Investigations of electronic interactions between closo-boranes and triple-bonded substituents

Piotr Kaszynski, Serhii Pakhomov, Victor G. Young

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45 Scopus citations

Abstract

Intramolecular electronic interactions were investigated in five series of 12-, 10-, and 6-vertex closo-boranes and hydrocarbons (benzene, acetylene, bicyclo[2.2.2]octane, and cubane) substituted with triple-bonded groups Y≡Z (C≡CR, C≡N, C≡O, and N≡N). Structural data (single crystal X-ray crystallography), spectroscopic properties (UV, IR, and NMR), chemical behavior (dediazoniation reactions), and electronic structure calculations (hybridization and π bond order) are all in agreement that the degree of electronic conjugation between the cluster and the Y≡Z substituent is lowest for the 12-vertex closo-borane and highest for the 6-vertex analog.

Original languageEnglish (US)
Pages (from-to)1061-1083
Number of pages23
JournalCollection of Czechoslovak Chemical Communications
Volume67
Issue number7
DOIs
StatePublished - Jul 1 2002

Keywords

  • Ab initio calculations
  • Boranes
  • Carboranes
  • Electron transmission
  • Structure elucidation
  • Substituent effects
  • X-ray diffraction
  • π Interactions

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