对位二取代苯电离能中取代基效应的研究  

Substituent effect on the ionization potentials of para-disubstituted benzenes

作　　者：陈冠凡[1,2,3] 曹晨忠[1,2,3] 盛斌[1] 朱韵[1] 

机构地区：[1]湖南科技大学化学化工学院,湖南湘潭411201 [2]理论化学与分子模拟教育部重点实验室,湖南湘潭411201 [3]分子构效关系湖南省高校重点实验室,湖南湘潭411201

出　　处：《计算机与应用化学》2011年第11期1381-1386,共6页Computers and Applied Chemistry

基　　金：Supported by the National Natural Science Foundation ofChina(No.21072053);the Scientific Research Fund of Hunan ProvincialEducation Department(10K025);the Open Project Program of KeyLaboratory of Theoretical Chemistry and Molecular Simulation of Ministryof Education,Hunan University of Science and Technology(LKF 1004)~~

摘　　要：本文以取代基电子效应加和项（∑σ_p）,取代基相互作用项（△σ~2）和分子权重平均极化效应指数（WAPEI）为参数研究1,4-二取代苯电离能中取代基效应规律,成功得到111个1,4-二取代苯电离能的相关方程,其相关系数为0.9631,标准偏差仅为0.21eV。该方法为芳香化合物电离能的研究提供了一种新的思路。In this paper,the substituent effect on the ionization potentials（IPs） of para-disubstituted benzenes（XPhY） was studied.The initial and the final states of titled compounds which determine IP,were described with the additive item of the electronic effect of X and Y（Σσ_p）,the interaction item of X and Y（△σ~2）,and the molecular weighted average polarizability effect index（WAPEI）,and those descriptors were put into one model to correlate the IP of 111 samples of para-disubstituted benzenes,with correlation coefficient 0.9631 and standard error 0.21 eV.The present method provides a new nonquantum avenue to compute the IP of aromatic systems.

关 键 词：电离能 取代基效应 分子权重平均极化效应指数(WAPEI) 对位二取代苯 

分 类 号：Q71[生物学—分子生物学] TQ015.9[化学工程]