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长期以来,利用图论方法根据化合物的结构特征生成的各种拓扑指数以研究定量结构活性关系(QSAR)与定量结构-性质关系(QSPR)一直是化学中十分活跃的领域。特别是对烷烃异构体,因其结构简单和各种物理化学性质数据齐全,成为各种拓扑指数产生和应用的基础。本刊在1988年第3期发表了倪才华等人(以下简称倪文)用Wiener指数W,P和碳原子总数N三个拓扑量来寻求烷烃异构体拓扑结构与密度的关系,得到计算烷烃分子的密度(D)的通式:
For a long time, the use of graphological methods to generate various topological indices based on the structural features of compounds has led to the study of quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR), which have been very active in chemistry. Especially for paraffin isomers, due to its simple structure and a variety of physical and chemical properties of data complete, a variety of topological index generation and application of the foundation. In the third issue of 1988, Ni Caihua and others (Ni Wen) sought to find the relationship between topological structure and density of alkane isomers using three topological quantities of Wiener index W, P and total number of carbon atoms N, The general formula of the density (D) of alkane molecules: