波谱学杂志 ›› 2006, Vol. 23 ›› Issue (4): 473-478.

• 研究论文 • 上一篇    下一篇

羧酸甲乙酯中羰基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 Carboxylic Methyl and Ethyl Esters

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, Shanxi 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: 提出了计算羧酸甲乙酯中羰基17O-NMR化学位移的公式:δcal17O)=360.0+Δαβγ,通过线性回归法确定了22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以内的羰基17O-NMR化学位移计算值~100%.

关键词: 化学位移, 17O-NMR, 取代基效应, 酯, 羰基

Abstract: An equation: δcal=360.0+Δαβγ for calculating 17O-NMR chemical shifts of carbonyls in carboxylic methyl and ethyl esters was provided. Twenty two substituent parameters for the equation were obtained with leastsquare linear regression. Experimentally measured 17O chemical shifts from 52 carboxylic esters 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 almost all the compounds were less than 5.0 (relative errors ≤0.5 %).

Key words: 17O-NMR, chemical shift, substituent effect, ester, carbonyl

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