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取代苯甲醚的17O-NMR化学位移研究

, PP. 289-292

Keywords: 17O-NMR,化学位移,取代基效应,回归分析,最小二乘法,苯甲醚

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Abstract:

提出了计算取代苯甲醚17O-NMR化学位移的经验公式(1):δcal=δ0+Δo+Δm+Δp,并通过线性回归法结合最小二乘法得到了20种取代基的参数,计算结果以78种化合物的101个17O-NMR化学位移数据为样本点作回归检验,置信度为99.5%,约有90%的17O-NMR化学位移计算值的计算误差Δδ小于5.0(相对误差小于.5%).

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