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用拓外学方法建立分子结构与性能的关系一直是化学工作者在基础理论研究中的重要课题之一.1947年,Wiener最先提出了分子的两个拓扑指数,并用它对分子的沸点,汽化热进行了研究.以后,又有不同的研究者探讨了Wiener指数与烷烃分子的摩尔折射率,摩尔体积,标准熵,密度等关系.1975年Randic提出了一个新的拓扑指数即分支指数,简称R指数.梅平等曾关联了烷烃的标准生成焓,标准燃烧焓,标准熵等物质的13种现代性质与R指数的关系.在Randic方法的基础上,Kier和Hall又提出了分子连接性指数的概念及其计算方法.
The relationship between molecular structure and performance has been one of the most important topics for chemists in the study of basic theory.In 1947, Wiener first proposed two topological indices of molecules and used it to analyze the boiling point, Vaporization heat were studied.After that, there are different researchers to explore the relationship between the Wiener index and the molar refractive index, molar volume, standard entropy, density of alkane molecules.In 1975 Randic proposed a new topological index that is the branch index, Referred to as the R index. Mei equal has been associated with the standard formation enthalpy of alkanes, standard enthalpy of combustion, standard entropy and other 13 kinds of modern nature of the relationship between the index and R .Based on the Randic method, Kier and Hall put forward the molecular connectivity The concept of index and its calculation method.