Extending the Marcus μ-Scale of Solvent Softness Using Conceptual Density Functional Theory and the Orbital Overlap Distance: Method and Application to Ionic Liquids

Mehmood, Arshad; Janesko, Benjamin G.

doi:10.1007/s10953-020-00973-5

Cited by 3 publications

(2 citation statements)

References 76 publications

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“…[2][3][4]7] Besides the modification of electrostatic theories by consideration of polarization, dispersion as well as solvation contributions, recent papers highlighted the benefits of a conceptual density functional theory (DFT) approach in order to study specific ion effects. [11,12,21,35,36] Conceptual DFT is an analytic approach which was often used to provide rationales for chemical principles, reaction mechanisms, chemical reactivities as well as molecular properties. [36][37][38][39][40][41][42][43][44][45][46] The validity of a modified conceptual DFT approach for the study of various ion properties in distinct solutions was recently demonstrated.…”

Section: Introductionmentioning

confidence: 99%

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

Miranda‐Quintana

Smiatek

2020

ChemPhysChem

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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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Section: Introductionmentioning

confidence: 99%

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

Miranda‐Quintana

Smiatek

2020

ChemPhysChem

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“…Solution synthesis of chalcogenide materials also lacks an understanding of the underlying processes during crystal growth; therefore, in the future, "panoramic synthesis" can be applied in principle to solution-based techniques as well. Apart from that, further expanding the library of soft solvents 169 will also promote the formation of novel chalcogenide materials. One of the challenges in solution chalcogenide growth is the limitation to chalcophile metal reagents, typically in metallic, salt, or oxide form, to obtain chalcogenide materials containing oxyphilic metals.…”

Section: ■ Conclusion and Outlookmentioning

confidence: 99%

Advances in Chalcogenide Crystal Growth: Flux and Solution Syntheses, and Approaches for Postsynthetic Modifications

Berseneva

Loye

2023

Crystal Growth & Design

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Chalcogenide-containing materials are important for the semiconductor and thermoelectric industries and are up-and-coming materials for superconductors, catalysis, and battery applications. Challenges in the synthesis of those materials emerge from the chalcogen’s volatility and from the tendencies of chalcogenide materials to react with even trace quantities of oxygen. Nonetheless, many techniques have been applied to the growth of chalcogenide single crystals, which are convenient for structure determinations and intrinsic property measurements. In the current perspective, we highlight flux crystal growth, solution syntheses, and a novel approach, single-crystal-to-single-crystal modifications, as convenient routes for the preparation of single-crystal chalcogenide materials and emphasize recent advances in those synthetic techniques that have resulted in novel chalcogenide materials classes and that exhibit important properties.

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An orbital-overlap complement to σ-hole electrostatic potentials

Mehmood,

Janesko

2025

Phys. Chem. Chem. Phys.

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Extending the Marcus μ-Scale of Solvent Softness Using Conceptual Density Functional Theory and the Orbital Overlap Distance: Method and Application to Ionic Liquids

Cited by 3 publications

References 76 publications

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

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

Advances in Chalcogenide Crystal Growth: Flux and Solution Syntheses, and Approaches for Postsynthetic Modifications

An orbital-overlap complement to σ-hole electrostatic potentials

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