摘要
根据分子拓扑学原理,用距离矩阵表征分子中原子的连接性,通过区分苯环碳原子与烷基碳原子性质的差异,探讨了烷基苯和烷基联苯的沸点与其分子结构之间的关系,提出一个既能合理表征烷基苯和烷基联苯的结构性能关系,又能根据分子结构信息预测沸点的定量关系式.对190种烷基苯和烷基联苯（C6～C42）的计算结果表明.烷基苯和烷基联苯的沸点预测值与实验值之间的一致性令人满意,平均绝对误差3.92K,平均相对误差0.77％。
An approach based on the molecular topology is used to study the relationship between the boiling points of alkyl benzenes, alkyl biphenyls and their molecular sturctures, and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the boiling points of alkyl benzenes and alkyl biphenyls. The results show that the predicted boiling points are in good agreement with the experimental data, and the mean relative deviation is 0.77% and absolute deviation is 3. 29K for 190 kinds of alkyl benzenes, alkyl biphenyls (C6-C42). Not only can the quantitative relation be predicted the boiling points of alkyl benzenes, alkyl biphenyls, but can help to understand the structrue-property relationship of matter.
出处
《韩山师范学院学报》
2001年第2期49-54,共6页
Journal of Hanshan Normal University
关键词
拓扑化学
分子结构
结构性能关系
拓扑指数
定量关系
滞点
烷基苯
烷基联苯
molecular structure
structure-property relationship
topological index
quantitative relation
boiling point
alkyl benzene
alkyl biphenyl
