Selective determination of thorium in water using dual-wavelength β-correction spectrophotometry and the reagent 4-(2-pyridylazo)-resorcinol

The preferential selectivity of dicyclohexano-18-crown-6 (DCH18C6) for bivalent Sr(+2) ion over tetravalent Th(+4) ion was investigated using generalized gradient approximated (GGA) BP86 and the hybrid B3LYP density functional, employing split valence plus polarization (SV(P)) and triple-zeta valence plus polarization (TZVP) basis sets in conjunction with the COSMO (conductor-like screening model) solvation approach. The calculated theoretical selectivity of DCH18C6 for Sr(+2) ion over Th(+4) ion was found to be in accord with the selectivity for Sr(+2) ion over Th(+4) ion observed when performing liquid-liquid extraction experiments in different organic solvents. While 1:1(M:L) stoichiometric complexation reactions can be used to predict the preferential selectivity of Sr(2+) ion over Th(4+) ion, the results obtained are not consistent with the experimental results observed upon increasing the dielectric constant of the solvent. The calculated theoretical gas-phase data for the free energy of complexation, ∆G, fail to explain the selectivity for Sr(+2) ion over Th(+4) ion. However, when 1:2 (M:L) stoichiometric complexation reactions (reported in previous X-ray crystallography studies) are considered, correct and consistent results for the selectivity for Sr(+2) ion over a wide range of dielectric constants are predicted. The distribution constant for Sr(2+) and Th(4+) ions was found to gradually increase with increasing dielectric constant of the organic solvent, and was found to be highest in nitrobenzene. The selectivity data calculated from ∆∆G ext are in excellent agreement with the results obtained from solvent extraction experiments.

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Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an aqueous phase to organic phases with different dielectric constants

Boda

Joshi

Ali

et al. 2013

J Mol Model

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Preconcentration procedure using vortex-assisted liquid–liquid microextraction for the fast determination of trace levels of thorium in water samples

Zolfonoun¹,

Salahinejad

2013

J Radioanal Nucl Chem

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Determination of thorium(IV) in real samples by spectrophotometry after micelle-mediated cloud point extraction

El-Hay

Gouda

2016

J Radioanal Nucl Chem

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Selective determination of thorium in water using dual-wavelength β-correction spectrophotometry and the reagent 4-(2-pyridylazo)-resorcinol

Cited by 5 publications

References 25 publications

Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an aqueous phase to organic phases with different dielectric constants

Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr+2 ion over Th+4 ion during extraction from an aqueous phase to organic phases with different dielectric constants

Preconcentration procedure using vortex-assisted liquid–liquid microextraction for the fast determination of trace levels of thorium in water samples

Determination of thorium(IV) in real samples by spectrophotometry after micelle-mediated cloud point extraction

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