分子的结构矩阵及其与物性的相关性研究

继分子拓扑图的距离矩阵、邻接矩阵之后,创建了分子的结构矩阵。借助于分子的结构矩阵建立了预测化合物性质的数学模型,并预测了醇类化合物、手性有机酸的色谱保留指数以及氯代苯的辛醇/水分配系数。研究表明,分子结构矩阵既适合于链状化合物性质的预测,也适合于某些母体为单环和手性化合物性质的预测,与分子的距离矩阵和邻接矩阵相比具有较高的结构选择性。

Molecular structure matrix and study of the quantitative relationship between the matrix and molecular physicochemical properties

The molecular structure matrix was founded after the distance matrix and adjacency matrix.The mathematical model which can forecast the physicochemical properties of compounds was set up using the molecular structure matrix,then the chromatographic retention index of some compounds(alcohols and chiral organic acids) and octanol/water partition coefficients of chlorobenzenes were predicted using the mathematical model.The predicted results show that the molecular structure matrix can predict the physicochemical properties of some different compounds(such as chain-like,cylic,and chiral),the molecular structure matrix is better in structure selectivity than the distance matrix and adjacency matrix.