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含羟基化合物的17O-NMR化学位移研究

, PP. 115-123

Keywords: 17O-NMR,化学位移计算,取代基效应,回归分析,羟基化合物

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Abstract:

在系统地归纳总结前人对含羟基化合物17O-NMR化学位移研究成果的基础上,按伯、仲、叔醇,i-R—OH型化合物(i-R表示与羟基直接相连的原子为非链状烷烃碳原子的取代基)及苯酚类等五大类,提出了计算含羟基化合物17O-NMR化学位移的公式:δcal=δ0+∑aiΔδi,并通过线性回归法结合最小二乘法得到15种计算醇和羧酸中羟基17O-NMR化学位移时采用的取代基参数和23种计算酚羟基17O-NMR化学位移时采用的取代基参数,计算结果分别以伯、仲、叔醇、i-R—OH型化合物四类140种化合物和60种酚类在化合物为样本点作回归检验,置信度均为99.5%,计算误差Δδ小于5(相对误差小于0.5%)的17O-NMR化学位移计算值均在90%以上.

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