一种新拓扑指数X用于烯烃的QSAR研究

A New Topological Index X for the QSAR Studies of Olefins

根据分子图的邻接矩阵和和距离矩阵,分别获得各烯烃分子的顶点度矩阵和距离加和矩阵,在此基础上提出一种新的拓扑指数X。拓扑指数X与烯烃的热力学函数ΔHf(g),S(g),ΔGf(g)均有良好的相关性,其复相关系数均在0.998以上。

According to the adjacent matrix and distance matrix of molecular graph, a new topological index X is proposed. The topological index has good correlation relationship with the thermodynamic functions △Hf（g）,S（g） and △Gf（g） of olefins. The correlation coefficient is larger than 0.998.