Novel palladium(II) complex derived from mixed ligands of dithizone and triphenylphosphine synthesis, characterization, crystal structure, and DFT study

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 a mixture Hdz PPh3. The new Pd(II) has been identified by FT-IR, electronic spectra, DFT calculations, molar conductivity, single-crystal X-ray diffraction. An diffraction study revealed structure this complex, indicating square planar coordination geometry around ion N, S, P, Cl donor atoms. XRD analysis also shown that contains one five-membered ring formed ligand through nitrogen sulfur atoms to palladium metal center. To comprehend strength nucleophilic electrophilic attack ligands ions, natural bond orbital (NBO) used. Finally, density functional theory (DFT) used show molecular reactivity stability complex.
 
 KEY WORDS: Palladium(II), Dithizone deprotonated, Distorted geometry, NBO analysis, calculations
 Bull. Chem. Soc. Ethiop. 2022, 36(3), 617-626. \
 DOI: https://dx.doi.org/10.4314/bcse.v36i3.11