Acta Chimica Sinica ›› 2001, Vol. 59 ›› Issue (3): 326-331. Previous Articles     Next Articles

Original Articles

C~3~6的结构及其张力的理论研究

杨作银;尚贞锋;王贵昌;杨霞;潘萌明;赵学庄   

  1. 南开大学化学系.天津(300071)
  • 发布日期:2001-03-15

Theoretical study on the structure and strain of C~3~6

Yang Zuoyin;Shang Zhenfeng;Wang Guichang;Yang Xia;Pan Mengming;Zhao Xuezhuang   

  1. Nankai Univ, Dept Chem.Tianjin(300071)
  • Published:2001-03-15

With relaxation symmetry, the geometry of C~3~6 is optimized at the HF/6-31G level. Three types of 1^3^C NMR of C~3~6 are calculated with B3LYP/6-31G on the basis of optimized structures. On the other hand, using POAV analysis, various carbon atom and bonds were analyzed and their strains, rehybridization and angles between π-π orbitals were obtained.

Key words: C13 NMR SPECTROMETRY, ELECTRONIC STRUCTURE

CLC Number: