(Phosphanyloxazoline)palladium complexes, part I: (Eta3-1,3-dialkylallyl)(phosphanyloxazoline)palladium complexes: X-ray crystallographic studies, NMR investigations, and quantum-chemical calculations.

A series of systematically varied (eta3-1,3-dialkylallyl)palladium complexes of (4S)-[2-(2-diphenylphosphanyl)phenyl]-4,5-dihydrooxazole (PHOX) ligands were characterized by X-ray crystal structure analysis and NMR spectroscopy. Complexes with identical substituents in the 1,3-positions of the allyl group can form eight stereoisomers. In solution four to six isomers were observed and their conformations assigned with the aid of NOE experiments. The dynamic behavior of the complexes was analyzed. In addition, quantum-chemical calculations (restricted Hartree-Fock (HF), density functional theory (DFT)) were carried out and gave satisfactory agreement with experimental findings.