Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor

0384352 - ÚMCH 2013 RIV NL eng J - Článek v odborném periodiku
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
Grant CEP: GA ČR(CZ) GAP205/10/2280
Výzkumný záměr: CEZ:AV0Z40500505
Institucionální podpora: RVO:61389013
Klíčová slova: ethanolammonium cation * hexaarylbenzene-based receptor * complexation
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 1.957, rok: 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.
Trvalý link: http://hdl.handle.net/11104/0214037