取代苯乙酮羰基^(17)O-NMR化学位移的研究

Calculation of^(17)O-NMR Chemical Shifts of Carbonyl Groups in Substituted Acetophenones

提出计算取代苯乙酮羰基17ONMR化学位移的公式:δcal=550.0+Δo+Δm+Δp,通过线性回归法确定了12种取代基参数.以44种取代苯乙酮为样本点作回归检验表明该公式的置信度为99.5%,计算值与实验值的偏差Δδ在5.0(相对误差约0.5%)以内的羰基17ONMR化学位移的计算值在90%左右.

An equation：δcal=550.0＋△0＋△m＋△p for calculating the ^17O-NMR chemical shifts of the carbonyl groups in substituted acetophenones was provided. Twelve substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts from 44 substituted acetophenones 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 about 90% of the compounds were less than 5.0 （relative errors 0.5%）.