烷烃分子距离连接性指数及与其物理化学性质的关系

The Relationship Between Distance-Connective Topological Index and Physico-chemical Properties of Alkanes

从分子隐氢图中各原子间的距离与连接关系出发 ,提出了一种表征烷烃化合物分子结构特征的拓扑指数距离连接性指数LI.对 2～ 9个碳原子饱和烷烃几种物理化学性质进行了定量构效关系建模 ,与现有的一些拓扑指数相比 ,该指数具有较好的结构选择性和性质相关性 。

Based on the two basic characteristics, the distance between atoms and the connectivity among atoms, a new topological index called Distance Connective index L I is proposed to describe the molecular structure of alkanes. Quantitative structure property relationships on the physicaal and chemical properties of alkanes from two through nine carbon atoms are proposed by the multiple linear regression ( M LR ) method together with the cross validation procedure. The results show that this new index has excellent structure selectivity and property relativity. Besides, it is easy to calculate this new index.