定量构性关系研究——利用新分子拓扑指数预测烷烃热力学函数

基于分子的键距矩阵和键联矩阵提出一种新的分子拓扑指数Y.利用 Y计算了烷烃 ( 2～ 2 0个碳原子共 97个分子 )的 5种热力学性质 .结果表明 ,它比现有的拓扑指数具有更好的结构选择性和性质相关性

Studies on Quantitative Structure-Property Relationships (QSPR)——A Novel Topological Molecular Index Y Used for Thermodynamical Functions of Alkanes

A novel topological index called Y-index was developed based simultaneously on the bond distance and bond adjacent matrices for a molecular. The topological index Y was of good resolution and high recognition for various molecular structures and of good relationship with the physical properties and thermodynamical function, such as combustion heat, formation heat, boiling points, of 97 alkanes (2~20 c atoms). The results show that the Y-index was applicable to QSPR studies with good selection and high relation.