Synthesis, Characterization, Computational Evaluation, CO-Releasing Properties, and Molecular Docking Interactions of New [Mn(CO)₃(bpy)L]PF₆‑Type Molecules.

ABSTRACT: Designing CO-releasing molecules, which store, transport, and release carbon monoxide in the target tissue, has accelerated since scientists revealed that carbon monoxide is one of the transmitters and could be effective in treatment procedures. The most important candidates for this task are metal carbonyl complexes. In this study, [Mn-(CO)₃(bpy)-L]-PF₆-type metal carbonyl complexes were synthesized and characterized and the CO-releasing activities of these molecules were investigated. In addition, the optimization and theoretical analysis of the molecules were performed with DFT/TDDFT-based calculation methods. DFT computations at the B3LYP/6-311G-(d,p)/LANL2DZ level were performed to assign vibrational modes and NMR shifts following geometry optimization and confir

SUBMITTER: Onbas SC 

PROVIDER: S-EPMC12290954 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature