羧酸羧基中17O-NMR化学位移的研究

波谱学杂志 ›› 2006, Vol. 23 ›› Issue (1): 57-63.

羧酸羧基中¹⁷O-NMR化学位移的研究

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

收稿日期:2005-06-23 修回日期:2005-08-03 出版日期:2006-03-05 发布日期:2006-03-05
基金资助:
陕西省自然科学基金资助项目(2003B17).

Calculation of ¹⁷O Chemical Shifts of Carboxylic Groups in Carboxylic Acids

1.Key Laboratory of Leather, Zhejiang Province， Wenzhou University, Wenzhou 325027, China
2.Institute of Applied Chemistry, Shaanxi University of Science and Technology, Xianyang 712081, China

Received:2005-06-23 Revised:2005-08-03 Online:2006-03-05 Published:2006-03-05

摘要/Abstract

摘要：

提出了计算羧酸羧基¹⁷O-NMR化学位移的公式：δ_cal=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¹⁷O-NMR化学位移计算值在95%以上.

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

Abstract:

An equation: δ_cal=253.0+Δα+Δβ+Δγ 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%).

Key words: ¹⁷O-NMR, chemical shift, substituent effect, regression analysis, carboxylic acid, carbonyl, hydroxyl

中图分类号:

O482.53

李临生, 李利东, 兰云军. 羧酸羧基中¹⁷O-NMR化学位移的研究[J]. 波谱学杂志, 2006, 23(1): 57-63.

LI Lin-Sheng, LI Li-Dong, LAN Yun-Jun. Calculation of ¹⁷O Chemical Shifts of Carboxylic Groups in Carboxylic Acids[J]. Chinese Journal of Magnetic Resonance, 2006, 23(1): 57-63.

参考文献

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[12] Li Li-dong(李利东), Li Lin-sheng（李临生）. Study of ¹⁷O-NMR Chemical Shifts of Hydroxy contained Compounds（含羟基化合物的¹⁷ONMR化学位移研究）[J]. Chinese J Magn Reson（波谱学杂志）, 2002, 19(2): 115-123.

[13] Li Li-dong (李利东), Li Lin-sheng（李临生）. Study of ¹⁷O-NMR Chemical Shifts of Substituted Methylphenylether(取代苯甲醚的¹⁷O-NMR化学位移研究) [J]. Chinese J Magn Reson（波谱学杂志）, 2002, 19(3): 289-292.

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羧酸羧基中¹⁷O-NMR化学位移的研究

Calculation of ¹⁷O Chemical Shifts of Carboxylic Groups in Carboxylic Acids

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