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，通过区别分子中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密度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密度的定量关系式对１７６ 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密度预测值与实验值之间的一致性令人满意，平均绝对误差０ ．００４ ０（ ｍｇ·ｍ － ３） ，平均相对误差０５２ ％
n approach based on the molecular topology was used to study the relationship between the densities of alkyl benzenes,alkyl biphenyls and their molecular structures,and a quantitative relation was developed which can be used to characterize the structure-property relationship and to predict the densities of alkyl benzenes and alkyl biphenyls.The results showed that the predicted densities were in good agreement with the experimental data,and the mean relative deviation was 0.52% and absolute deviation was 0.004 0(mg·m -3 ) for 176 kinds of alkyl benzenes,alkyl biphenyls(C 6～C 42 ).Not only can the quantitative relation predicted the densities of alky benzenes,alkyl biphenyls,but can help to understand the structure-property relationship of matter.
出处
《吉林化工学院学报》
CAS
1999年第3期20-24,共5页
Journal of Jilin Institute of Chemical Technology
关键词
分子结构
定量关系
密度
烷基苯
烷基联苯
Key words:molecular structure
structure-property relationship
topological index
quantitative relation
density
alkyl benzene
alkylbiphenyl
