Kimika Teorikoa Seminar: Mechanistic Insights into Ligand Photodissociation in Ru(II) Complexes for PACT Applications

DIPC Seminars

Speaker

Stefano Scoditti
DIPC

When

2025/06/13
10:00

Place

Faculty of Chemistry Auditorium

Host

Luca Salassa

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Ruthenium(II) complexes have emerged as promising candidates for phototherapeutic applications. They are primarily investigated for Photodynamic Therapy (PDT) and Photoactivated Chemotherapy (PACT). In PDT, light-triggered population of long-lived excited states (e.g. 3 MLCT or 3 LC) enables the efficient generation of reactive oxygen species (ROS), which induce cellular oxidative stress. Conversely, PACT requires 3 MLCT- 3 MC conversion and the subsequent population of 3 MC states, as these have dissociative character and can promote the release of bioactive ligands and/or the formation of reactive Ru-aqua species. Therefore, the predominance of PDT or PACT activity depends on 3 MLCT- 3 MC energy barriers and excited-state lifetimes. Understanding these excited-state pathways helps optimize photodissociation efficiency and Density Functional Theory (DFT) is a reliable method for studying photochemical reactions. The topic of this seminar is the computational investigation of photodissociation mechanisms in Ru(II)-acetonitrile complexes, focusing on how 3 MLCT- 3 MC conversion, ligand release, and subsequent water coordination influence their photochemical efficiency as PACT agents.