摘要
首先通过对分子图的顶点和边同时着色得到染色分子图 .借助于相对键长和点价δi 来分别代替拓扑距离以及顶点度vi,并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、环烷烃、醇、酮和酯的气相色谱保留指数相关性 ,结果表明Xu指数与上述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 ,该指数可望在定量结构 -性质 /活性关系 (QSPR/QSAR)研究中作为一个有用的分子参数而获得广泛应用 .
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 vertices.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 δ i in place of the degree of vertex v i.The index was highly correlated with the gas chromatography retention index of alkanes and cyclanes and alcohols and ketones and esters ,and promised to be a useful parameter in the QSPR/QSAR research.
