The Nature of Doubly Charged C3H42+ Ions: Structural and Energetic Relationships

Koop Lammertsma, Paul von Ragué Schleyer

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16 Citations (Scopus)


The singlet and triplet allene dications prevail on the C3H42+ potential hypersurface at higher levels of ab initio theory. The global minimum, the planar aliene dication 1, lies in a deep potential well with a deprotonation barrier of 82 kcal/mol. This dication has similar barriers of ca. 15 kcal/mol for scrambling of both its hydrogens and carbons. The existence of a protonated cyclopropenium ion is unlikely. The triplet propyne dication, the least stable isomer studied, is ca. 14 kcal/mol higher in energy than the perpendicular triplet aliene dication and is ca. 54 kcal/mol less stable than the planar singlet global minimum 1.

Original languageEnglish
Pages (from-to)7935-7940
Number of pages6
JournalJournal of the American Chemical Society
Issue number22
Publication statusPublished - Jan 1990
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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