具有CF_2=CF结构的化合物中^(19)F NMR化学位移的计算

The Calculation of ^(19)F NMR Chemical Shifts of CF_2=CF Compounds

系统总结和分析前人对19F NMR化学位移研究成果的基础上,对19F NMR化学位移的规律进行研究,最终确定用回归分析中的最小二乘法来确定计算19F NMR化学位移的公式,并用F检验法对所得计算公式进行检验,给出了具有CF2=CF结构的化合物中19F NMR化学位移的计算公式δcal=B+Δα+Δβ,该公式的置信度为95%,计算值与实验值的平均偏差为0.165ppm,计算值与实验值的标准偏差为0.610ppm。

Based on the systematical summarization and analysis of research on results of 19F NMR chemical shift,the rules of 19F NMR chemical shifts were investigated,and the least square method in regression analysis was used to calculate the formula of the 19F NMR chemical shifts.The obtained formula was tasted by F test method.It was summarized as follows： calculation formula was δcal=B＋Δα＋Δβ＋Δγ for containing CF2=CF compounds,and the confidence limit of this formula was 95%,and average deviation and standard deviation respectively were 0.165ppm and 0.610ppm between calculation value and experiment value.