Transfer Gibbs energies for ClO3-, BrO3-, IO3-, ClO4- and IO4- anions for water-methanol and water-propan-2-ol mixtures: Some quantum-chemical aspects of ionic solvation

Article abstract of DOI:10.1039/FT9969204935

The transfer Gibbs energies, Δ_trsG°, of KClO₃, KBrO₃, KIO₃, KClO₄, KIO₄ and the corresponding caesium salts have been obtained through gravimetric measurements of the solubility in aqueous mixtures with methanol (MeOH) and propan-2-ol (PrⁱOH) at 298.2 K. In addition, the solubility of Ph₄P(pic) (pic = picrate anion) as well as K(pic) and KBPh₄ and the corresponding caesium salts are reported in these mixtures at 298.2 K. Single-ion values of Δ_trsG° have been calculated using the tetraphenylphosphonium tetraphenylborate (TPTB) assumption. The semiempirical quantum-chemical AM1 method was used for calculations of interaction energy of BPh₄^- and Ph₄P⁺ with a series of five solvent molecules and energy demands associated with a deformation of these ions. Trends observed for Δ_trsG° are discussed in terms of specific ion-solvent interactions and the structural effect of solvent mixtures.

Full text of DOI:10.1039/FT9969204935

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