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

作　　者：李利东[1] 李临生[1] 兰云军[2] 

机构地区：[1]陕西科技大学化学化工学院应用化学研究所,陕西咸阳712081 [2]温州大学浙江省皮革重点实验室,浙江温州325027

出　　处：《波谱学杂志》2005年第3期293-300,共8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%）.

关 键 词：^17O-NMR 化学位移 取代基效应 回归分析 酮 羰基 

分 类 号：O482.53[理学—固体物理]