离子性指数、极化效应指数与醇^(13)CNMRδC的关系

Relationship between Ionicity and Polarizability Effect Indices of Alcoholic Compounds and Their ^(13)C NMR Chemical Shifts

通过对64个饱和醇类化合物中348个碳原子的13CNMR谱化学位移与其部分结构参数关系的研究,发现各个碳原子的13CNMR谱化学位移与离子性指数(INI)、极化效应指数(PEI)以及结构信息参数[NiH(i=α、β、γ)和γOH]的关系可表示为:δC=[-2.3-0.8577(INI)+10.6233(∑PEI)+0.5630(INI/∑PEI)-0.4208(∑PEI/INI)+0.1979NαH-7.4625NβH+24.4467NγH+0.2563γOH]×(-53.169)(相关系数R=0.9914)此式不仅在一定程度上阐明了醇13CNMR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醇分子13CNMR谱化学位移的新方法,并对解析及预测其13CNMR谱提供了理论依据.

This study measured {}+{13}C NMR chemical shifts of 348 carbon atoms in 64 alcoholic compounds, and studied their relationship with the atomic ionicity index, the polarizability effect index and the structural information parameters N+i-H(i=α、β、γ) and γ-{OH} of the compounds. The results indicated that the {}+{13}C NMR chemical shifts of alcoholic compounds can be described by following equation: δ-C=[(-2.3)-0.857 7(INI)+10.623 3(∑PEI)+0.563 0(INI/∑PEI)[DW]-0.420 8(∑PEI/INI)+0.197 9N+α-H-7.462 5N+β-H+24.446 7N+γ-H+0.256 3γ-{OH}][DW]×(-53.169),which provides a new method for calculating {}+{13}C NMR chemical shifts of alcoholic compounds.