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基于分子距离与邻接矩阵提出了一种新颖表征有机物结构特征的分子拓扑指数Y。对饱和烷烃(n≤9,共74个分子)的计算结果及其与物性相关研究表明,与现有某些拓扑指数比较具有良好的结构选择性(简并度较小)和QSPR规律性。
Based on the molecular distance and the adjacency matrix, a novel molecular topological index Y, which characterizes the structure of organic compounds, is proposed. The calculation results of saturated alkanes (n≤9, 74 molecules in total) and their correlation with physical properties show that they have good structural selectivity (less degeneracy) and QSPR regularity compared with some existing topological indices.