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.
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
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
molecular structure, structure-property relationship, topological index, quantitative relation, refractive index, alkyl naphthalene
