胺类化合物的离子性指数、极化效应指数与其^(13)C NMR谱化学位移关系

Relationship Between ^(13)C NMR Chemical Shifts of Aliphatic Amine Compounds and Ionicity Index,Polarizability Effect Index

通过对39种脂肪胺化合物中142个碳原子的13C NMR谱与其部分结构参数关系的研究,发现各个碳原子的13C NMR谱化学位移与离子性指数(INI)、极化效应指数(PEI)、立体效应(α,β,γ)的关系可表示为:δc=175.22+1.70(∑PEI)-16.07(INI)-5.47α+4.00β-3.62γ。此式不仅在一定程度上阐明了脂肪胺化合物13C NMR谱化学位移与其分子结构信息之间的关系,同时也提供了一种计算脂肪胺化合物13C NMR谱化学位移的新方法。

The study on the relation between the structure parameters of 142 carbon atoms in 39 amine compounds and their ^13C NMR chemical shifts indicates that the ^13C NMR chemical shifts of amine compounds are related to the ionicity index （ INI）, the polarizability effect index （PEI） of alkyl group and stereoscopic effect （ α-c,β-c,γ-c ） ：δc = 175.22 ＋ 1.70 （ ∑PEI） - 16. 07 （ INI ） - 5.47α ＋ 4. 01β- 3.62γ. The above equation not only clarifis the relation between ^13C NMR chemical shifts of aliphatic amines and its molecular structural information, but also provides a new calculation method for ^13C NMR chemical shifts of aliphatic amines. It is the theorietcal basis for analyzing and predicting the ^13C NMR chemical shifts of aliphatic amines.