Experimental and computational studies of bis[bis(2-furyl)glyoximato]nickel(II)

ZÜLFİKAROĞLU A., YÜKSEKTEPE ATAOL Ç., Batı H., Buyukgungor O.

JOURNAL OF COORDINATION CHEMISTRY, vol.65, no.9, pp.1525-1538, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 65 Issue: 9
  • Publication Date: 2012
  • Doi Number: 10.1080/00958972.2012.675432
  • Journal Name: JOURNAL OF COORDINATION CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1525-1538
  • Keywords: vic-Dioxime, Ni(II) complex, Single crystal, Density functional theory, Vibrational assignment, TRANSITION-METAL-COMPLEXES, VIC-DIOXIME LIGAND, REDOX PROPERTIES, NI(II), CU(II), DERIVATIVES, COPPER(II), NICKEL(II), COBALT(II), EXCHANGE
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

Bis[bis(2-furyl)glyoximato]nickel(II) has been synthesized and characterized by infrared (IR), H-1-NMR, C-13-NMR, and UV-Vis spectroscopy, elemental analysis, and single-crystal X-ray diffraction. The new complex crystallizes in orthorhombic space group P-bcn. Mononuclear Ni-II complex has been obtained with 1 : 2 metal/ligand ratio. In addition to the crystal structure, the molecular geometry, vibrational frequencies, chemical shifts, molecular electrostatic potential, and frontier molecular orbital analysis of the title compound in the ground state have been calculated using the B3LYP/LANL2DZ and B3LYP/3-21G methods. The computed vibrational frequencies are used to determine the types of molecular motions associated with each of the observed experimental bands. IR analyses show that calculated O H stretching vibrations have lower value than experimental due to interligand O center dot center dot center dot H center dot center dot center dot O hydrogen bonds.