2. 2.

Kathleen A. Doris, Donald E. Ellis, Mark A Ratner, Tobin J Marks

Research output: Contribution to journalArticle

30 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)2491-2497
Number of pages7
JournalJournal of the American Chemical Society
Issue number9
Publication statusPublished - May 2 1984

ASJC Scopus subject areas

  • Chemistry(all)

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    Doris, K. A., Ellis, D. E., Ratner, M. A., & Marks, T. J. (1984). 2. 2. Journal of the American Chemical Society, 106(9), 2491-2497.