3-phenylallyl)(phosphanyloxazoline)palladium complexes: X-ray crystallographic studies, NMR investigations, and Ab initio/DFT calculations

Martin Kollmar, Henning Steinhagen, Jörg P. Janssen, Bernd Goldfuss, Svetlana A. Malinovskaya, Jordi Vázquez, Frank Rominger, Günter Helmchen

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63 Scopus citations

Abstract

All possible (η3-allyl)palladium complexes (1-4) of the ligand (4S)-[2-(2′-diphenylphosphanyl)phenyl]-4,5-dihydro-4-(2-propyl)-oxazole (L1) and η3-allyl ligands with one to three phenyl substituents at the terminal allylic centers were synthesized and characterized by x-ray crystal structure analysis and, with respect to allylic isomers, by NMR investigations. Equilibrium geometries, electronic structures, and relative energies of isomeric complexes were computed by restricted Hartree-Fock (RHF) and density functional theory (DFT) calculations; experimentally determined isomer ratios could be reproduced. The results allowed important conclusions to be drawn regarding the mechanism of Pd-catalyzed asymmetric allylic substitutions.

Original languageEnglish
Pages (from-to)3103-3114
Number of pages12
JournalChemistry - A European Journal
Volume8
Issue number14
DOIs
StatePublished - 15 Jul 2002

Keywords

  • Ab initio calculations
  • Allyl ligands
  • NMR spectroscopy
  • Palladium
  • Structure elucidation

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