Acta Chimica Sinica ›› 1995, Vol. 53 ›› Issue (2): 125-129. Previous Articles     Next Articles

Original Articles

[2~3]Cyclophanes电子结构的理论研究

刘韩星;孙家钟   

  1. 武汉工业大学新材料研究所;吉林大学理论化学研究所
  • 发布日期:1995-02-15

Theoretical study on the electronic structure of [2~3]cyclophanes

LIU HANXING;SUN JIAZHONG   

  • Published:1995-02-15

The electronic structure of [23] cyclophanes are calculated by MS-Xa method. Through-space and through-bond interaction in [23] cyclophanes are analyzed. Furthermore, the ionization potentials of the mol. orbitals are calculated, and the results are in good agreement with the experiments

Key words: IONIZATION ENERGY, ELECTRONIC STRUCTURE, TRANSITION STATE THEORY

CLC Number: