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Citation:
Liu Han-Xing. Molecular Orbital Interactions in Cyclophanes[J]. Acta Physico-Chimica Sinica,
;1995, 11(10): 896-901.
doi:
10.3866/PKU.WHXB19951008
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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.
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Keywords:
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Cycophanes
, - Orbital interactions,
- Photoelectron spectra,
- MS-Xa method
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