摘要
提出了计算氟苯类化合物19F NMR化学位移的公式:δcal(19 F)=-113.5+Δo+Δm+Δp+C,结合最小二乘法通过线性回归得到了20种取代基参数,计算结果以160种氟苯类化合物的263个19F NMR化学位移数据为样本点作回归检验,置信度为99.5%,计算值与实验值的平均偏差为0.628,计算值与实验值的标准偏差为4.720,约有93.2%的19 F NMR化学位移计算值的计算误差<7.0(相对误差<0.7%).
Based on the comprehensive summarization and analysis of reported data of 19F NMR chemical shift, a empirical formula using parameters from 20 substitutents as variables to calculate 19F NMR chemical shifts of fluoroaromatics （δcal =-113.5＋△0＋△m＋ △p＋C） was derived with linear least squares regression. A F test was used to evaluate the formula obtained. The confidence limit was found to be 99.5%, average deviation 0. 628 and standard deviation 4. 720. The calculating errors for about 93.2% of the compounds were found to be less than 7.0 （with relative errors of 0.7%）.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2012年第2期258-277,共20页
Chinese Journal of Magnetic Resonance
基金
陕西省自然科学基金资助项目(2003B17)
