A combined experimental and theoretical study on the complexation of Ag+ with a hexaarylbenzene-based receptor

0363239 - ÚMCH 2012 RIV US eng J - Článek v odborném periodiku
Makrlík, E. - Toman, Petr - Vaňura, P. - Kašička, Václav - Rathore, R.
A combined experimental and theoretical study on the complexation of Ag+ with a hexaarylbenzene-based receptor.
Journal of Solution Chemistry. Roč. 40, č. 8 (2011), s. 1418-1426. ISSN 0095-9782. E-ISSN 1572-8927
Grant CEP: GA ČR(CZ) GAP205/10/2280
Výzkumný záměr: CEZ:AV0Z40500505; CEZ:AV0Z40550506
Klíčová slova: hexaarylbenzene-based receptor * silver cation * complexation
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 1.415, rok: 2011

From extraction experiments and γ -activity measurements, the exchange extraction constant corresponding to the equilibrium Ag+(aq) + 1.Cs+(nb) reversible arrow 1.Ag+(nb) + Cs+(aq) taking part in the two-phase water–nitrobenzene system (where 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated to be log10 Kex(Ag+, 1.Cs+)=−1.0±0.1. Further, the stability constant of the hexaarylbenzenebased receptor.Ag+ complex (abbreviation 1.Ag+) in nitrobenzene saturated with water, was calculated at a temperature of 25 °C: log10 βnb(1.Ag+) = 5.5 ± 0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1.Ag+ complex species was solved. In this complex having C3 symmetry, the cation Ag+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene ring via cation–.pi. interaction.
Trvalý link: http://hdl.handle.net/11104/0199246