醇、酸的定量结构与性质/活性相关性

Quantitative Structure-Property/Activity Relationship of Alcohols and Acids

在邻接矩阵的基础上 ,建立一种新的拓扑指数 mT :mT =Σ(δi·δj·δk… ) 0 .5,其中 :0 T =Σ(δi) 0 .5,1T =Σ(δi·δj) 0 .5,并计算了 61种化合物分子的0 T、1T值。发现 mT与这些化合物的气相色谱保留指数RI有很好的相关性。线性回归方程为 :RI =4 2 .7880 +1 3 8.1 681 0 T -4 8.64 2 81T ,相关系数R =0 9997,拓扑指数 (mT)

Based on the adjacent matrix, a new topological index mT was set up: mT =Σ( δ i·δ j·δ k …) 0.5 , 0 T and 1 T among mT is defined as: 0 T =Σ( δ i ) 0.5 , 1 T =Σ( δ i·δ j ) 0.5 . The 0 T ( 1 T ) values of the molecules of 61 compounds are calculated. It is found that mT is correlated well with the retention indices RI of gas chromatography for these compounds. The linear regression equation was set up: RI=42.7880+138.1681 0 T -48.6428 1 T R =0.9997 The results demonstrate that the structural character of compounds can be described by molecular topological indices ( mT ).