摘要
通过对分子图的顶点和边着色得到染色分子图，并以相对键长和点价δｉ；分别代替拓扑距离及顶点度，结合邻接矩阵和距离矩阵提出了一个用于表征含多重键、杂原子化合物的拓扑指数Ｘｕ．研究了该拓扑指数与烷烃、烯烃、炔烃和芳烃临界参数的相关性，结果表明Ｘｕ指数与上述化合物理化性质均具有良好的相关性。肯定了本方法的合理性和有效性。
A colored hydrogen-depleted graph was proposed to replace a molecular graph so as to obtain good discrimination of the complex organic compounds by dyeing both the edges and the ventices. Furthermore. the topological index Xu based on the adjacency matrix A and distance matrix D was derived and further;adapted to the multiplybonds, heteroatom-containing compounds by using the related ratio of bond length to C-C bond length in place of the adjacent topological distance and the valence δi in place of the degree of vertex v1. The index was highly correlated with critical parameter of alkanes, alkenes, alkynes and arenes.
关键词
图论
拓扑指数
烃类化合物
临界参数
QSPR
graph theory, topological indices
hydrocarbon
critical parameter
QSPR
