螺烯化合物邻接矩阵特征根与电离能的关系  

Relationship between the ionization energy and eigenvalue of adjacent matrix for helicene

作　　者：曾荣今[1] 曹晨忠[1] 仇明华[1] 

机构地区：[1]湖南科技大学化学化工学院,湖南湘潭411201

出　　处：《湖南科技大学学报（自然科学版）》2005年第1期75-78,共4页Journal of Hunan University of Science And Technology：Natural Science Edition

基　　金：湖南省自然科学基金资助项目(编号:03JJY3021);湖南省"十五"重点学科资助项目(编号:湘教通[2001]179号)

摘　　要：考虑分子图顶点的性质,用分子拓扑学方法构建螺烯化合物新的邻接矩阵.研究发现新的邻接矩阵特征根与螺烯化合物的电离能有良好的相关性:Ipi(eV)=4.514+2.952OMOi,R=0.9897,s=0.154,n=129.用该方法计算共轭多环芳烃分子轨道能级,简便、无需占用大量机时.图1,表4,参11.In this paper,a kind of new adjacent matrix was constructed taking the relative energy of vetex as diagonal elements,for the helicene molecule.The research result shows that there is a good correlation between the eigenvalue of the matrix and the ionization potential for the helicene compounds:Ip i(eV)=4.514+(2.952)OMO i,R=0.989 7,s=(0.154,)n=129.The calculation method reported in this paper is convenient and consumes few of computing time.1fig.,4tAbs.,11refs.

关 键 词：螺烯化合物 邻接矩阵 特征根 电离能 分子拓扑学 

分 类 号：O625[理学—有机化学] O621.13[理学—化学]