拓扑理论在无机化学中的应用──Ⅰ 碱金属卤化物物理化学性质递变规律的研究

APPLICATION OF TOPOLOGICAL INDEX IN INORGANIC CHEMISTRY Ⅰ A STUDY ON THE PROGRESSIVE CHANGES OF PHYSICOCHEMICAL PROPERTIES OF ALKALI HALIDES

根据Ｒａｎｄｉｃ分子连通性拓扑理论，建立了一个新的键参数拓扑指数ＹＭ，并将它与碱金属卤化物的物理化学性质Ｐｉ相关联，相关系数良好，可表示为：Ｐｉ＝ＡｉＹＭ＋Ｂｉ．式中Ａｉ、Ｂｉ是与碱金属卤化物的类型、性质有关的常数．该式计算方便，精度高，物理意义明确。

On the basis of Randics topological theory of molecular connectivity, a new bondparameter, the toplogical index YM, is proposed. This paper obtains a lot of linear regression equations of the relationship between physicochemical property Pi of alkali halide and topological index YM:Pi=AiYM+BiWhere Ai and Bi are two constants depended on the compound type. These equations with high correlation coefficients can be used for the accurate description of the progressive changes of physicochemical properties of halogenides of alkali metals.