波谱学杂志 ›› 2005, Vol. 22 ›› Issue (3): 293-300.

• 研究论文 • 上一篇    下一篇

取代苯乙酮羰基17O-NMR化学位移的研究

  

  1. 1.陕西科技大学 化学化工学院应用化学研究所,陕西 咸阳 712081;
    2.温州大学 浙江省皮革重点实验室, 浙江 温州 325027
  • 收稿日期:2004-12-27 修回日期:2005-03-08 出版日期:2005-09-05 发布日期:2005-09-05
  • 基金资助:

    陕西省自然科学基金资助项目(2003B17).

Calculation of 17O-NMR Chemical Shifts of Carbonyl Groups in Substituted Acetophenones

  1. 1.Research Institute of Applied Chemistry,Shanxi University of Science and Technology,Xianyang 712081,China;
    2.Key Laboratory of Leather, Zhejiang Province, Wenzhou University, Wenzhou 325027, China
  • Received:2004-12-27 Revised:2005-03-08 Online:2005-09-05 Published:2005-09-05
  • Supported by:

    陕西省自然科学基金资助项目(2003B17).

摘要:

提出计算取代苯乙酮羰基17O-NMR化学位移的公式:δcal=550.0+Δo+Δmp,通过线性回归法确定了12种取代基参数.以44种取代苯乙酮为样本点作回归检验表明该公式的置信度为99.5%,计算值与实验值的偏差Δδ在5.0(相对误差约0.5%)以内的羰基17O-NMR化学位移的计算值在90%左右.

关键词: 17O-NMR, 化学位移, 取代基效应, 回归分析, 酮, 羰基

Abstract:

An equation: δcal=550.0+Δomp for calculating the 17O NMR chemical shifts of the carbonyl groups in substituted acetophenones was provided. Twelve substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured 17O chemical shifts from 44 substituted acetophenones 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 90% of the compounds were less than 5.0 (relative errors 0.5%).

Key words: 17O-NMR, chemical shift, substituent effect, regression analysis, acetophone, carbonyl

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