一种研究脂肪胺QSPR的拓扑方法

广西师范大学学报（自然科学版） ›› 2013, Vol. 31 ›› Issue (4): 93-97.

一种研究脂肪胺QSPR的拓扑方法

周长会, 吴启勋, 侯庆高

青海民族大学化学与生命科学学院,青海西宁810007

收稿日期:2013-03-21 出版日期:2013-12-20 发布日期:2018-11-26
通讯作者: 吴启勋(1942—)男,湖南长沙人,青海民族大学教授。E-mail:wqxh6397@163.com
基金资助:
国家自然科学基金资助项目(20772055);青海省高校研究生创新研究项目(QHGJ02012001)

Topologic Study on Aliphatic Amines QSPR

ZHOU Chang-hui, WU Qi-xun, HOU Qing-gao

College of Chemistry and Life Sciences,Qinghai University for Nationalities,Xining Qinghai 810007,China

Received:2013-03-21 Online:2013-12-20 Published:2018-11-26

摘要/Abstract

摘要： 根据距离矩阵和邻接矩阵的最大本征值,建立一种拓扑指数W(W=M×ln(λ₁×γ₁))。利用SPSS15.0将拓扑指数W与脂肪胺化合物分子的辛醇/水分配系数、摩尔折射及沸点进行非线性回归分析,得到了预测脂肪胺化合物分子辛醇/水分配系数、摩尔折射及沸点的非线性回归方程,相关系数达到良好以上级别,可以较好预测脂肪胺分子的辛醇/水分配系数、摩尔折射及沸点。由于考虑了影响分子结构与物性的较多因素,所建的拓扑指数可以用作物质定量结构性质关系(QSPR)的研究,兼并性较低,选择性较好,有一定实用价值。

关键词: 脂肪胺, 拓扑指数, 本征值, 非线性回归方程

Abstract: According to the largest eigenvalue of the distance matrix and adjacency matrix,a topological index W(W=M×ln(λ₁×γ₁)) is set up.Topological index W and the partition coefficient of aliphatic amines compounds octanol/water,molar refractivity and the boiling point has been adopted for non-linear regression analysis with SPSS15.0,and the nonlinear regression equation was found.Correlation coefficient reached a higher level,which can predict fatty amine molecules octanol/water partition coefficient,molar refraction and boiling point better.Considering more factors that affect the structure of molecular and physical properties,the topological index has low mergers,good selectivity,and can be used as the study on quantitative structure property relationships (QSPR) and many other fields.

Key words: aliphatic amines, topological index, eigenvalues, nonlinear regression equation

中图分类号:

O623.7

周长会, 吴启勋, 侯庆高. 一种研究脂肪胺QSPR的拓扑方法[J]. 广西师范大学学报（自然科学版）, 2013, 31(4): 93-97.

ZHOU Chang-hui, WU Qi-xun, HOU Qing-gao. Topologic Study on Aliphatic Amines QSPR[J]. Journal of Guangxi Normal University(Natural Science Edition), 2013, 31(4): 93-97.

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