一般醛和甲酸羰基^(17)O-NMR化学位移的研究  

A Method for Calculating ^(17)O-NMR Chemical Shifts of Carbonyls of Aldehydes and Formic Acid

作　　者：李利东[1] 李临生[1] 

机构地区：[1]陕西科技大学化学化工学院应用化学研究所,陕西咸阳712081

出　　处：《波谱学杂志》2005年第2期181-186,共6页Chinese Journal of Magnetic Resonance

基　　金：陕西省自然科学基金资助项目(2003B17).

摘　　要：提出了计算一般醛和甲酸羰基17O-NMR化学位移的公式:δcal=615.0+Δα,通过线性回归法确定了21种取代基参数.经回归检验表明该公式计算结果置信度为99.5%,一般醛和甲酸羰基17O化学位移计算值与实验值的偏差Δδ全部在5.0以内.This paper presents an equation: δ-{cal}=615.0+Δ-α for calculating {}+{17}O-NMR chemical shifts of carbonyls of aldehydes and derivatives of formic acid. Twenty-one substituent parameters for the equation were obtained by linear least square regression analysis. The validity of the equation was checked by 32 aldehydes and derivatives of formic acid. A confidence limit of 99.5% was obtained and the calculating errors for all compounds tested were less than 5.0 (relative errors 0.5%).

关 键 词：NMR化学位移 羰基 甲酸 醛 线性回归法 计算结果 回归检验 置信度 取代基 实验值 计算值 公式 偏差 

分 类 号：O623.522[理学—有机化学] O641.4[理学—化学]