Exploring chemical bonding and dissociation: Computational perspectives with transition metal and organometallic complexes

Through selected case studies, including Pt(PF3)4, Cr(CO)6, Fe(CO)5, [Fe(CO)4]2- , Fe(CO)3(NO)−, Mn(CO)5(NCS), as well as other systems, we demonstrate how variations in ligand number, geometry, and electronic character (e.g., σ donation versus π* backdonation) decisively influence both the ground and excited state reactivity. These case studies underscore that modern computational techniques foster a detailed, chemically insightful understanding of bonding phenomena, offering the ability to predict dissociative behavior and guide the design of functional transition metal and organometallic complexes.