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Keywords:

  • carbonylation;
  • coordination chemistry;
  • density functional calculations;
  • N,P ligands;
  • palladium iminophosphines

Abstract

DFT calculations on palladium(II) methyl complexes incorporating P/N ligands demonstrate that CO activation in the presence of competing ligands, such as CH3CN or C2H4, occurs through an associative mechanism involving CO/ligand exchange, followed by migratory insertion of CO into the Pd[BOND]Me bond. Recent investigations into the PdII coordination of CO and C2H4 and their subsequent insertion into the Pd[BOND]Me bonds of complexes of the type [PdMe(iminophosphine)(NCMe)]+ are reported.