Copper(II) and cobalt(II) complexes of 2,6-diacetylpyridine bis(O-methyloxime): A theoretical investigation

Özdemir N., Dayan O., Dincer M., Cetinkaya B.

JOURNAL OF STRUCTURAL CHEMISTRY, vol.53, no.2, pp.251-259, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 53 Issue: 2
  • Publication Date: 2012
  • Doi Number: 10.1134/s0022476612020072
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.251-259
  • Keywords: 2,6-diacetylpyridine bis(O-methyloxime), IR spectroscopy, ab initio calculations, molecular electrostatic potential, frontier molecular orbitals, EFFECTIVE CORE POTENTIALS, DENSITY-FUNCTIONAL THEORY, MOLECULAR CALCULATIONS, CATALYSTS, IRON, ENERGIES, ETHYLENE, LIGANDS, ATOMS, NA
  • Ondokuz Mayıs University Affiliated: Yes


The molecular geometries and vibrational frequencies of the title compounds in the ground state are calculated using the Hartree-Fock (HF) and density functional theory (DFT/B3LYP) methods with the LANL2DZ basis set and compared with the experimental data. The calculated results show that the optimized geometries can well reproduce the crystal structural parameters, and the theoretical vibrational frequencies show good agreement with the experimental values. The energetic behavior of the title compounds in solvent media is examined using the B3LYP method with the LANL2DZ basis set by applying the Onsager and polarizable continuum model (PCM). In addition, molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analyses of the title compounds are investigated by theoretical calculations.