一种新的拓扑指数用于饱和链烃类化合物的相关性的研究

A new topology to study correlation of alkanes

从邻接矩阵和距离矩阵,维纳指数(W),分子的路径数(Pn)或1阶分子连接性指数(1X)的最优子集出发,结合矩阵的运算方法,定义了一个新的拓扑指数Zx来研究饱和链烷烃的沸点(Tb),标准生成焓(△fH0m),标准生成熵(S0m),标准吉布斯自由能(△fG0m),具有良好的性质相关性,相关系数(r)均大于0.99.

Based on the distance matrix A,adjacency matrix D and Wiener index,a new pologica is developed to be used to study correlation of alkanes on pysical and chemical properties,such as Tb/(K) △fH0m,S0m,△fG0m.It is concluded that the index bears good structural selectivity and correlation.The parameter of alanols is over 0.99.