Cation-cation π-π stacking in small ionic clusters of 1,2,4-triazolium

Hui Li, Jerry A. Boatz, Mark S. Gordon

Research output: Contribution to journalArticle

35 Scopus citations

Abstract

The existence of cation-cation π-π stacking in the 1,2,4-triazolium-dinitramide tetramer and 1,2,4-triazolium-chloride tetramer (two cations and two anions) is predicted based on the structures optimized using second-order perturbation theory (MP2). In the most stable tetramer structure of 1,2,4-triazolium-dinitramide, π-π stacking is formed with an interplane distance of 3.2 Å and a parallel displacement of 1.4 ∼Å. In the most stable tetramer structure of 1,2,4-triazolium-chloride, π-π stacking is formed with an interplane distance of 2.9 ∼Å and a parallel displacement of ∼1.0 Å.

Original languageEnglish (US)
Pages (from-to)392-393
Number of pages2
JournalJournal of the American Chemical Society
Volume130
Issue number2
DOIs
StatePublished - Jan 16 2008

ASJC Scopus subject areas

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

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