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

作　　者：李临生[1,2] 李利东[3] 兰云军[1] 熊静[1] 

机构地区：[1]温州大学浙江省皮革重点实验室 [2]陕西科技大学应用化学研究所,陕西咸阳712081 [3]陕西科技大学应用化学研究所

出　　处：《波谱学杂志》2006年第3期349-354,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%）.

关 键 词：^17O-NMR 化学位移 取代基效应 回归分析 苯甲酸 羧基 羰基 羟基 

分 类 号：O482.53[理学—固体物理]