Ni(II) Metal Complexes with 1-Phenylsemicarbazide and Phosphine Ligands: Synthesis, Characterization and Computational Studies
DOI:
https://doi.org/10.31530/cjnst.2026.2.2.5Keywords:
Computational Studies, Antibacterial activity, Ni(II) complexes, 1-Phenyl semicarbazide, PhosphinesAbstract
Background: In coordination chemistry, the derivatives of semicarbazide ligand are more attractive ligands due to variable coordination mode as well as its capacity to synthesize stable complexes via its nitrogen and carbonyl oxygen donor atoms.
Aims: This study describes the synthesis, characterization, biological evaluation, and computational calculation of a new series Ni(II) mixed-ligand complexes involving 1-phenylsemicarbazide (PSCH) and some tertiary phosphine ligands.
Methodology: A one-pot synthetic approach was used for the synthesis of a series of five Ni(II) complexes, [NiCl(PSC)(PPh3)] (1), [Ni(PSC)(dppm)]Cl (2), [Ni(PSC)(dppe)]Cl (3), [Ni(PSC)(dppp)]Cl (4), and [Ni(PSC)(dppf)]Cl (5). The complexes were characterized by FT-IR, ¹H and ³¹P{¹H} NMR, UV–Vis spectroscopy, CHN elemental analysis, magnetic susceptibility, and molar conductivity measurements. Antibacterial properties of the complexes were examined against Gram-positive Staphylococcus aureus and Gram-negative Escherichia coli. Density functional theory (DFT), natural bond orbital (NBO), and molecular electrostatic potential (MEP) studies were employed to elucidate electronic properties and chemical reactivity.
Results: Spectroscopic and physicochemical characterization suggests a square-planar geometry of all the synthesized Ni(II) coordination compounds. Computational studies revealed that complex 4 displayed better stability and lower reactivity, however complex 1 exhibited higher reactivity and lower stability. Antibacterial results established that complex 3 displayed the greatest antibacterial activity toward both bacterial strains.
Conclusion: Successful synthesis and characterization of several new mixed-ligand Ni(II) complexes involving PSC- and some tertiary phosphine ligands was achieved. A distorted square-planar geometry for the complexes was suggested as a result of the characterization data and computational investigations, which also suggested possible structure–stability–activity relationships pertinent to future biological investigations.
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