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, cilt.1013, ss.109-115, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1013
  • Basım Tarihi: 2013
  • Doi Numarası: 10.1016/j.comptc.2013.03.011
  • Dergi Adı: COMPUTATIONAL AND THEORETICAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.109-115
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Evet

Özet

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.