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

Eryurek, Meral; BAYARI, SEVGİ; YÜKSEL, DİLEK; Hanhan, M.

doi:10.1016/j.comptc.2013.03.011

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

Atıf İçin Kopyala

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

COMPUTATIONAL AND THEORETICAL CHEMISTRY, cilt.1013, ss.109-115, 2013 (SCI-Expanded)

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.