Combined theoretical and experimental study of the complexation of a hexaarylbenzene-based receptor with the potassium cation

0385776 - ÚOCHB 2013 RIV US eng J - Journal Article
Ehala, Sille - Toman, Petr - Makrlík, E. - Rathore, R. - Kašička, Václav
Combined theoretical and experimental study of the complexation of a hexaarylbenzene-based receptor with the potassium cation.
Journal of Solution Chemistry. Roč. 41, č. 10 (2012), s. 1812-1824. ISSN 0095-9782. E-ISSN 1572-8927
R&D Projects: GA ČR(CZ) GA203/08/1428; GA ČR(CZ) GA203/09/0675; GA ČR(CZ) GAP205/10/2280
Grant - others:GA FŽP ČZU(CZ) 42900/1312/3114
Institutional research plan: CEZ:AV0Z40550506; CEZ:AV0Z40500505
Keywords : density functional theory * affinity capillary electrophoresis * hexaarylbenzene derivatives
Subject RIV: CB - Analytical Chemistry, Separation
Impact factor: 1.128, year: 2012

Non-covalent interactions of the hexaarylbenzene-based receptor (R) with potassium cation have been investigated. Employing quantum mechanical density functional theory (DFT) calculations, the most probable structure of the KR+ complex species was elucidated. The strength of the KR+ complex was evaluated experimentally by affinity capillary electrophoresis. From the dependence of the effective electrophoretic mobility of the receptor R on the concentration of potassium ion in the background electrolyte, the thermodynamic binding (stability, association) constant (KKR) of the KR+ complex in methanol was evaluated as log10 KKR = 3.20 +/- 0.22.
Permanent Link: http://hdl.handle.net/11104/0215407