摘要
提出了计算取代苯甲酸甲酯类化合物羰基17O-NMR化学位移的公式:cδal(17O)=337.3+Δo+Δm+Δp,根据52种取代苯甲酸甲酯类化合物的52个羰基17O-NMR化学位移数据,通过线性回归法结合最小二乘法求得22个用于该公式的取代基参数,回归检验表明采用该公式计算结果的置信度为99.5%,计算值与实验值的偏差Δδ在5.0以内的~100%.
An equation： δcal （^17 O） =337.3 ＋ △o ＋ △m＋ △p for calculating ^17 O chemical shifts of carbonyl groups in substituted methyl benzoates was provided. Twenty two substituent parameters are obtained with least-square linear regression. Experimentally measured ^17O chemical shifts from fifty two substituted methyl benzoates were used as the test set to examine the accuracy of the calculated results, The confidence limit was found to be 99.5 % and calculating errors △δ for all compounds were less than 5.0.
出处
《波谱学杂志》
CAS
CSCD
北大核心
2006年第4期479-486,共8页
Chinese Journal of Magnetic Resonance
基金
陕西省自然科学基金资助项目(2003B17)
