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Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor
- 1.0384352 - ÚMCH 2013 RIV NL eng J - Journal Article
Makrlík, E. - Toman, Petr - Vaňura, P. - Rathore, R.
Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor.
Chemical Physics. Roč. 406, 8 October (2012), s. 86-90. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA ČR(CZ) GAP205/10/2280
Institutional research plan: CEZ:AV0Z40500505
Institutional support: RVO:61389013
Keywords : ethanolammonium cation * hexaarylbenzene-based receptor * complexation
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.957, year: 2012
From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1 . Cs+(nb) reversible arrow 1 . HL+(nb) + Cs+(aq) taking place in the two–phase water–nitrobenzene system (HL+ = ethanolammonium, 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1 . Cs+) = −1.1 ± 0.1. Further, the stability constant of the 1 . HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log βnb (1 . HL+) = 5.4 ± 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1 . HL+ complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1 . HL+, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of the parent receptor 1 via cation–π interaction.
Permanent Link: http://hdl.handle.net/11104/0214037
Number of the records: 1