波谱学杂志2000，Vol.17Issue(6)：469-474,6.
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(13C NMR)化学位移和CSS规律
APPROACH TO CHEMICAL SHIFT SUM OF 13C NMR SPECTROSCOPY IN ALKANES BASED ON A NOVEL MOLECULAR GRAPH THEORETICAL INDEX M
摘要
Abstract
Systematic studies were made on carbon-13 nuclear magnetic resonance (13C 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 13C NMR CSS of alkanes with good results through cross validation (CV) of the leave-one-out (LOO) procedure:CSS=14.329M-21.089; n=65,R=0.991,SD=7.684,F=3648.021,U=215381.656,Q=3719.563; CV:R=0.990, R2(01)=0.981, SD(01)=8.086, F(01)=3288.113, U(01)=214982.172, Q(01)=4119.042.关键词
定量构谱关系QSAR/QSPR/图论指数M/路径长度p1/13C NMR/化学位移/烷烃Key words
Carbon-13 Nuclear Magnetic Resonance Spectrometry/Chemical Shift Sum/Novel M-index/Structural parameterization/Alkanes分类
数理科学引用本文复制引用
谌其亭,余般梅,袁晓燕,张梦军,李志良..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(13C NMR)化学位移和CSS规律[J].波谱学杂志,2000,17(6):469-474,6.基金项目
霍英东基金、国家春晖计划项目教育部启动基金及国家教委与机械部跨世纪学术带头人专项基金资助课题 （）
