摘要
系统研究了核磁共振碳谱及其化学位移规律性。并提出了一种新的分子图论参数：原子距离－边数矢量（μ矢量），并发现它与烷烃的１３－ＣＮＭＲ有良好的相关性。
Systematic studies were made on carbon-13 nuclear magnetic resonance (C-13 NMR) and its regularity of chemical shifts (cs). In this paper, a set of novel molecular graph-theoretical parameterrs, called the atomic distance-edge vector (ADE ,μ) was developed and found to excellently correlate C-13 NMR cs of alkanes: cs=-27.6861-23.1320μ 1 -10.2611μ 2 +1.0348μ 3 +15.2530μ 4 -9.1788μ 5 +1.5460μ 6 +11.4163μ 7 +19.8229μ 8 -3.3125μ 9 +4.4347μ 10 +10.6838μ 11 +16.8878μ 12 +0.0429μ 13 +2.2169μ 14 +4.0110μ 15 +7.3846μ 16 which gave good results with R=0.9402,s=3.4262,F=463.996
出处
《原子与分子物理学报》
CSCD
北大核心
1997年第4期606-614,共9页
Journal of Atomic and Molecular Physics
基金
国家教委和机械部跨世纪学术带头人专项基金
自然科学基金
日本文部省与科振会资助
关键词
核磁共振碳谱
化学位移
原子距边矢量
烷烃
Carbon-13 Nuclear Magnetic resonance Spectrometry Chemical Shift Novel Distance Edge Vecto (μ) Strrcuctural parameterization Alkanes Molecular modelling
