羧酸羧基中^(17)O-NMR化学位移的研究  

Calculation of ^(17)O Chemical Shifts of Carboxylic Groups in Carboxylic Acids

作　　者：李临生[1] 李利东[2] 兰云军[1] 

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

出　　处：《波谱学杂志》2006年第1期57-63,共7页Chinese Journal of Magnetic Resonance

基　　金：陕西省自然科学基金资助项目(2003B17)

摘　　要：提出了计算羧酸羧基17ONMR化学位移的公式:δcal=253.0+Δα+Δβ+Δγ,通过线性回归法确定了17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%,与实验值的偏差Δδ在5.0以内羧酸的羧基17ONMR化学位移计算值在95%以上.An equation： δcal=253.0＋△α＋△β＋△γ for calculating ^17O chemical shifts of carboxylic groups in carboxylic acids was provided. 17 substituent parameters in the equation were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts from 42 carboxylic 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 about 95% 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 羧酸 羧基 羰基 羟基 

分 类 号：O482.53[理学—固体物理]