基于新的整数型分子图论指数M系统探索烷烃核磁共振碳谱 ( ^(13)CNMR)化学位移和CSS规律(英文)  

APPROACH TO CHEMICAL SHIFT SUM OF ^(13)C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M

作　　者：谌其亭[1] 余般梅[1] 袁晓燕[2] 张梦军[1] 李志良[1] 

机构地区：[1]重庆大学环境与化学化工学院 [2]长沙大学物理与化学系,长沙410003

出　　处：《波谱学杂志》2000年第6期469-474,共6页Chinese Journal of Magnetic Resonance

基　　金：霍英东基金;国家春晖计划项目教育部启动基金;国家教委与机械部跨世纪学术带头人专项基金资助课题

摘　　要：系统研究了核磁共振碳谱与化学位移和规律 ,以及拓扑图论方法在定量结构波谱关系 (QSSR)中的应用 .本文基于路径长度矢量 p=p1 ,p2 ,p3,… ,pm)组合研究提出了一种新的整数型拓扑图论指数M =( p1 +p2 ) +( p1 -p3) ,并发现它与烷烃13CNMR化学位移和有良好线性相关性 :回归方程及其统计参数为CSS =+1 4.32 9 M -2 1 .0 89;n=65,R =0 .991 ,SD =7.684 ,F =3648.0 2 1 ,U =2 1 5381 .656,Q =371 9.563;交互校验CV结果为 :R =0 .990 ,R2 ( 0 1 ) =0 .981 ,SD( 0 1 ) =8.0 86,F( 0 1 ) =32 88.1 1 3,U( 0 1 ) =2 1 4982 .1 72 ,Q( 0 1 ) =4 1 1 9.0 4 2 .Systematic studies were made on carbon-13 nuclear magnetic resonance ( 13 C NMR) and its regularity of chemical shift sum (CSS). In this paper, a novel integer molecular graph theoretical invariant, called M index, was developed and found to be excellently correlated with 13 C NMR CSS of alkanes with good results through cross validation (CV) of the leave one out (LOO) procedure:CSS=14.329* M-21.089; n=65,R=0.991,SD=7.684,F=3648.021, U=215381.656, Q=3719.563; CV:R=0.990, R\+2(01)=0.981, SD(01)=8.086, F(01)=3288.113, U(01) =214982.172, Q(01)=4119.042.

关 键 词：图论指数M NMR 化学位移 烷烃 

分 类 号：O623.11[理学—有机化学] O482.532[理学—化学]