<p>As important catalysts, metal carbonyl complexes have received considerable attention in recent years owing to their ability to store and transport carbon monoxide that have been proven to function as antiinflammatory, antiapoptotic, and antiproliferative agents. In addition, imidazole/benzimidazole derivative molecules have been known to be bioactive owing to their antihypertensive, antiinflammatory, and antimicrobial properties. Combining these two bioactive species could be a good idea for possible synergistic effect. In this study, [Mn(CO)<sub>3</sub>(bpy)L]X (bpy =2,2-bipyridyl; X = PF<sub>6</sub>, SO<sub>3</sub>CF<sub>3</sub>, L = imidazole, N-methylimidazole, benzimidazole, N-benzylbenzimidazole, N-4-chlorobenzylbenzimidazole) complexes have been characterized electrochemically and related to CO-releasing properties. The molecules have been theoretically analyzed in terms of electronic transitions and spin-density plot in water, acetonitrile, and gas phase for having insight that promote CO-releasing and electroactivity characteristics. Antioxidant activity of the complexes has also been analyzed in order to gain a possible relationship with CO-releasing properties of the complexes.</p
