氟代烷烃沸点与分子结构关系的拓扑化学研究

用拓扑方法探讨了氟代烷烃的沸点与其分子结构的关系,提出一个结构基础的定量关系。计算结果表明,沸点计算值与实验值的一致性令人满意,平均误差0.232％。应用这一定量关系,不仅能够预测氟代烷烃的沸点,而且可以合理表征氟代烷烃结构与性能之间的关系,同时有助于揭示物质结构与性能关系之间的奥秘。

Studies on the Relationship Between Boiling Points of Fluoroalkanesand Its Molecular Structure-by Using Topology

An approach based on the molecular topology is used to study therelationship between the boiling points of fluoroalkanes and itsmolecular structure, and a quantitative relation is developed whichcan be used to characterize the structure- property relationship and topredict the boiling points of fluoroalkanes. The results calculatedshow that the predicted valuse of boiling points are close to theexperimental data, and the mean relative deviation is 0. 232%. Not onlycan the quantitative relation developed in this paper predict rtheboiling points of fluoroalkanes but can help to discover the secretamong the structure-property relationship of matter.