有机化合物QSPR的分子拓扑指数研究——饱和链烃化合物物理化学性质的研究

Study on Molecular Topological Index of Organic Compound QSPR--Physical and Chemical Study of Saturated Chain Hydrocarbon

在分子图的邻接矩阵和距离矩阵的基础上 ,提出了距离倒数矩阵的概念 ,并据此建立了一个新的拓扑指数 MC。将其用于研究饱和链烃的 QSPR中 ,获得了比较满意的结果。与其他拓扑指数相比 ,该指数具有明确的物理意义、良好的结构相关性和选择性 ,并且计算简单。

The concept of a distance derivative matrix is put forward based on the adjacency matrix and distance matrix of molecular graph According to it a new topological index M c  is established, which is applied to study QSPR in saturated hydrocarbon with a satisfied result Compared with other topological index, M c  is of obvious physical significance with excellent structural coherence and selectivity The method is simple for calculation