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Keywords:

  • DFT;
  • Suzuki-Miyaura cross-coupling reaction;
  • Palladium complexes;
  • Ferrocenyl phosphine;
  • Cobaltocenyl phosphine;
  • Secondary phosphine oxide

Abstract

DFT studies on several dppf- and dppc-derived bidentate phosphines ligated palladium complexes catalyzed Suzuki-Miyaura coupling reactions were pursued. The catalytic reactions employing ligands, having two phosphine biting sites on different cyclpentadienyl or cyclobutadiene rings, such as 1,1'-dmpf or 1,1'-dmpc, have been verified to be energetically more favorable than those on the same ring provided that tetra-coordinated palladium conformations for all transition states and intermediates are maintained. Apart from the purpose of storage, the application of phosphinous acid (R2P(OH)) in Suzuki-Miyaura reaction is inferior to tertiary phosphine (R3P).