基于分子结构矩阵的二烯烃顺反异构体的QSRR研究  

A QSRR Study of the Cis-trans Isomerism of Dienes Based on Molecular Structure Matrixes

作　　者：刘新华[1] 张景晓[2] 

机构地区：[1]德州学院化学化工学院,山东德州253023 [2]德州学院数学科学学院,山东德州253023

出　　处：《五邑大学学报（自然科学版）》2016年第2期14-19,共6页Journal of Wuyi University(Natural Science Edition)

摘　　要：为有效区分二烯烃的顺反异构现象,用分子拓扑图的距离矩阵和邻接矩阵建立了二烯烃顺反异构体的分子结构矩阵,将分子结构矩阵行、列向量的1?范数i?、j?作为分子的结构信息指数用于二烯烃顺反异构体结构物性规律的研究,建立了定量结构-色谱保留关系(QSRR)的数学模型.用92种二烯烃顺反异构体色谱保留指数的实验值做线性回归分析,其复相关系数为0.992;用该模型预测的色谱保留指数与实验值吻合良好.留一法(LOO)交互验证和随机抽样预测结果表明,本文模型具有良好的稳定性和较强的预测能力;同时,本文所建模型参数的物理意义较明确,计算容易,方法可靠实用,易于推广.In order to effectively distinguish cis-trans isomerism of dienes, a molecular structure matrix of the cis-trans isomerism of dienes was constructed by reference to the theory of distance matrix and adjacency matrix topology. The matrix of the molecular structure and the structure information indexes of the 1-norm of row vectors λ1 and μ1 were used to study the physical properties of the cis-trans isomerism and a quantitative structure-retention relationship mathematical model was constructed using the regression method. A linear regression analysis was done using the experimental results of the chromatographic retention indexes of 92 kinds of cis-trans isomerism compounds, and the correlation coefficient was 0.992. The chromatographic retention indices predicted by the model were in good agreement with the experimental results. The leave-one-out （LO0） cross validation and random sampling prediction results showed that the model in this paper had good stability and strong predictive ability; also, the physical meaning of the parameters of the model built in this paper was clear and easy to calculate. The method is practical and reliable, and easy to be popularized.

关 键 词：分子结构矩阵 二烯烃 顺反异构体 定量结构-色谱保留关系 色谱保留指数 

分 类 号：O641[理学—物理化学]