摘要
根据拓扑学原理,运用图论方法,基于分子距离矩阵和邻接矩阵提出一种新的分子拓扑指数YH,计算43种烯烃的YH值并与其热力学函数及沸点相关联,结果表明,具有良好的性质相关性和结构选择性.
A novel topological index called Y-index is developed based simultameously 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,shch as combustion heat,form ation 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
《青海师专学报》
2003年第6期95-97,共3页
Journal of Qinghai Junior Teachers' College
关键词
烯烃热力学
拓扑指数
图论
定量结构-性质关系
结构选择性
QSPR study:topological molecular indexYH
structural selectivity
thermodynamical functions of alkenes
