Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study
Hikmat Ali Mohamad, Karwan O. Ali, Thomas A. Gerber, Eric C. Hosten
Abstract
ABSTRACT. A novel distorted square-planar palladium(II) complex of the type [Pd(Hdz)(PPh3)Cl], where (Hdz = dithizone mono deprotonate and PPh3 = triphenylphosphine), was synthesized in dichloromethane reactions between PdCl2 and a mixture of Hdz and PPh3. The new Pd(II) complex has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, and single-crystal X-ray diffraction. An X-ray diffraction study revealed the structure of this complex, indicating distorted square planar coordination geometry around the Pd(II) ion by N, S, P, and Cl donor atoms. XRD analysis has also shown that the Pd(II) complex contains one five-membered ring formed by the coordination of the Hdz ligand through the nitrogen and sulfur atoms to the palladium metal center. To comprehend the strength of nucleophilic and electrophilic attack between the ligands and metal ions, the natural bond orbital (NBO) was used. Finally, density functional theory (DFT) was used to show the molecular reactivity and stability of the ligands and palladium complex. KEY WORDS: Palladium(II), Dithizone mono deprotonated, Distorted square planar geometry, NBO analysis, DFT calculations Bull. Chem. Soc. Ethiop. 2022, 36(3), 617-626. \ DOI: https://dx.doi.org/10.4314/bcse.v36i3.11