A palladium(II) complex containing both carbonyl and imine oxime ligands: crystal structure, experimental and theoretical UV-vis, IR and NMR studies.

A new palladium(II) complex, [Pd(ppeieo)(inap)]·DMSO (ppeieo=(1E,2E)-phenyl-[(1-phenylethyl)imino]-ethanal oxime and inap=isonitrosoacetophenone) has been synthesized and characterized by elemental analysis, UV-vis, IR, NMR. X-ray diffraction analysis of the DMSO solvate of the complex shows that the palladium(II) ion is coordinated in a distorted square-planar geometry by ppeieo and inap, which is formed during the hydrolysis of ppeieo. DFT (B3LYP/LANL2DZ) calculations on the complex have been carried out to correlate geometry and spectroscopic properties such as electronic, vibrational and NMR chemical shifts. The complete vibrational frequency assignments were made and the calculation results were applied to simulate infrared spectra of the title compound which shows good agreement with observed spectra. The calculated HOMO and LUMO energies show that several transitions including the π→π(*) and charge transfer occur within the molecule. The chemical shifts reasonably correspond to the calculated spectra.