摘要
基于分子键距矩阵和键联矩阵提出一种新的分子拓扑指数Y,计算43种烯烃的Y值并与其热力学函数及沸点相关联,结果表明,该拓扑指数具有很好的性质相关性和结构选择性。
A novel topological index called Y-index is developed based simultaneously on the bond distance and bond adjacent matrices for a molecular. The topological index Y is 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 43 alkenes. The results show that the Y-index is applicable to QSPR studies with good selection and high relation.
出处
《武汉科技学院学报》
2002年第1期20-22,共3页
Journal of Wuhan Institute of Science and Technology
关键词
定量结构-性质关系
分子拓扑指数
烯烃
热力学函数
QSPR study
topological molecular index Y
structural selectivity
thermodynamical functions of alkenes
