波谱学杂志 ›› 2006, Vol. 23 ›› Issue (4): 479-486.

• 研究论文 • 上一篇    下一篇

取代苯甲酸甲酯羰基17O-NMR化学位移研究

李临生1,2*;李利东2;兰云军1;熊静1   

  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:2006-12-05 发布日期:2009-12-05
  • 通讯作者: 李临生

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

LI Lin-sheng1,2*;LI Li-dong2;LAN Yun-jun1;XIONG Jing1   

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

摘要: 提出了计算取代苯甲酸甲酯类化合物羰基17O-NMR化学位移的公式:δcal(17O)=337.3+Δomp, 根据52种取代苯甲酸甲酯类化合物的52个羰基17O-NMR化学位移数据, 通过线性回归法结合最小二乘法求得22个用于该公式的取代基参数, 回归检验表明采用该公式计算结果的置信度为99.5 %,计算值与实验值的偏差Δδ在5.0以内的~100 %.

关键词: 17O-NMR, 化学位移, 取代基效应, 苯甲酸甲酯, 羰基

Abstract: An equation: δcal(17O)=337.3+Δomp for calculating 17O chemical shifts of carbonyl groups in substituted methyl benzoates was provided. Twenty two substituent parameters are obtained with leastsquare linear regression. Experimentally measured 17O chemical shifts from fifty two substituted methyl benzoates were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5 % and calculating errors Δδ for all compounds were less than 5.0.

Key words: 17O-NMR, chemical shift, substituent effects, methyl benzoate, carbonyl

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