A close look at short C-CH3⋯potassium contacts: Synthetic and theoretical investigations of [M2Co23-OtBu)22-OtBu)4(thf) n] (M = Na, K, Rb, thf=tetrahydrofuran)

Christopher E. Anson, Wim Klopper*, Jin Shan Li, Lukasz Ponikiewski, Alexander Rothenberger

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Agostic interactions of the type Si-CH3⋯M+ (M=alkali metal) arc frequently mentioned in discussions of solid-state structures of trimethylsilyl compounds and the purpose of this work was to elucidate if they also exist in the related tert-butyl species by using density functional theory. The compounds [M2Co23- OtBu)22-OtBu)4(thf)n] (M = Na, n = 2; M = K, n = 0; M = Rb, n = 1) have been synthesised and their crystal structures determined. Close contacts of methyl groups with K atoms are observed in the solid-state structure of [K2Co23- OtBu)22OtBu)4], and calculations of the rotational barrier of a tert-butoxy group about the axis through the C-O bond were performed. It was shown that apparent short C-CH3⋯K distances are in this case a consequence of the packing in the extended solid-state structure.

Original languageEnglish (US)
Pages (from-to)2032-2038
Number of pages7
JournalChemistry - A European Journal
Volume12
Issue number7
DOIs
StatePublished - Feb 20 2006

Keywords

  • Agostic interactions
  • Alkali metals
  • Density functional calculations
  • Metal alkoxides

ASJC Scopus subject areas

  • Catalysis
  • Organic Chemistry

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