取代苯甲酰卤羰基^(17)O-NMR化学位移的研究

Calculation of17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Benzoyl Halides

按照苯甲酰氯、苯甲酰氟和苯甲酰溴三类化合物,提出了一个计算这三类化合物羰基17O-NMR化学位移的公式:cδal=0δn+C×(Δo+Δm+Δp),通过线性回归法确定了13种取代基参数,经回归检验表明该公式的置信度为99.5%,与实验值的偏差Δδ在5.0以内的羰基17O-NMR化学位移计算值在90%以上.

Based on chemical shift measurements in benzoyl fluorides, benzoy and benzoyl bromides, an equation. δcal=δOn＋C×（△o＋△m＋△p） for calcu chlorides ating carbonyl ^17O-NMR chemical shifts of benzoyl halides was formulated. Thirteen substituent parameters were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts of 39 substituted benzoyl halides 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 above 90% compounds were less than 5.0 （relative error≤0.5%）.