正烷基环戊烷结构与熔点关系的拓扑化学研究

STUDIES ON THE RELATIONSHIP BETWEEN MELTING POINTS OF NORMAL ALKYL CYCLOPENTANE AND ITS MOLECULAR STRUCTURE BY USING THE TOPOLOGY

借助于分子拓扑学探讨了正烷基环戊烷的熔点与分子结构的关系，提出一个结构基础明确的定量关系、对甲基环戊烷到正三十六烷基环戊烷的计算结果表明，熔点计算值都很接近实验值，平均误差仅０．１１１％。应用这一定量关系，不仅能够合理表征正烷基环戊烷结构与熔点的关系，而且有助于揭示物质结构与性能关系之间的奥秘。

An approach based on the molecular topology was used to study the rela-tionship between melting points of normal alkyl cyclopentanes and its molecular structurefor the first time in this paper, and a quantitative relation was developed which can be usedto predict the melting points and to characterize the structure-property relationship ofnormal alkyl cyclopentanes.The results calculated showed that the predicted values of melt-ing points agreed with the expeimental values satisfactorily, and the mean relative deviationwas only 0 .111%,among them the maximium was0.33%.Not only can the quantitative re-lation predict the melting points of normal alkyl cyclopentanes but can help to discover thesecred among the structure-property relationship of matter.