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Extraction and DFT study on the complexation of the sodium cation with dibenzo-18-crown-6
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SYSNO ASEP 0363234 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Extraction and DFT study on the complexation of the sodium cation with dibenzo-18-crown-6 Author(s) Makrlík, E. (CZ)
Toman, Petr (UMCH-V) RID, ORCID
Vaňura, P. (CZ)Source Title Acta Chimica Slovenica. - : Slovensko Kemijsko Drustvo - ISSN 1318-0207
Roč. 58, č. 2 (2011), s. 355-359Number of pages 5 s. Language eng - English Country SI - Slovenia Keywords sodium cation ; dibenzo-18-crown-6 ; complexation Subject RIV BM - Solid Matter Physics ; Magnetism R&D Projects GAP205/10/2280 GA ČR - Czech Science Foundation (CSF) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000292536600022 Annotation From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Na+(aq) + A–(aq) + 1(nb) reversible arrow 1.Na+(nb) + A–(nb) taking place in the two–phase water–nitrobenzene system (A– = picrate, 1 = dibenzo-18-crown-6; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as was log Kex (1.Na+, A–) = 1.7 ± 0.1. Further, the stability constant of the complex 1.Na+ in nitrobenzene saturated with water calculated for a temperature of 25 °C: log βnb (1.Na+) = 6.9 ± 0.1. Finally, by using quantum mechanical DFT calculations, the most probable structures of the resulting complex were solved. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2012 Electronic address http://acta.chem-soc.si/58/58-2-355.pdf
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