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应用拓扑指数的方法来研究化学物质的结构与性能之间的关系越来越受到人们的关注。简要介绍了一种自相关拓扑指数的基本原理及计算方法 ,提出了预测烷烃辛烷值的方法。应用该方法对烷烃的自相关拓扑指数与它对应的马达法辛烷值MON进行了关联 ,获得了良好的线性关系式。该结果有助于理解烷烃的结构与抗爆性能的关系。
The application of topological index method to study the relationship between structure and properties of chemical substances has drawn more and more attention. A brief introduction to the basic principle and calculation method of the autocorrelation topological index is given, and a method for predicting the octane number of alkanes is proposed. Using this method, the correlation index of paraffins’ autocorrelation index and its corresponding motor octane number MON were correlated, and a good linear relationship was obtained. This result helps to understand the relationship between alkane structure and antiknock performance.