摘要
基于分子拓扑图的边,即非氢原子间的化学键,提出键参数ti,并在ti的基础上定义分子键连接性指数F。F对有机化合物具有良好的结构选择性,而且与链烷烃、脂肪醇的沸点都具有良好的线性关系,使用该模型对85个链烷烃和37个脂肪醇的沸点的估算结果接近实验值,且计算简便,物理意义明确。
On the basis of the edge of the topologieal figure , namely the chemistry bonds between the non-hydrogen atoms, the bend parameter ti is given, and based on it, the molecular bond connectivity index F is defined. F has a good structural selectivity for the organic compounds and high correlation with the boiling points of aliphatic alkanes and alcohol . The predicted results show the similarity with the experimental values of their boiling points by the model . The method is easy to compute and clear in physical meaning.
出处
《南京理工大学学报》
EI
CAS
CSCD
北大核心
2005年第5期594-597,共4页
Journal of Nanjing University of Science and Technology
基金
徐州市科技情报研究计划项目(20058217)
2005徐州教育学院院长基金研究项目(200506hx02)
关键词
键参数
分子键连接性指数
链烷烃
脂肪醇
bond parameters
molecular connectivity index
aliphatic alkanes
alcohol
