Palladium(II) and platinum(II) complexes of a new imineoxime ligand – Structural, spectroscopic and DFT/time-dependent (TD) DFT studies

• An imineoxime and its Pd(II) and Pt(II) complexes were synthesized.
• Pd(II) complex has two polymorphs.
• Conformational analysis of the imineoxime was performed by DFT.
• Spectroscopic properties of the ligand and its complexes were studied by both experimental methods and DFT.
• NBO charges were studied using DFT calculations.

A new imineoxime compound, (1E,2E)-[(2-hydroxyethyl)imino]-2-phenyl-ethanal oxime (heipeoH) and its palladium(II) and platinum(II) complexes ([M(heipeo)2]) have been synthesized and characterized by elemental analysis, IR, NMR, UV–vis, mass spectra and X-ray diffraction. The geometry of heipeoH was optimized by both B3LYP with 6-311++G(d,p) and LANL2DZ basis sets, while the molecular structures of both complexes obtained from X-ray diffraction were compared with the optimized geometries using the B3LYP with the LANL2DZ basis set. In addition, the quantum chemical studies of title compounds have been carried out to correlate geometry and spectroscopic properties such as electronic, vibrational and NMR chemical shifts. The atomic charges of the title compounds were calculated by natural bond orbital (NBO) analysis.

X-ray structures of two polymorphs of [Pd(heipeo)2].Figure optionsDownload as PowerPoint slide