Axial Ligand Effects on the Mechanism of Ru-CO Bond Photodissociation and Photophysical Properties of Ru(II)-Salen PhotoCORMs/Theranostics: A Density Functional Theory Study.

ABSTRACT: Density functional theory (DFT) calculations were employed to study a series of complexes of general formula [Ru(salen)(X)(CO)]^0/-1 (X = Cl^-, F^-, SCN^-, DMSO, Phosphabenzene, Phosphole, TPH, CN^-, N₃^-, NO₃^-, CNH^-, NHC, P(OH)₃, PF₃, PH₃). The effect of ligands X on the Ru-CO bond was quantified by the trans-philicity, Δσ¹³C NMR parameter. The potential of Δσ¹³C to be used as a probe of the CO photodissociation by Ru(II) transition metal complexes is established upon comparing it with other trans-effect parameters. An excellent linear correlation is found between the energy barrier for the Ru-CO photodis

SUBMITTER: Catevas N 

PROVIDER: S-EPMC11901629 | biostudies-literature | 2025 Mar

REPOSITORIES: biostudies-literature