摘要
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 。
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.
出处
《湖南大学学报（自然科学版）》
EI
CAS
CSCD
北大核心
2002年第3期71-75,共5页
Journal of Hunan University:Natural Sciences
关键词
定量构性关系
分子拓扑指数
结构选择性
烷烃
热力学函数
QSPR
Topological molecular index Y
Structural selectivity
Thermodynamical functions of alkanes
