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

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

JOURNAL OF ORGANOMETALLIC CHEMISTRY, vol.752, pp.83-90, 2014 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 752
  • Publication Date: 2014
  • Doi Number: 10.1016/j.jorganchem.2013.12.011
  • Journal Name: JOURNAL OF ORGANOMETALLIC CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Index Chemicus (IC)
  • Page Numbers: pp.83-90
  • Keywords: Imineoxime, Coordination compound, Crystal structure, DFT calculation, DENSITY-FUNCTIONAL THEORY, CRYSTAL-STRUCTURE, MATRIX-ISOLATION, VIBRATIONAL ANALYSIS, SPECTRA, ACID, CHEMISTRY, EXCHANGE, NI(II), FORMALDOXIME
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

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. (C) 2013 Elsevier B. V. All rights reserved.