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

Kaya Y., İÇSEL YILMAZ 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
  • Ondokuz Mayıs University Affiliated: Yes

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.