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

• 研究论文 • 上一篇    下一篇

羧酸羧基中17O-NMR化学位移的研究

  

  1. 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. 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:

提出了计算羧酸羧基17O-NMR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: δcal=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

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