Structural, spectroscopic and quantum chemical studies of acetyl hydrazone oxime and its palladium(II) and platinum(II) complexes

•An acetyl hydrazone oxime and its Pd(II) and Pt(II) complexes were synthesized.•The compounds have been characterized by UV–vis, IR, NMR, LC–MS and X-ray crystallography.•Linkage isomerism of palladium(II) and platinum(II) complexes were performed by DFT.•Theoretical UV–vis, IR and NMR spectra have been calculated using DFT.

Acetyl hydrazone oxime, [(1E,2E)-2-(hydroxyimino)-1-phenylethylidene]acetohydrazone (hipeahH2) and its palladium(II) and platinum(II) complexes, [M(hipeahH)2] (M = PdII and PtII), have been synthesized and characterized by elemental analysis, UV–vis IR, NMR and LC–MS techniques. X-ray diffraction analysis of [Pd(hipeahH)2] shows that the two hipeahH2 ligands are not equal; one of the ligands loses the hydrazone proton, while the other one loses the oxime proton, resulting in a different coordination behavior to form five- and six-membered chelate rings. The molecular geometries from X-ray experiments in the ground state were compared using the density functional theory (DFT) with the B3LYP method combined with the 6-311++G(d,p) basis set for the ligand and the LanL2DZ basis set for the complexes. Comprehensive theoretical and experimental structural studies on the molecule have been carried out by FT-IR, NMR and UV–vis spectrometry. In addition, the isomer studies of ligand and its complexes were made by DFT.

Graphical abstractAcetyl hydrazone oxime, [(1E,2E)-2-(hydroxyimino)-1-phenylethylidene]acetohydrazone (hipeahH2) and its palladium(II) and platinum(II) complexes have been synthesized and characterized. This paper reports structural and spectroscopic characterization of the hipeahH2 and its palladium(II) and platinum(II) complexes by using both experimental methods such as X-ray, UV–vis, IR and NMR, and DFT calculations.Figure optionsDownload full-size imageDownload as PowerPoint slide