摘要
根据分子中原子的特性和连接性 ,提出一种新的结构信息连接性指数 mE ,其中1E对烷烃和环烷烃异构体有较强的区分能力 .该法用于研究饱和链烷烃类和环烷烃类化合物的沸点 ,获得较满意结果 .与其他已有的拓扑指数比较 ,该指数结构选择性和相关性好 .对链烷烃和环烷烃沸点的实验与计算平均误差为 1 1 4% .
Based on characteristics and connectivity of the atoms in molecules,a novel molecular structure information connectivity index^mE was derived in this paper. Values of^1E are very easy to be calculated and are quite different for alkanes and cycloalkanes,which can be used to predict their respective boiling points. It was concluded that this index possesses excellent structure (selectivity) and correlativity compared with other indices. The results obtained showed that the calculated boiling points of cycloalkanes were in good agreement with the experimental data,with an average error of 1.14%.
出处
《深圳大学学报（理工版）》
EI
CAS
2003年第1期77-84,共8页
Journal of Shenzhen University(Science and Engineering)
基金
江苏省高校自然科学基金资助项目 (0 2KJB1 50 0 0 8)
