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

Kaya Y., Icsel C., YILMAZ V. T., Buyukgungor O.

JOURNAL OF MOLECULAR STRUCTURE, vol.1095, pp.51-60, 2015 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1095
  • Publication Date: 2015
  • Doi Number: 10.1016/j.molstruc.2015.04.024
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.51-60
  • Keywords: Hydrazone oxime, Imine oxime, Linkage isomerism, DFT calculations, AB-INITIO, MATRIX-ISOLATION, CONFORMATIONAL-ANALYSIS, VIBRATIONAL ANALYSIS, CRYSTAL-STRUCTURE, DFT CALCULATIONS, LIGAND-EXCHANGE, GAS-PHASE, SPECTRA, ISOMERS
  • Karadeniz Technical University Affiliated: No

Abstract

Acetyl 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. (C) 2015 Elsevier B.V. All rights reserved.