Density functional investigation of the molecular structures, vibrational spectra and molecular properties of sulfonated pyridyl imine ligands and their palladium complexes

Eryurek M., BAYARI S. H., YÜKSEL D., Hanhan M. E.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, vol.1013, pp.109-115, 2013 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1013
  • Publication Date: 2013
  • Doi Number: 10.1016/j.comptc.2013.03.011
  • Journal Name: COMPUTATIONAL AND THEORETICAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.109-115
  • Keywords: Pyridyl-imine-palladium complexes, DFT, Vibrational, HOMO-LUMO, CROSS-COUPLING REACTIONS, ETHYLENE POLYMERIZATION, THEORETICAL PREDICTION, PLATINUM(II) COMPLEXES, CATALYST PRECURSORS, PHENYLBORONIC ACID, FORCE-FIELD, SUZUKI, HECK, HARDNESS
  • Hacettepe University Affiliated: Yes

Abstract

The equilibrium geometries and harmonic vibrational frequencies of the sulfonated pyridyl-imine ligands (L1-L6) and their palladium (II) complexes (C1-C6) were calculated using density functional theory at the B3LYP level. The complete vibrational assignments of ligand L1, and its palladium (II) complex Cl, were performed based on the total energy distribution (TED) of the vibrational modes and the calculated isotopic frequency shifts.