Acta Chimica Sinica ›› 1982, Vol. 40 ›› Issue (8): 673-687.     Next Articles

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

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.