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This project investigates the proton-coupled electron transfer (PCET) behavior of vanadium oxide clusters: V₁, V₂, V₄, and V₁₀. Using DFT, calculations were performed both on the isolated vanadate species and in the presence of organic cations H·4-Me₂AmPy⁺ and H·1-MeIm⁺. The aim is to understand how these cations affect the redox properties and PCET thermodynamics of the clusters. The dataset includes optimized geometries, electronic energies, and free energy profiles that map both stepwise and concerted PCET pathways, providing insights into how ion pairing may influence electron and proton dynamics.

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-2-82

This dataset derived results are published in:

Manuscript title: Bioactivity of Decavanadate Compounds: Can Their In Vitro and In Vivo Effects Be Assessed in a Simple Manner?

Journal: Inorg. Chem.

DOI: 10.1021/acs.inorgchem.5c03076