多氯代二苯并呋喃QSRR的拓扑量子方法研究

由于分子邻接矩阵能很好地表征分子的结构,以多氯代二苯并呋喃中不同的分子碎片实测的第一电离能为主元,构建分子的拓扑邻接矩阵,解得其特征根,参照分子轨道(MO)的概念。指定其中2个特征根为分子轨道的前线轨道HOMO,运用多元线性回归法,将矩阵特征根HOMO和分子体积作为参数,对多氯代二苯并呋喃在三种不同固定相中的色谱保留指数(RI)和相对保留时间(RRT)作相关分析,其相关系数都在0．968以上。所得方程的良好相关性,说明该方法合理、有效。

Quantitative structure-retention relationship (QSRR) studies of polychlorinated dibenzofurans with topological quantum method

The molecular structure of Polychlorinated dibenzofurans(PCDFs)can be expressed with molecular adjacent matrix well. The molecular adjacent matrix of PCDFs was constructed by taking the the first ionization potentials(Ip)of its pieces as diagonal ele- ments of the matrix,and then the eigenvalues were obtained by solving the matrix.Based on the concept of Molecular Orbital(MO), two of these eigenvalues were appointed as frontier molecular orbitals,HOMO and LUMO.Take the HOMO and the molecular volume of PCDFs as parameters,the correlations between the two parameters and the RI or RTT.Were carried out,and four correlations ex- pressions were obtained.The results showed that the correlations coefficient(r)of four expressions are more than 0.968,which con- firmed that the presented method is reasonable and available.