有机物气相色谱保留指数的QSPR研究

首先通过对分子图的顶点和边同时着色得到染色分子图.借助于相对键长和点价δ_i 来分别代替拓扑距离以及顶点度v_i ,并结合邻接矩阵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,研究了该拓扑指数与烷烃、环烷烃、醇、酮和酯的气相色谱保留指数相关性, 结果表明 Xu 指数与上述理化性质均具有良好的相关性,肯定了本方法的合理性和有效性,该指数可望在定量结构- 性质/ 活性关系( QSPR / QSAR)研究中作为一个有用的分子参数而获得广泛应用.

QSPR Study on Gas Chromatography Retention Index of Organic Compounds

A colored hydrogen- depleted graph was proposed to replace a molecular graph so as to obtain good discrimination of the complex organic compounds by dyeing both the edges and the 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-containing compounds by using the related ratio of bond length to C-C bond length in place of the adjacent topological distance and the valence δ_i  in place of the degree of vertex v_i. The index was highly correlated with the gas chromatography retention index of alkanes and cyclanes and alcohols and ketones and esters , and promised to be a useful parameter in the QSPR/ QSAR research.