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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 .
Firstly, the molecular structure of the molecule is obtained by simultaneously coloring the vertex and the edge of the molecule. By means of the relative bond length and the valence δi, instead of the topological distance and the vertex degree vi respectively, The topological index Xu of the heteroatom compounds and the topological index of the heteroatom compounds were studied. The correlation between the topological index and the gas chromatographic retention indices of alkanes, cycloalkanes, alcohols, ketones and esters was studied. The results showed that the Xu index had a good correlation with the above physicochemical properties. The rationality and validity of this method is expected to be widely used as a useful molecular parameter in the QSPR / QSAR study.