摘要
根据分子拓扑学原理,用染色因子标识原子性质的差异,发展了一种适用于含杂原子分子体系结构性能关系研究的新方法。据此探讨了硫醇和硫醚的沸点与分子结构之间的关系,提出一个既能合理表征结构性能关系、又能预测沸点的定量关系式。
Based on the chemical topology,a new method is developed which can be used to study the structure- property relationship of molecules containing heteroatoms. In this paper distance matrix us used to describle molecular structure and dyeing factors are proposed to distinguish the difference among the atoms in molecules,The method is used to study the relationship between boiling point and molecular structure of mercaptan and thioether, and a quantitative relation is proposed that can be used to characterize the structure - property relationship and to predict the boiling point. The calculated results show that the predicted boiling points are in good agreement with the experimental data, and the mean relative deviation is 0. 240% . Not only can the quantitative relation predict the boiling points of mercaptan and thioether, but can help to understand the structure- property relationship of matter.
出处
《有机化学》
SCIE
CAS
CSCD
北大核心
1997年第3期230-233,共4页
Chinese Journal of Organic Chemistry
关键词
沸点
硫醇
硫醚
分子结构
拓扑化学
structure-property relationship, topological index, quantitative relation, boiling point, mercaptan, thioether
