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