Interpretation by the solvophobic theory on the linear additive representation of the logarithm of ion-pair extraction constant with individual contribution of cation, anion, and organic solvent

Article Abstract:

A theoretical basis is given for the linear additive representation of the logarithm of ion-pair solvent extraction constant (K(sub ex)) in terms of logarithmic values of three individual extraction constants for cation, anions, and organic solvents constituting ion-pair extraction systems. It is concluded that the thermodynamic cycle model based on the solvophobic theory provides an essential framework for the theoretical interpretation of the mechanism of the ion-pair extraction.

Organic solvents

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Ab initio quantum chemical studies of the pKa's of hydroxybenzoic acids in aqueous solution with special reference to the hydrophobicity of hydroxybenzoates and their binding to surfactants

Article Abstract:

A study was conducted to analyze the thermodynamic stabilities of benzoic, o-, m-, and p-hydroxybenzoic, and acetic acids and their conjugate bases in gas phase and aqueous solution. The electronic structure computations were performed at the Hartree-Fock SCF and MP2 levels of theory. Experimental results indicated the existence of strong molecular hydrogen bonds in o-hydroxybenzoic acid and its anion.

Acetic acid, Quantum chemistry, Benzoic acid

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A novel approach to solvation time scale in nonpolar solvents via instability of solvent density modes

Article Abstract:

The results from linear stability analysis predicted for two long time scales for normal nonpolar and supercritical fluids are presented. The findings provide insight into molecular processes underlying solvation dynamics and solvent rearrangement around a solute.

Solvation

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