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- Title
Complexation of the cesium cation with nonactin: extraction and DFT study.
- Authors
Makrlík, E.; Toman, P.; Vaňura, P.
- Abstract
From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Cs(aq) + A(aq) + 1(nb) ⇔ 1·Cs(nb) + A(nb) taking place in the two-phase water-nitrobenzene system (A = picrate, 1 = nonactin; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K ( 1·Cs,A) = 2.8 ± 0.1. Further, the stability constant of the 1·Cs complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log β ( 1·Cs) = 4.7 ± 0.1. Finally, by using quantum-mechanical DFT calculations, the most probable structure of the resulting cationic complex species 1·Cs was derived.
- Subjects
CESIUM isotopes; CATIONS; NONACTIN; DENSITY functionals; RADIOACTIVITY; CHEMICAL equilibrium; AQUEOUS solutions; CHEMICAL stability
- Publication
Journal of Radioanalytical & Nuclear Chemistry, 2013, Vol 295, Issue 1, p615
- ISSN
0236-5731
- Publication type
Article
- DOI
10.1007/s10967-012-1871-2