^mG用于醚结构／性质相关性研究

mG for research on structure-property relationships of ethers

在分子拓扑理论基础上 ,提出一个新的连接性指数 mG ,mG =∑ (Ai·Aj·Ak… ) 0 .5,其中0 G =∑ (Ai) 0 .5,1G=∑ (Ai·Aj) 0 .5,并用0 G、1G与醚的摩尔折射、沸点、气相色谱保留指数等进行关联 ,相关系数分别为 0 .9994 ,0 .9919,0 .9996。本方法具有物理意义明确 ,计算简单 。

Based on the molecular topological theory, a novel connectivity index \+mG is set up: \%\+mG=∑(A\-i·A\-j·A\-k...)\%\+\{0.5\}, in which \+0G and \+1 G among \+mG are defined as \+0 G=∑(A\-i)\+\{0.5\} and \+1 G=∑(A\-i·A\-j) \+\{0.5\}. 0 G and 1 G have highly correlativity for molar refraction, boiling point and retention index of gas chromatography of ethers. Their correlation coefficients are 0.999 4, 0.991 9 and 0.999 6 respectively.It has been demonstrated that the method possesses the advantage of easy computation and clear physical significance.