ArticleJournal of the American Chemical Society2025
Structure over States: Planarity, Not Energy, Dictates Photoactivation in Ru(II) PACT Agents.
Article in Journal of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed.
- Subcellular photochemistry for precision spatial protein targeting.Nature reviews. Chemistry · 2026Review
- DFT Insights on Ligand Photodissociation Pathways in Ruthenium-Terpyridine Complexes:Inorganic chemistry · 2026Article
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Authors and funding
7 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Photoactivated chemotherapy (PACT) employs light to precisely control the activity of prodrugs, enabling spatial and temporal regulation of therapeutic effects while minimizing systemic toxicity. Transition-metal complexes, particularly Ru(II) polypyridyl compounds, have emerged as promising PACT agents due to their ability to undergo photodissociation via triplet excited states. However, rationalizing and predicting photosubstitution quantum yields remain challenging due to complex excited-state dynamics, solvent effects, and limitations of traditional modeling approaches. In this study, we synthesized nine Ru(II) complexes incorporating a monodentate thioether ligand, a terpyridine ligand, and various bidentate polypyridyl ligands. Upon red-light irradiation in aqueous solution, these complexes showed selective photosubstitution of the thioether by an aqua ligand. Despite similar absorption properties, these compounds exhibited markedly different photosubstitution quantum yields that static DFT calculations failed to explain. These modeling difficulties prompted us to develop a novel triplet-state molecular dynamics protocol using the GFN-xTB method, explicit solvation, and enhanced sampling techniques. Our approach enabled full simulations of the ligand exchange process on the triplet hypersurface and comparison to experimental data. It revealed that both
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Registered trials
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