| 羧酸甲乙酯中羰基17O-NMR化学位移研究 |
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| 引用本文： | 李临生,李利东,兰云军,熊静. 羧酸甲乙酯中羰基17O-NMR化学位移研究[J]. 波谱学杂志, 2006, 23(4): 473-478 |
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| 作者姓名： | 李临生 李利东 兰云军 熊静 |
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| 作者单位： | 温州大学浙江省皮革重点实验室,浙江,温州,325027;陕西科技大学应用化学研究所,陕西,咸阳,712081;陕西科技大学应用化学研究所,陕西,咸阳,712081;温州大学浙江省皮革重点实验室,浙江,温州,325027 |
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| 基金项目： | 陕西省自然科学基金资助项目(2003B17) |
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| 摘 要： | 提出了计算羧酸甲乙酯中羰基17O-NMR化学位移的公式：δcal（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%.
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| 关 键 词： | 17O-NMR 化学位移 取代基效应 酯 羰基 |
| 文章编号： | 1000-4556（2006）04-0473-06 |
| 收稿时间： | 2005-07-15 |
| 修稿时间： | 2005-07-152006-01-19 |
Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Carboxylic Methyl and Ethyl Esters |
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| LI Lin-sheng,LI Li-dong,LAN Yun-jun,XIONG Jing. Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Carboxylic Methyl and Ethyl Esters[J]. Chinese Journal of Magnetic Resonance, 2006, 23(4): 473-478 |
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| Authors: | LI Lin-sheng LI Li-dong LAN Yun-jun XIONG Jing |
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| Affiliation: | (1.Zhejiang Provincial Key Laboratory of Leather, Wenzhou University, Wenzhou 325027, China; 2.Institute of Applied Chemistry, Shanxi University of Science and Technology, Xianyang 712081, China ) ; |
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| Abstract: | An equation: δcal=360.0+Δα+Δβ+Δγ for calculating 17O-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 17O 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 %). |
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| Keywords: | ~(17)O-NMR chemical shift substituent effect ester carbonyl |
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