2. 2.

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

Research output: Contribution to journalArticle

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

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Xylene
Model structures
Benzene
Electrons
Molecules
4-xylene

ASJC Scopus subject areas

  • Chemistry(all)

Cite this

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.

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

In: Journal of the American Chemical Society, Vol. 106, No. 9, 02.05.1984, p. 2491-2497.

Research output: Contribution to journalArticle

Doris, KA, Ellis, DE, Ratner, MA & Marks, TJ 1984, '2. 2.', Journal of the American Chemical Society, vol. 106, no. 9, pp. 2491-2497.
Doris KA, Ellis DE, Ratner MA, Marks TJ. 2. 2. Journal of the American Chemical Society. 1984 May 2;106(9):2491-2497.
Doris, Kathleen A. ; Ellis, Donald E. ; Ratner, Mark A ; Marks, Tobin J. / 2. 2. In: Journal of the American Chemical Society. 1984 ; Vol. 106, No. 9. pp. 2491-2497.
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