碳中心自由基电离能QSPR研究  

Research QSPR on Ionization Potential of C-Centered Radicals

作　　者：刘利[1] 曹晨忠[1] 

机构地区：[1]湖南科技大学化学化工系,湖南湘潭411201

出　　处：《湘潭师范学院学报（自然科学版）》2003年第3期45-51,共7页Journal of Xiangtan Normal University (Natural Science Edition)

基　　金：湖南省"十五"重点学科项目资助 (湘教通 [2 0 0 1] 179号 ) ;湖南省教育厅项目资助

摘　　要：对碳中心自由基R3C·的电离能提出以下模型方程进行定量关联。其中 ,XP(G)为自由基的均衡电负性 ,PEI是自由基中R基团或原子的极化效应指数 ,VNRP是价电子──非键电子排斥势 ,是自由基中R基团或原子的共轭效应 ,PX是基团变形势。It can be expressed by following QSPR equation for the ionization potential (IP) of C-center free radical R 3C·: IP= 1.3510+3.8185X P(G) -0.1430 PEI-0.3478VNRP -0.5533C + R-0.2293 PX Where XP(G) is the equalized electronegativity of free radical, PEI is the polarizability effect index of R groups or atoms in free radicals R3C·, VNRP is Valence electron - Nonbonding electron Repulsion Potential, C + R is conjugation effect of R groups or atoms in free radicals R3C·, PX is metamorphosis potential of group. The result shown there were good agreement between the ionization potential values estimated by above expression and the experimental values for the free radical.

关 键 词：碳自由基 电离能 极化效应指数 PEI 共轭效应 QSPR 中间体 

分 类 号：O613.71[理学—无机化学] O621.16[理学—化学]