波谱学杂志 ›› 2005, Vol. 22 ›› Issue (1): 73-78.

• 4 • 上一篇    下一篇

取代苯甲酰胺的羰基17O-NMR化学位移研究

  

  1. 陕西科技大学 应用化学研究所,陕西 咸阳 712081
  • 收稿日期:2004-08-09 修回日期:2004-11-01 出版日期:2005-03-05 发布日期:2005-03-05
  • 基金资助:

    陕西省自然科学基金项目(2003B17).

Carbonyl 17O-NMR Chemical Shifts of Substituted Benzamides

  1. Research Center of Applied Chemistry,  University of Science and Technology of Shanxi,  Xianyang 712081,  China
  • Received:2004-08-09 Revised:2004-11-01 Online:2005-03-05 Published:2005-03-05
  • Supported by:

    陕西省自然科学基金项目(2003B17).

摘要:

按取代苯甲酰胺、取代N-甲基苯甲酰胺、取代N,N-二甲基苯甲酰胺三类,提出了计算这三类化合物中羰基17O-NMR化学位移的公式:δcal(17O)=δ0n+C×ΣΔ,并通过线性回归法结合最小二乘法得到11种取代基参数,计算结果用以上三类化合物的33个羰基17O-NMR化学位移数据为样本点作回归检验,置信度为99.5%,计算误差Δδ小于1.0(相对误差小于0.1%)的17O-NMR化学位移计算值占90%以上.

关键词: 17O-NMR, 化学位移, 取代基效应, 回归分析, 最小二乘法, 苯甲酰胺

Abstract:

This paper provides a equation,  δcal(17O)=δ0n+C×Σ Δ,  for calculating carbonyl 17O chemical shifts of substituted benzamides,  substituted N-methyl benzamides and substituted N, N-dimethyl benzamides. Eleven substituent parameters were obtained by least square linear regression analysis. The equation is checked regressively by 33 carbonyl \{\}\+\{17\}O chemical shifts of these compounds,  and the results show that the confidence limit is 99.5% and the calculating errors (Δδ) of more than 90% of the compounds are less than 1.0 (relative errors less than 0.1%).

Key words: 17O-NMR, chemical shift, substituent effect, regression analysis, least square, benzamide

中图分类号: