Extraction and DFT study on the complexation of the TRIS+ cation with a hexaarylbenzene-based receptor

0389039 - ÚMCH 2013 RIV SI eng J - Článek v odborném periodiku
Makrlík, E. - Toman, Petr - Vaňura, P. - Rathore, R.
Extraction and DFT study on the complexation of the TRIS+ cation with a hexaarylbenzene-based receptor.
Acta Chimica Slovenica. Roč. 59, č. 4 (2012), s. 944-948. ISSN 1318-0207. E-ISSN 1580-3155
Grant CEP: GA ČR(CZ) GAP205/10/2280
Výzkumný záměr: CEZ:AV0Z40500505
Institucionální podpora: RVO:61389013
Klíčová slova: TRIS+ * hexaarylbenzene–based receptor * complexation
Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
Impakt faktor: 1.135, rok: 2012
http://acta.chem-soc.si/59/59-4-944.pdf

From extraction experiments and γ-activity measurements, the exchange extraction constant corresponding to the equilibrium TRIS+(aq) + 1.Cs+(nb) reversible arrow 1.TRIS+(nb) + Cs+(aq) taking place in the two–phase water–nitrobenzene system (TRIS+ = (HOCH2)3C–NH3 +, 1 = hexaarylbenzene – based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (TRIS+, 1.Cs+) = –2.0 ± 0.1. Further, the stability constant of the hexaarylbenzene – based receptor.TRIS+ complex (abbrev. 1.TRIS+) in nitrobenzene saturated with water was calculated for a temperature of 25 °C : log βnb (1.TRIS+) = 6.0 ± 0.2. By using quantum mechanical calculations, the most probable structure of the 1.TRIS+ complex species was solved. In this complex having C3 symmetry, the cation TRIS+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation – π interaction.
Trvalý link: http://hdl.handle.net/11104/0217940