Fotocorms de complexos metálicos: fundamentos e estudos baseados na teoria do funcional da densidade

Abstract

Although widely recognized for its toxicity, carbon monoxide (CO) has been investigated as a promising therapeutic agent. However, its clinical use is limited by the risks associated with uncontrolled inhalation. To overcome this limitation, carbon monoxide-releasing molecules (CORMs) have been developed, capable of storing and releasing CO in a controlled manner within biological systems. Among these, transition-metal-based photoCORMs - light-activated CO-releasing compounds - stand out for enabling temporal and spatial control of gas release. Nevertheless, most of these systems are activated by ultraviolet (UV) radiation, which is poorly penetrating and potentially harmful to tissues. As a result, there is growing interest in developing photoCORMs responsive to visible or near-infrared light, offering greater selectivity and safety. This text discusses the therapeutic aspects of CO, the role of metal carbonyl centers, mechanisms and strategies of CO release, recent advances in photoCORM development, and the contribution of Density Functional Theory (DFT) and its time-dependent extension (TD-DFT) to the understanding and rational design of new molecular structures.