Extraction and DFT study on the complexation of the cesium cation with dibenzo-21-crown-7

0361472 - ÚMCH 2012 RIV HU eng J - Článek v odborném periodiku
Makrlík, E. - Toman, Petr - Vaňura, P.
Extraction and DFT study on the complexation of the cesium cation with dibenzo-21-crown-7.
Journal of Radioanalytical and Nuclear Chemistry. Roč. 289, č. 3 (2011), s. 667-670. ISSN 0236-5731. E-ISSN 1588-2780
Grant CEP: GA ČR(CZ) GAP205/10/2280
Výzkumný záměr: CEZ:AV0Z40500505
Klíčová slova: cesium dibenzo-21-crown-7 * nitrobenzene * stability constant
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 1.520, rok: 2011

From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium of cesium cation and picrate in the two-phase water-nitrobenzene system was evaluated as 4.4. Further, the stability constant of the studied complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log beta = 6.3. Finally, by using quantum mechanical DFT calculations, the most probable structure of the resulting cationic complex species was solved.
Trvalý link: http://hdl.handle.net/11104/0006515