期刊论文

中文

波谱学杂志

1000-4556

2008

25

3

379-390

10.3969/j.issn.1000-4556.2008.03.012

Foundation item： Supported by the Science and Technology Projects of Hunan Province （No. 06FJ4104） and the Technology Innovation Plans of Economy Commission of Hunan Province （No. [2005]283）.

本校为第一机构

诱导效应是有机化学中最重要的效应之一,本文给出一套新的中性基团诱导效应参数(IG).结合极化效应指数(PEI),以及α,β,γ结构参数,提出核磁共振"内屏蔽"和"外屏蔽"的概念及碳谱位移"内屏蔽"和"外屏蔽"模型,由此定量描述了饱和醇类化合物13C NMR化学位移:CS=-2.3+[20.696 7(ΣΔI)+18.386 5(ΣΔPEI)-0.011 1(ΣΔI/ΣΔPEI)+1.239 7(ΣΔPEI/ΣΔI)-5.800 9NαC+4.260 4NβC-1.758 3-3.346 0NγC+32.376 3].相关系数R为0.994 7,LOO法交互检验系数RCV=0.992 7,模型具有优良的预测性和稳定性.

Inductive effect is one of the most important effects in organic chemistry. We propose a new inductive effect parameter for neutral groups (IG), which describes the "inner-shielding" and "outer-shielding" effects in NMR. It was shown that the 13C NMR chemical shifts (CS) of alcohols can be predicted from IG, polarization effect index (PEI) and α, β, γ structural parameters as follow:CS=-2.3+[20.696 7(ΣΔI)+18.386 5(ΣΔPEI)-0.011 1(ΣΔI/ΣΔPEI)+1.239 7(ΣΔPEI/ΣΔI)-5.800 9NαC+4.260 4NβC-1.758 3-3.346 0NγC+32.376 3].Experimental resul...