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化学学报
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化学学报 ›› 1982, Vol. 40 ›› Issue (6): 481-487.    下一篇

论文

稠环芳烃系列化合物化学位移的计算 Ⅱ.甲基稠环芳烃甲基质子化学位移的加合性

曹怀贞, 刘春万   

  1. 中国科学院福建物质结构研究所, 福州
  • 投稿日期:1981-03-18 发布日期:2013-06-03
  • 通讯作者: 刘春万

THE CALCULATION OF CHEMICAL SHIFTS OF CONDENSED AROMATIC HYDROCARBON SERIES Ⅱ. ADDITIVITY IN THE METHYL PROTON CHEMICAL SHIPTS OF METHYL CONDENSED AROMATIC HYDROCARBONS

CAO HUAI-ZHEN, LIU CHUN-WAN   

  1. Fujian Institute of Sesearch on the Structure of Matter, Academia Sinica, Fuzhou
  • Received:1981-03-18 Published:2013-06-03

PDF

807

被引次数

5

本文在稠环芳烃质子化学位移加合性的基础上提出八种类型的结构因素,对11种甲基稠环芳烃的29个非等性甲基质子的化学位移进行了计算.结果表明,甲基稠环芳烃的甲基质子化学位移也相当准确地服从加合性规律.计算值的标准误差为0.12ppm.该计算方法可用于计算稠环芳烃取代基的核磁共振谱。

In this paper the method for estimating the proton chemical shifts in unsubstituted condensed aromatic hydrocarbons has been extended to methyl proton chemical shifts of methyla,ted oondensed aromatic hydrocarbons. It shows that additivity also exists in the methyl proton chemical shifts of condensed aromatic methyl hydrocar bons. The calculated values agree satisfactorily with the experimental data. The standard error is 0.99 ppm. This method can be used to estimate the substitution shifts in the compounds of this series.