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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.
The chemical shifts of 13CNMR spectra of various carbon atoms were correlated with the ion index (INI), polarimetric effect index (PEI), and chemical shift of 13CNMR spectra of 348 carbon atoms in 64 saturated alcohols. And the structural information parameters [NiH (i = α, β, γ) and γOH] can be expressed as: δC = [-2.3-0.8577 (INI) +10.6233 (ΣPEI) +0.5630 (INI / ΣPEI) -0.4208 (ΣPEI / INI) + 0.1979NαH-7.4625NβH + 24.4467NγH +0.2563γOH] × (-53.169) (correlation coefficient R = 0.9914) This formula not only elucidated the chemical shifts of 13CNMR spectra and the molecular structure information It also provides a new method for calculating 13CNMR chemical shifts of alcohol molecules and provides a theoretical basis for the analysis and prediction of 13CNMR spectra.