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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。
Since the molecular adjacency matrix can well characterize the structure of the molecule, taking the first ionization energy measured by different molecular fragments in polychlorinated dibenzofura as the main element, the topological adjacency matrix of the molecule is constructed, and the characteristic root is obtained by referring to Molecular Orbital (MO) concept. Two or more eigenvectors were designated as frontier orbital HOMO. The multiple linear regression method was used to determine the chromatographic retention index of polychlorinated dibenzofurans in three different stationary phases using matrix eigenvalue HOMO and molecular volume as parameters. (RI) and relative retention time (RRT), the correlation coefficients are above 0.968. The good correlation of the obtained equations shows that the method is reasonable and effective.