波谱学杂志 ›› 2006, Vol. 23 ›› Issue (1): 71-80.

• 研究简报 • 上一篇    下一篇

羰基化合物分子距边矢量与其13C NMR δC的关系

  

  1. 山西大学 化学化工学院,山西 太原 030006
  • 收稿日期:2005-08-18 修回日期:2005-10-26 出版日期:2006-03-05 发布日期:2006-03-05
  • 基金资助:

    山西省自然科学基金资助项目(20041013).

Relationship between Molecular Distance-Edge Vector and 13C Chemical Shifts of Carbonyl Compounds

  1. College of Chemistry and Chemical Engineering, Shanxi University, Taiyuan 030006, China
  • Received:2005-08-18 Revised:2005-10-26 Online:2006-03-05 Published:2006-03-05

摘要:

通过对155个羰基化合物中羰基碳原子的13C NMR谱与其分子距离-边数矢量(MDE)、立体效应参数(γ 效应)关系的研究,发现羰基化合物羰基碳的13C NMR谱化学位移可表示为: 

δC=a+51+52+53+54+fγ

此式不仅在一定程度上表明了羰基化合物13C NMR谱化学位移与其分子结构信息之间的关系,同时也提供了一种计算羰基化合物13C NMR化学位移的新方法,并对解析和预测其13C NMR谱提供了理论依据. 

关键词: 13C NMR, 羰基化合物, 化学位移, 分子距离-边数矢量, γ效应

Abstract:

Carbon-13 chemical shifts of 155 carbonyl groups were measured from 155 carbonyl compounds. The relationships between the 13C chemical shifts and the molecular distance-edge vector (MDE) and the γ parameter of the compounds were studied. The results indicated that the 13C chemical shifts of carbonyl compounds could be calculated by following equation:

δC=a+51+52+53+54+.

Key words: 13C NMR carbonyl compound, chemical shift, molecular distance-edge vector, γ parameter

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