A study was made of the interactions involving the two cofacial PI -electron systems in left bracket 2. 2 right bracket paracyclophane, using the first principles discrete variational method local exchange (DV-X alpha ) technique. Excellent agreement with experimental PES-derived orbital energies and orderings is obtained. Through studies of carefully selected component model structures (cofacial benzene molecules, cofacial bent benzene molecules, p-xylene, bent p-xylene) it is possible to partition 'through-space' ( PI - PI ) and 'through-bond' PI - sigma - PI ) interactions.
|Number of pages||7|
|Journal||Journal of the American Chemical Society|
|Publication status||Published - May 2 1984|
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