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首页> 外文期刊>Bulletin of the Korean Chemical Society >Highly Correlating Distance/Connectivity-Based Topological Indices.1:QSPR Studies of Alkanes
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Highly Correlating Distance/Connectivity-Based Topological Indices.1:QSPR Studies of Alkanes

机译：高度相关的基于距离/连通性的拓扑指标。1：烷烃的QSPR研究

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摘要

Some new topological indices based on the distance matrix and Randic connectivity(as graph invariants)are proposed.The calculation of these indices is simple and they have good discriminating ability toward alkanes.Incorporating the number of carbon atoms to one of the calculated indices gives a highly correlating topological index(Sh index)which found to correlate with selected physicochemical properties of wide range of alkanes,specially,their boiling points.Most of the investigated properties are well modeled(with r~2>0.99)by the Sh index.Meanwhile,the resulting regressions were compared with the results based on the well-established Randic and newly reported Xu indices and,in most cases,better results were obtained by the Sh index.Moreover,multiple linear regression analysis of the alkane properties via calculated indices gives highly correlating models with low standard errors.
机译：提出了一些基于距离矩阵和Randic连通性（作为图不变性）的新拓扑指数，这些指数的计算简单且对烷烃具有良好的区分能力，将碳原子数结合到其中一个计算出的指数中发现高度相关的拓扑指数（Sh指数）与广泛的烷烃的选定理化性质（尤其是其沸点）相关。大多数研究的性质均通过Sh指数很好地建模（r〜2> 0.99）。然后，将所得的回归值与基于公认的Randic和新报告的Xu指数的结果进行比较，并且在大多数情况下，通过Sh指数可获得更好的结果。此外，通过计算得出的指数对烷烃性质进行了多次线性回归分析，得出具有低标准误差的高度相关模型。

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