羧酸甲乙酯中羰基^(17)O-NMR化学位移研究  

Calculation of ^(17)O-NMR Chemical Shifts of Carbonyl Groups in Carboxylic Methyl and Ethyl Esters

作　　者：李临生[1] 李利东[2] 兰云军[1] 熊静[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4期473-478,共6页Chinese Journal of Magnetic Resonance

基　　金：陕西省自然科学基金资助项目(2003B17)

摘　　要：提出了计算羧酸甲乙酯中羰基17O-NMR化学位移的公式:cδal(17O)=360.0+Δα+Δβ+Δγ,通过线性回归法确定了22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以内的羰基17O-NMR化学位移计算值~100%.An equation： δcal= 360. 0 ＋ △α＋△β＋△γ for calculating ^17 O-NMR chemical shifts of carbonyls in carboxylic methyl and ethyl esters was provided, Twenty two substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured ^17 O chemical shifts from 52 carboxylic esters 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 almost all 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 酯 羰基 

分 类 号：O482.53[理学—固体物理]