Isomerism of (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes: a comparison between experiment and theory

Conformational analyses of two (π-1,3-dimethylallyl)(phosphinooxazoline)Pd complexes were carried out using QM/MM computations and a self-consistent reaction field (SCRF) solvation model. The computed isomer ratios and geometries are in good agreement with experimental NMR and X-ray data.