Ruthenium(II) polypyridyl complexes are being tested as potential anticancer agents in different therapies, which include conventional chemotherapy and light-activated approaches. A mechanistic study on a recently synthesized dual-action Ru(II) complex [Ru(bpy)₂(sora)Cl]⁺ is described here. It is characterized by two mono-dentate leaving ligands, namely, chloride and sorafenib ligands, which make it possible to form a di-aquo complex able to bind DNA. At the same time, while the released sorafenib can induce ferroptosis, the complex is also able to act as a photosensitizer according to type II photodynamic therapy processes, thus generating one of the most harmful cytotoxic species, ¹O₂. In order to clarify the mechanism of action of the drug, computational strategies based on density functional theory are exploited. The photophysical properties of the complex, which include the absorption spectrum, the kinetics of ISC, and the character of all the excited states potentially involved in ¹O₂ generation, as well as the pathway providing the di-aquo complex, are fully explored. Interestingly, the outcomes show that light is needed to form the mono–aquo complex, after releasing both chloride and sorafenib ligands, while the second solvent molecule enters the coordination sphere of the metal once the system has come back to the ground-state potential energy surface. In order to simulate the interaction with canonical DNA, the di-aquo complex interaction with a guanine nucleobase as a model has also been studied. The whole study aims to elucidate the intricate details of the photodissociation process, which could help with designing tailored metal complexes as potential anticancer agents.

Spent lithium‐ion batteries represent a growing environmental challenge, yet their transition‐metal‐rich cathodes remain largely underutilized as functional materials. We report a direct upcycling strategy in which LiCoO ₂ cathodes recovered from end‐of‐life smartphones are transformed into efficient heterogeneous catalysts via a single‐step oxidative calcination (600 °C, 6 h, air). The resulting material retains a predominantly layered Li _{1− x} CoO ₂ structure with a minor spinel‐like phase formed during treatment. This reconstructed fraction significantly enhances cobalt reducibility, introducing a low‐temperature reduction feature absent in the untreated precursor. Under 20 bar H ₂ at 180 °C, the catalyst selectively converts furfural to furfuryl alcohol at short reaction times, while prolonged reaction promotes further hydrogenation to tetrahydrofurfuryl alcohol, enabling tunable selectivity. Compared with the untreated precursor and commercial references, the calcined material shows markedly improved catalytic activity. Computational simulations reveal that the spinel‐like phase provides the most favorable adsorption and activation of furfural, identifying it as the dominant catalytic motif. Catalyst deactivation is reversible, and activity is largely restored by a simple recalcination step. These results establish spent LiCoO ₂ cathodes as readily accessible cobalt‐based catalysts for upgrading biomass‐derived platform molecules, providing a circular route that couples battery‐waste valorization with sustainable chemical manufacturing.

A combined mechanistic and photophysical investigation of the dual-function photosensitizer DANO and its photoproduct DAPS was carried out using DFT and TDDFT approaches.