Acta Phys. -Chim. Sin. ›› 1995, Vol. 11 ›› Issue (10): 896-901.doi: 10.3866/PKU.WHXB19951008

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Molecular Orbital Interactions in Cyclophanes

Liu Han-Xing   

  1. Advanced Materials Research Institute,Wuhan University of Technology,Wuhan 430070
  • Received:1994-12-17 Revised:1995-03-11 Published:1995-10-15
  • Contact: Liu Han-Xing

Abstract:

The molecular orbital interactions in cyclophanes were studied by empolying the model molecules with the assistance of the improved MS-Xa method. The results show that the through-space interactions are exponential flareout with increasing of the distance of two orbitals, and both through-space and through-bond interactions are sizable but these two interactions oppose each other causing the net splltting to be small. Transition-state procedure has been used to calculate ionization potentials, the results are in agreement with the PE-spectra.

Key words: Cycophanes, Orbital interactions, Photoelectron spectra, MS-Xa method