基于烯烃顺反异构体结构矩阵的QSPR分析

doi:10.6040/j.issn.1671-9352.0.2014.100

山东大学学报（理学版） ›› 2014, Vol. 49 ›› Issue (07): 23-27.doi: 10.6040/j.issn.1671-9352.0.2014.100

基于烯烃顺反异构体结构矩阵的QSPR分析

刘新华, 朱宝勇

德州学院化学化工学院, 山东德州 253023

收稿日期:2014-03-17 出版日期:2014-07-20 发布日期:2014-09-15
作者简介:刘新华（1956- ）女，教授，研究方向为结构与物性的关系和精细化工.E-mail：liu_xinhua2004@163.com
基金资助:
山东省教育基金资助项目（J11LB56）

QSPR analysis on the cis-trans isomerism of alkenes based on molecular structure matrix

LIU Xin-hua, ZHU Bao-yong

School of Chemistry and Chemical Engineering, Dezhou University, Dezhou 253023, Shandong, China

Received:2014-03-17 Online:2014-07-20 Published:2014-09-15

摘要/Abstract

摘要： 借鉴分子拓扑图的距离矩阵和邻接矩阵，建立烯烃顺反异构体的结构矩阵。以分子结构矩阵的行列向量的范数为参数建立数学模型，对烯烃顺反异构体的色谱保留指数、沸点、密度、折光指数以及摩尔折光率进行预测，预测结果优于文献值。烯烃顺反异构体的结构矩阵可有效地区分顺式结构和反式结构，且有较明确的物理意义。LOO方法交叉验证和随机抽样预测结果表明，该模型具有良好的稳定性和较强的预测能力。开辟了烯烃顺反异构体QSPR研究的新思路和新方法。

关键词: 烯烃, 顺反异构体, QSPR, 结构矩阵, 理化性质

Abstract: The structure matrix of the cis-trans isomerism of alkenes was constructed by reference to the theory of distance matrix and adjacency matrix, the mathematical model was constructed based on norm of row vector and column vector of the molecular structure matrixes,and then chromatographic retention index,boiling point,density, refractive index and molar refractive index of the cis-trans isomerism of alkenes were predicted using the mathematical model. The prediction results are better than other literature. The structure matrix can effectively distinguish between the cis-and the trans-form of alkenes, and has clear physical meaning. The model was tested by LOO cross validation and random sampling prediction, the results show that the model has good stability and strong prediction ability. This paper provides a new idea and new method for QSPR study of the cis-trans isomerism of alkenes.

Key words: physical and chemical property, QSPR, structure matrix, alkene, cis-trans isomerism

中图分类号:

O641

刘新华, 朱宝勇. 基于烯烃顺反异构体结构矩阵的QSPR分析[J]. 山东大学学报（理学版）, 2014, 49(07): 23-27.

LIU Xin-hua, ZHU Bao-yong. QSPR analysis on the cis-trans isomerism of alkenes based on molecular structure matrix[J]. JOURNAL OF SHANDONG UNIVERSITY(NATURAL SCIENCE), 2014, 49(07): 23-27.

参考文献

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基于烯烃顺反异构体结构矩阵的QSPR分析

QSPR analysis on the cis-trans isomerism of alkenes based on molecular structure matrix

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