取代苯甲酸羧基中的^(17)O-NMR化学位移研究

Calculation of ^(17)O-NMR Chemical Shifts of the Carboxylic Groups in Substituted Benzoic Acids

提出了计算取代苯甲酸羧基17O-NMR化学位移的公式δcal(17O)=250.0+Δo+Δm+Δp,通过线性回归法确定了8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%,羧基17O-NMR化学位移计算值与实验值的偏差Δδ全部在2.0以内.

An equation ：δcal（^17O）=250.0＋△o＋△m＋△p for calculating ^17 O-NMR chemical shifts of the carboxylic groups in substituted benzoic acids was provided. Eight substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts from 19 substituted benzoic acids were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5% and the calculating errors for 100% of compounds were less than 2.0 （relative errors ≤0.2%）.