波谱学杂志 ›› 1995, Vol. 12 ›› Issue (6): 649-656.

• 研究论文 • 上一篇    下一篇

羰基13C NMR化学位移的计算

陆模文, 胡文祥   

  1. 中国军事医学科学院六所, 北京 100850
  • 收稿日期:1994-10-14 修回日期:1995-02-09 出版日期:1995-12-05 发布日期:2018-01-17

CALCULATION ON 13C NMR CHEMICAL SHIFTS OF CARBONYL GROUPS

Lu Mowen, Hu WenXiang   

  1. Institute of Pharmacology and Toxicology, Academy of Military Medical Sciences, Beijing 100850
  • Received:1994-10-14 Revised:1995-02-09 Online:1995-12-05 Published:2018-01-17

摘要: 根据核外电子云球对称效应原理,建立化学位移统一计算公式,计算了醛、酮、酰氯、羧酸和酯中羰基的13C NMR化学位移,在一定程度上说明了影响13C NMR化学位移的主要结构因素,并对一些反常现象作出了直观合理的解释。

关键词: 13C NMR, 羰基, 统一公式, 化学位移计算, 球对称原理

Abstract: Chemical shifts of carbonyl groups in aldehydes,ketones,carbonyl chlorides,carboxylic acids and their esters were calculated with the equation established by our new model.The structural effects of 13C NMR were studied,and some abnonnal conditions of carbonyl groups in aldehydes and carboxylic acids were also discussed.

Key words: 13C NMR, Carbonyl groups, Unified formula, Calculation of chemical shifts, Principle of spherical symmetry of clectron cloud