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

It is important to determine molecular behavior of the hydrophilic nitrogen ligands in aqueous organometallic chemistry and as catalysts for the Suzuki cross-coupling reaction. Quantum chemical calculations of geometrical structures and vibrational wavenumbers of a series of sulfonated pyridyl imine ligands and Pd(II)-pyridyl imine complexes were carried out by density functional theory (DFT/B3LYP) method. Ionization energy, molecular hardness and electronegativity were derived from the calculated HOMO and LUMO energies and used to identify the differences in the stability and reactivity of studied compounds.