连接性指数对脂肪醇的QSPR/QSAR研究

A New Connectivity Index for QSPR/QSAR Study of Alcohol

在邻接矩阵的基础上 ,建立一个新的连接性指数 m E =∑ (ti.tj.tk… ) 0 .5.其中0 E =∑(ti) 0 .5,1E =∑ (ti.tj) 0 .5.用 m E研究了脂肪醇的摩尔磁化率及生物活性 ,给出了相关的方程 .结果表明 ,该方法计算方便 ,物理意义明确 ,预测值与相应的实验值很好吻合 .

Based on the adjacent matrix,we introduce a novel topological index mE=∑(t i·t j·t k...) 0.5 , in which we have 0E=∑(t i)\+\{0.5\} and 1E=(t\-i·t j) 0.5 .The molar magnetic susceptibility and biological activity of alcohol are studied with mE,and some related equations are developed.It shows that the method possesses the advantage of easy computation.Results predicted by the model are in agreement with those of the experiment.