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The workcontains a theoretical treatment of the preparedligand(3-{[(Z)-(4-nitrophenyl) methyli -dene]amino}-2-thioxoimidazolidin-4-one)[L] and their metal complexes[S1-S6]in the gas phase. Hyperchem-8 program has been used to determined structural geometries of ligand and their met-al complexes. The electrostatic potential(Ep)of the ligand was calculated,furthermore binding en-ergy(ΔEb),the heat of formation(ΔHf),vibration spectra and bond length for the ligand and their metal co -mplexes were calculated by PM3methods at 298K°. The theoretically calculateddata were agreed with those found experimentally. The antibacterial activity for free ligand and its metal complexes(S1-S6)were studied against two selected micro-organisms [(Staphylococcusau-reus) as gram positive]and [(Escherichiacoli)as gram negative]. The minimal inhibitory concen-trations(MIC)have been also studied to determine the low concentration for inhibition. The anti-biotics (Amoxcillin and Ampicillin) have been chosen to compare their activity with those of the new compounds. Furthermore the antif -ungal activity against two microorganisms (Candidaalbi-cans) and (Aspergillusflavus) were studied for all compounds. The results showed great activity of the complexes relative to that of free ligand.

Theoretical Study and Biological Activity of Co(II), Ni(II), Cu(II),Pd(II),Pt(IV) and Cd(II) Complexes with2-Thioxoimidazolidin-4-one Derivative