Ab Initio Study of 2,3-Dilithiopropene

Andrzej Rajca, Andrew Streitwieser, Laren M. Tolbert

Research output: Contribution to journalArticle

11 Citations (Scopus)

Abstract

Two local minima and one transition structure have been found in the potential energy surface for 2,3-dilithiopropene with use of the RHF/3-21G level of theory. The relative energies and vibrational harmonic frequency calculations indicate a highly fluxional molecule in which the bonding to lithium is essentially ionic.

Original languageEnglish (US)
Pages (from-to)1790-1792
Number of pages3
JournalJournal of the American Chemical Society
Volume109
Issue number6
DOIs
StatePublished - Mar 1 1987

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Potential energy surfaces
Lithium
Molecules

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry

Cite this

Ab Initio Study of 2,3-Dilithiopropene. / Rajca, Andrzej; Streitwieser, Andrew; Tolbert, Laren M.

In: Journal of the American Chemical Society, Vol. 109, No. 6, 01.03.1987, p. 1790-1792.

Research output: Contribution to journalArticle

Rajca, Andrzej ; Streitwieser, Andrew ; Tolbert, Laren M. / Ab Initio Study of 2,3-Dilithiopropene. In: Journal of the American Chemical Society. 1987 ; Vol. 109, No. 6. pp. 1790-1792.
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