Büyükgüngör, Orhan2024-03-202024-03-202015-09-05Kaya, Y. vd. (2015). "Structural, spectroscopic and quantum chemical studies of acetyl hydrazone oxime and its palladium(II) and platinum(II) complexes". Journal of Molecular Structure, 1095, 51-60.0022-28601872-8014https://www.sciencedirect.com/science/article/pii/S0022286015003543https://hdl.handle.net/11452/40511Acetyl hydrazone oxime, [(1E,26)-2-(hydroxyimino)-1 phenylethylidene]acetohydrazone (hipeahH(2)) and its palladium(II) and platinum(II) complexes, [M(hipeahH)(2)] (M = Pd-II and Pt-II), 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 hipeahH(2) 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.eninfo:eu-repo/semantics/closedAccessChemistryHydrazone oximeImine oximeLinkage isomerismDFT calculationsAB-initioMatrix-isolationConformational-analysisVibrational analysisCrystal-structureDFT calculationsLigand-exchangeGas-phaseSpectraIsomersDensity functional theoryGround stateIsomersLigandsPalladiumPlatinumQuantum chemistryStereochemistrySynthesis (chemical)X ray diffraction analysisCoordination behaviorDFT calculationHydrazonesMolecular geometriesQuantum chemical studiesUV-Vis spectrometryPalladium compoundsArticle0003561056000072-s2.0-8492945650751601095https://doi.org/10.1016/j.molstruc.2015.04.024Chemistry, physicalIsonitrosoacetophenone; Oximes; Acetaldoxime