基于割方法的一类n-维全苯类多环芳香烃PBAHs(n)的分子拓扑特征研究

Research on Topological Indices of n-Dimension Polycyclic Aromatic Hydrocarbons Based on Cut Methods

化合物分子的拓扑指标是一种分子图的数值不变量,也被称为分子结构描述符,它在理论化学中被用于量子结构性质关系(QSPR)与量子结构活性关系(QSAR)的设计。大型多环芳香烃(PAHs)是指由碳和氢原子所组成的苯类化合物。化学上,大型多环芳香烃包含至少两个苯环并以线性、簇、或角状排列的方式存在,而全苯类多环芳香烃(PBAHs)是一种特殊的多环芳香烃。本文利用化合物分子图中的Djoković-Winkler关系,构造相应的商图,采用割方法给出了一类n-维全苯类多环芳香烃(PBAHs(n))的十三种拓扑指标的具体表达式。

The topological index of compound molecule is a numerical invariant of a molecular graph, also known as molecular structure descriptor, which is used in theoretical chemistry for the design of quantum structural property relationship (QSPR) and quantum structure activity relationship (QSAR). Large polycyclic aromatic hydrocarbon (PAHs) is a compound composed of carbon and hy-drogen atoms. Chemically, large polycyclic aromatic hydrocarbons contain at least two benzene rings and exist in a linear, cluster, or angular arrangement, while the total benzene polycyclic aro-matic hydrocarbon (PBAHs(n)) is a special polycyclic aromatic hydrocarbon. In this paper, we give the explicit expressions of thirteen topological indices of n-dimensional total benzene polycyclic aromatic hydrocarbon (PBAHs(n)), based on the Djoković-Winkler of the molecular graphs and its corresponding quotient graphs.