Planar pentacoordinate carbon in CAI5+: A global minimum

Yong Pei, Wei An, Keigo Ito, Paul Von Ragué Schleyer, Cheng Zeng Xiao

Research output: Contribution to journalArticle

91 Scopus citations

Abstract

We report evidence for the first global-minimum structure having a planar pentacoordinate carbon. High-level ab initio computations and quantum molecular dynamics simulations at 300 and 400 K reveal that the most stable CAI 5+ isomer has D5h symmetry and is ∼3.80 kcal/mol lower in energy than the second most stable alternative. The latter has a nonplanar structure based on a tetrahedral CAI4 moiety. The unexpectedly high proclivity for two-dimensional chemical bonding of the carbon in D5h CAI5+, the robust thermal stability indicated computationally, and its mass spectrometric detection suggest that experimental characterization of this planar pentacoordinate carbon cation at room temperature is a likely prospect.

Original languageEnglish (US)
Pages (from-to)10394-10400
Number of pages7
JournalJournal of the American Chemical Society
Volume130
Issue number31
DOIs
StatePublished - Aug 6 2008

ASJC Scopus subject areas

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

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