caa a22 4500 445328428 CHVBK 20180317142729.0 cr unu---uuuuu 170323e20110901xx s 000 0 eng 10.1007/s10953-011-9727-x doi (NATIONALLICENCE)springer-10.1007/s10953-011-9727-x A Combined Experimental and Theoretical Study on the Complexation of Ag+ with a Hexaarylbenzene-Based Receptor [Elektronische Daten] [E. Makrlík, P. Toman, P. Vaňura, V. Kašička, R. Rathore] From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium Ag+(aq) + 1⋅Cs+(nb) ⇆ 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 log 10 K ex(Ag+, 1⋅Cs+) = −1.0±0.1. Further, the stability constant of the hexaarylbenzene-based receptor⋅Ag+ complex (abbreviation 1⋅Ag+) in nitrobenzene saturated with water, was calculated at a temperature of 25 °C: log 10 β nb(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-π interaction. Springer Science+Business Media, LLC, 2011 Hexaarylbenzene-based receptor nationallicence Silver cation nationallicence Complexation nationallicence Extraction nationallicence Stability constant nationallicence Water-nitrobenzene system nationallicence DFT nationallicence Complex structure nationallicence Makrlík E. Faculty of Applied Sciences, University of West Bohemia, Husova 11, 306 14, Pilsen, Czech Republic aut Toman P. Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovského sq. 2, 162 06, Prague 6, Czech Republic aut Vaňura P. Department of Analytical Chemistry, Institute of Chemical Technology, Technická 5, 166 28, Prague 6, Czech Republic aut Kašička V. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo sq. 2, 166 10, Prague 6, Czech Republic aut Rathore R. Department of Chemistry, Marquette University, P.O. Box 1881, 53201-1881, Milwaukee, WI, USA aut Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/8(2011-09-01), 1418-1426 0095-9782 40:8<1418 2011 40 10953 https://doi.org/10.1007/s10953-011-9727-x text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10953-011-9727-x text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Makrlík E. Faculty of Applied Sciences, University of West Bohemia, Husova 11, 306 14, Pilsen, Czech Republic aut NATIONALLICENCE 700 1- Toman P. Institute of Macromolecular Chemistry, Academy of Sciences of the Czech Republic, Heyrovského sq. 2, 162 06, Prague 6, Czech Republic aut NATIONALLICENCE 700 1- Vaňura P. Department of Analytical Chemistry, Institute of Chemical Technology, Technická 5, 166 28, Prague 6, Czech Republic aut NATIONALLICENCE 700 1- Kašička V. Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo sq. 2, 166 10, Prague 6, Czech Republic aut NATIONALLICENCE 700 1- Rathore R. Department of Chemistry, Marquette University, P.O. Box 1881, 53201-1881, Milwaukee, WI, USA aut NATIONALLICENCE 773 0- Journal of Solution Chemistry Springer US; http://www.springer-ny.com 40/8(2011-09-01), 1418-1426 0095-9782 40:8<1418 2011 40 10953 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer