compounds can be described by molecular connectivity indices.