诱导效应描述符与胺、醇、醚类化合物电离能的关系  

The relationship between inductive effect descriptor and the ionization potential for amines,alcohols,ethers,thio-alcohols and thio-ethers

作　　者：姜赛红[1] 聂长明[1] 林达[2] 武亚新[1] 

机构地区：[1]南华大学化学化工学院,湖南衡阳421001 [2]南华大学城市建设学院,湖南衡阳421001

出　　处：《分子科学学报》2007年第6期410-415,共6页Journal of Molecular Science

基　　金：湖南省科技计划项目(06FJ4104);湖南省经委技术创新基金资助项目(湘经科[2005]283号)

摘　　要：提出了诱导效应均衡原理,在此基础上导出了一个新的诱导效应描述符,并给出了一套新的诱导效应参数(IEP).结合原子序数自相关拓扑指数0F和1F,研究了胺、醇、醚类化合物第一电离能(IP)的定量构效关系,用该式预测了32种胺、醇、醚类化合物的第一电离能,平均绝对误差仅为0.044 5 eV,预测值与实验值十分吻合,优于文献报道的方法.Inductive effect is one of the most important effects in organic chemistry. We propose here the principle of inductive effect equilibrium, with a new inductive effect descriptor and a new set of inductive effect parameter （IEP）. The QSPR/QSAR of the first ionization potentials （Ip） for amines, alcohols, ethers, thio-alcohols and thioethers is investigated with IEP and the autocorrelation topological index OF, 1F. The first ionization potentials of 32 compounds are estimated by the method and the mean absolute error is only 0.044 5 eV. The calculated values are well consistent with the experimental ones, and the results are superior to those of literatures.

关 键 词：电离能 自相关拓扑指数 诱导效应描述符 

分 类 号：O641[理学—物理化学]