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分子的性质取决于分子的结构是化学中的一个中心概念。作为一级近似,我们将强调分子的拓扑结构,即一个分子中所包含的原子种类,数目以及其间的连接关系。化学家对此已有近百年的认识历史,但直到近几十年才能用较为定量的方式来表达这种结构,这就是所谓分子拓扑指数。分子拓扑指数实际上是分子图的不变量。自1947年Wiener首次提出Wiener指数并用以关联烃类的沸点等数据以来,文献中约提出了百余种图参量。其中以Randic的分子
The nature of the molecule depends on the structure of the molecule as a central concept in chemistry. As a first-order approximation, we will emphasize the topological structure of molecules, that is, the type and number of atoms contained in a molecule and the connection between them. Chemists have a history of nearly a century of understanding, but it has not been possible to express this structure in a more quantitative way until decades, the so-called molecular topological index. The molecular topological index is actually an invariant of the molecular graph. Since Wiener first proposed the Wiener Index in 1947 and used to relate the boiling point of hydrocarbons, more than 100 kinds of parameters have been proposed in the literature. Among them is Randic’s molecule