ArticleThe journal of physical chemistry. B2025
Ion and Solvent Modulation of Ferrocene and Decamethylferrocene Oxidation Potentials in Organic Electrolytes as Predicted by Molecular Dynamics Simulations.
Article in The journal of physical chemistry. B, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- When Dielectric Constants Deceive: Interrogating Solvation in Ionic Liquids with Cyclic Voltammetry.The journal of physical chemistry. B · 2026Article
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3 authors.
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Abstract
Ferrocene is commonly used as an internal redox couple in electrochemical measurements. Therefore, understanding how the absolute oxidation potential of ferrocene is modulated by different solvents and ion concentrations is important for the comparison of experimental measurements between different electrochemical systems. While standard implicit solvation models may provide relatively good predictions in bulk solvents, they lack the ability to describe ion coordination effects that can substantially alter redox potentials in practical electrolyte systems. In this work, we utilize molecular dynamics simulations to compute absolute oxidation potentials for the ferrocene and decamethylferrocene redox couple in bulk solvents of water, acetonitrile, 1,2-dichloroethane, and trichloromethane, as well as organic electrolytes consisting of mixtures of [BMIM
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