ArticleChemphyschem : a European journal of chemical physics and physical chemistry2020
Theoretical Insights into Specific Ion Effects and Strong-Weak Acid-Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.
Article in Chemphyschem : a European journal of chemical physics and physical chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 39 citations in OpenAlex.
- Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents.Frontiers in chemistry · 2022Article
- Long-Range Electrostatic Colloidal Interactions and Specific Ion Effects in Deep Eutectic Solvents.Journal of the American Chemical Society · 2021Article
- Theoretical Insights into Specific Ion Effects and Strong-Weak Acid-Base Rules for Ions in Solution: Deriving the Law of Matching Solvent Affinities from First Principles.Chemphyschem : a European journal of chemical physics and physical chemistry · 2020Article
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2 authors at 2 institutions in 2 countries.
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Abstract
We present a detailed study of specific ion effects, volcano plots and the law of matching solvent affinities by means of a conceptual density functional theory (DFT) approach. Our results highlight that specific ion effects and the corresponding implications on the solvation energy are mainly due to differences in the electric chemical potentials and chemical hardnesses of the ions and the solvent. Our approach can be further used to identify reliable criteria for the validity of the law of matching solvent affinities. Basic expressions are derived, which allow us to study the limiting conditions for this empirical observation with regard to matching chemical reactivity indices. Moreover, we show that chaotropic and kosmotropic concepts and their implications for the stability of ion pairs are directly related to a generalized strong and weak acids and bases (SWAB) principle for ions in solution, which is also applicable to rationalize the shape of volcano plots for different solvents. In contrast to previous assumptions, all empirical findings can be explained by the properties of local solvent-ion complexes which dominate the specific global behavior of ion pairs in solution.
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