一个新的拓扑指数用于复杂化合物热容的预测

本文首先通过对分子图的顶点和边着色得到染色分子图,借助于相对键长和点价来分别代替拓扑距离和顶点度并结合分子图的邻接和距离矩阵提出了一个用于表征含多重键,杂原子化合物的拓扑指数Xu。将该拓扑指数用于烷烃、不饱和链烃、芳烃及含硫化合物的热容的预测。得到了良好的结果,计算值与实验值相当一致。该指数可望在QSPR/QSAR研究中作为一个有用的分子参数而得到推广应用。

Estimation of the Heat Capacity of Complex Organic Compounds by a Novel Topological Index

A colored hydrogen-depleted graph was proposed to replace molecular graph so as to obtain oggd discrimination of the complex organic compounds by dyeing both the edges and vertices . Furthermore , the topological index Xu based on the adjacency matrix A and distance matrix D was derived and further adapted to the multiplybonds, heteroatom-cantoning compounds by using the related bond length to C-C bond instead of the adjacent topological distance and the valence i instead of the degree of vertex vi in this paper. The index was highly correlated with the heat capacity of alksanes, unsaturated hydrocarbons, aromatics and sulfur-containing compounds, etc. , and the calculated values were in good agreement with experimental data. The proposed Xu index promised to be a useful parameter in QSPR/QSAR research.