摘要
以分子图的邻接矩阵为基础,利用原子i的平衡电负性对分子图的顶点进行着色,从改进分子连接性指数中的点价ivδ入手,构建新的拓扑指数0Tp和1Tp,并与119种饱和一元脂肪醇的沸点Tb进行关联,建立了QSPR模型.结果表明所建立的QSPR模型具有良好的稳定性和预测能力.
Based on the molecular map adjacency matrix and the characteristic of atom i,we introduced a new topological index 0Tp、1Tp by defining equilibrium electronegativity of atoms and coloring atoms in molecular graph with equilibrium electronegativity,which was done through improving the valence connection index δvi of atom i.And we also set up QSPR model between the boiling points of 119 fatty alcohols and 0Tp、1Tp.The results showed that the QSPR model had high internal stability and predictive ability.
出处
《南华大学学报（自然科学版）》
2010年第3期88-91,共4页
Journal of University of South China：Science and Technology
基金
湖南省教育厅科研基金资助项目(10C1180)
衡阳市科技局基金资助项目(2010KS32)
2009年第二批湖南省大学生研究性学习和创新性实验课题计划基金资助项目(湘教通(2009)154号-432)
关键词
拓扑指数
平衡电负性
脂肪醇
沸点
QSPR
topological index
equilibrium electronegativity
fatty alcohol
boiling point
QSPR
