烷基萘的折光指数与其分子结构之间定量关系的拓扑化学研究  

Studies on the Relationship between Refractive indexes of Alkyl Naphthalenes and Their Molecular Structures by Using Molecular Topology

作　　者：王克强 

出　　处：《韩山师范学院学报》1999年第2期79-82,共4页Journal of Hanshan Normal University

摘　　要：根据分子拓扑学原理,用距离矩阵表征分子中碳原子之间的连接性,探讨了烷基萘的折光指数与其分子结构之间的关系,提出一个既能合理表征烷基萘的结构性能关系、又能预测折光指数的定量关系式。对60种烷基萘(C_(10)～C_(22))的计算结果表明,烷基萘折光指数的预测值与实验值之间的一致性令人满意,平均绝对误差0.0043,平均相对误差0.27％。An approach based on the molecular topology is used to study the relationship between the refractive indexes of alkyl naphthalenes and their molecular structures, and a quantitative relation is developed which can be used to characterize the structure-property relationship and to predict the refractive indexes of alkyl naphthalenes. The results show that the predicted refractive indexes are in good agreeement with the experimental data, and the mean relative deviation is 0. 27% and absolute deviation is 0. 0043 for 60 kinds of alkyl naphthalenes,but can help to understand the structure-property relationship of matter.

关 键 词：烷基萘 折光指数 定量关系 拓扑化学 分子结构 结构性能关系 拓扑指数 分子拓扑学 

分 类 号：O625.151[理学—有机化学] O621.2[理学—化学]