2. 2.

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

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

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
Volume106
Issue number9
Publication statusPublished - May 2 1984

ASJC Scopus subject areas

  • Chemistry(all)

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