波谱学杂志 ›› 2006, Vol. 23 ›› Issue (3): 349-354.

• 研究论文 • 上一篇    下一篇

取代苯甲酸羧基中的17O NMR 化学位移研究

李临生,李利东,兰云军,熊静   

  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:2005-07-15 修回日期:2006-01-19 出版日期:2006-09-05 发布日期:2009-12-05
  • 通讯作者: 李临生

Calculation of 17O NMR Chemical Shifts of the Carboxylic Groups in Substituted Benzoic Acids

LI Lin-sheng,LI Li-dong, LAN Yun-jun,XIONG Jing   

  1. 1.Provincial Key Laboratory of Leather of Zhejiang, Wenzhou University, Wenzhou 325027, China;2.Institute of Applied Chemistry, Shanxi University of Science and Technology, Xianyang 712081, China
  • Received:2005-07-15 Revised:2006-01-19 Online:2006-09-05 Published:2009-12-05
  • Contact: LI Lin-sheng

摘要: 提出了计算取代苯甲酸羧基17O NMR化学位移的公式:δcal17O)=250.0+Δom+Δp,通过线性回归法确定了8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 %,羧基17O NMR化学位移计算值与实验值的偏差Δδ全部在2.0以内.

关键词: 17O NMR, 化学位移, 取代基效应, 回归分析, 苯甲酸, 羧基, 羰基, 羟基

Abstract: An equation: δcal=250.0+Δomp for calculating 17O NMR chemical shifts of the carboxylic groups in substituted benzoic acids was provided. Eight substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured 17O chemical shifts from 19 substituted benzoic 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 100 % of compounds were less than δ2.0 (relative errors ≤0.2 %).

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

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