CJCU

Chem. J. Chinese Universities ›› 1994, Vol. 15 ›› Issue (10): 1500.

• Articles • Previous Articles     Next Articles

The Analysis of Through-Space and Through-Bond Interactions in[2,2] Paracyclophanes and Derivatives

LIU Han-Xing1, SUN Jia-Zhong2   

  1. 1. Advanced Materials Research Institute, Wuhan University of Technology, Wuhan, 430070;
    2. Institute of Theoretical Chemistry, Jilin University, Changchun
  • Received:1993-11-30 Revised:1994-05-28 Online:1994-10-24 Published:1994-10-24

PDF (PC)

Abstract: Through-space interactions and through-bond interactions in[2,2]paracyclophane and its derivatives are studied by means of the improved overlapping Muffin-Tin Xa method, and the influence of the interactions on the orders of the energy levels are discussed.The energy levels correlation diagram and the interactions influenced by different connecting bridges are shown, Furthermore, the ionization potentials of the molecular orbitals are calculated, and the results are in good agreement with the experimental ones.

Key words: Overlapping muffin-tin Xa method, Cyclophanes, Through-Space and ThroughBond interactions, UV photo electron energy spectrum

TrendMD: