摘要
系统研究了核磁共振碳谱及其化学位移规律性．提出了一种新的分子图论参数：分子距离一边数矢量（λ或MDE矢量），并发现它与烷烃的12CNMR有良好的相关性。
Systematic studies were made on 13C NMR and its regularity of chemical shift sum (CSS). In this paper, a set of novel molecular graph - theoretical parameters, called the distance - edge vector (lambt,λ) was developed and found to be excellent correlated with 13C NMR CSS of alkanes as CSS = -24.2937 + 32.1835λ1 + 24.8344λ2 + 24.4614λ3 + 25.9988λ4 + 15.2348λ5+0.4016λ6 + 23.8872-λt + 38.9112λ8 + 78.3879λ9 + 146.0000λ10 which gave good results.
出处
《波谱学杂志》
CAS
CSCD
北大核心
1997年第3期245-251,共7页
Chinese Journal of Magnetic Resonance
基金
国家教委与自然科学基金
机械部跨世纪学科学术带头人专项基金
日本文部省与科振会资助
关键词
核磁共振
碳谱
化学位移
距边矢量
烷烃
CSS
^(13)C NMR Spectrometry, Chemical shift sum (CSS)
Novel molecular distance-edge vector(λ)
Molecular modelling
Alkanes
QSPR study
