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A novel metal complex of acyl thiocarbamide ligand has been synthesized to study the biological activity of this metal complex. These compounds show a wide variety of biological applications, such as antiviral, antibacterial, antifungal and antitubercular. The presence of nitrogen and sulfur donor atoms provides a multitude of bonding possibilities, which enables them to act as versatile ligands. So the novel acyl thiocarbamide ligand was synthesized by reacting potassium thiocyanate with the derivatives of acid chlorides and substituted anilines. Then metal complex was prepared by reacting synthesized acyl thiocarbamide ligand with metal salts in methanol. The obtained products were characterized by FTIR spectroscopy and DFT study. Energies and distribution of charge on molecular structure was calculated through DFT study. Nickel based acyl thiocarbamide such as: 1-(4-nitrophenyl)-3-(3-methoxy benzoyl) thiocarbamide has highest bioactivity against antimicrobial and have been assayed against gram negative strains including Enterobacter aerogenes and salmonella typhimurium. The coordination between acylthiocarbamide derivatives proceeded by an exchange reaction, which involved deprotonation of the acyl thioureido group of the ligands during the complexes formation.
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