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化学学报
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化学学报 ›› 1982, Vol. 40 ›› Issue (8): 673-687.    下一篇

论文

稠环芳烃系列化合物化学位移的计算——Ⅲ.稠环芳烃13C化学位移的加合性

刘春万, 曹怀贞   

  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——Ⅲ. ADDITIVITY IN THE CARBON-13 CHEMICAL SHIFTS OF CONDENSED AROMATIC HYDROCARBONS

LIU CHUN-WAN, CAO HUAI-ZHEN   

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

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本文在稠环芳烃质子化学位移及甲基稠环芳烃甲基质子化学位移加合性的基础上考虑到稠环芳烃分子中碳原子微环境的特点、π电子环流以及碳原子受到的范德华作用对13C化学位移的贡献机理,提出12种类型的六元碳环结构因素,并利用10个化合物的80个13C化学位移实验数据得出适合于稠环芳烃13C化学位移的普遍公式,按这一公式计算结果的标准误差为lppm,远小于现有的半经验量子力学方法的计算误差.说明稠环芳烃系列分子的13C化学位移也存在加合性规律.利用本计算方法可较准确地鉴别和预示已合成的稠环芳烃分子的13C化学位移值.本文计算了55个稠环芳烃分子的674个非等性的13C化学位移.

On the basis of additivity in the proton chemical shifts of condensed aromatic hydrocarbons and in the methyl proton chemical shifts of condensed aromatic methyl hydrocarbons described in the previous papers we have definod 12 different structural elements in 6-membered carbocyclic rings for the estimation of carbon-13 chemical shifts, considering the characteristics of microenvironments of carbon atoms in the molecules of condensed aromatic hydrocarbons and the contributions of Q electrons, ring currents of π electrons and van der Waals interaction between carbon atoms in these systems to carbon-13 chemical shifts.