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%).
出处
《波谱学杂志》
CAS
CSCD
北大核心
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).
