Extraction and DFT study on the complexation of the sodium cation with dibenzo-18-crown-6

0363234 - ÚMCH 2012 RIV SI eng J - Journal Article
Makrlík, E. - Toman, Petr - Vaňura, P.
Extraction and DFT study on the complexation of the sodium cation with dibenzo-18-crown-6.
Acta Chimica Slovenica. Roč. 58, č. 2 (2011), s. 355-359. ISSN 1318-0207. E-ISSN 1580-3155
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505
Keywords : sodium cation * dibenzo-18-crown-6 * complexation
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.328, year: 2011
http://acta.chem-soc.si/58/58-2-355.pdf

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.
Permanent Link: http://hdl.handle.net/11104/0006527