Structure and conformational equilibrium in substituted [(η<sup>4</sup>-butadiene)Fe(CO)<inf>3</inf>] complexes: A density functional study

Òscar González-Blanco, Vicenç Branchadell, René Grée

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14 Citations (Scopus)

Abstract

The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(η4-butadiene)Fe(CO)3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron - butadiene bond, and the role played by the metal in the conformational preferences is discussed.
Original languageEnglish
Pages (from-to)1722-1727
JournalChemistry - A European Journal
Volume5
Issue number6
DOIs
Publication statusPublished - 1 Jan 1999

Keywords

  • Asymmetric synthesis
  • Conformation analysis
  • Density functional calculations
  • Iron
  • Nucleophilic additions

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