Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion

0364855 - ÚOCHB 2012 RIV DE eng J - Článek v odborném periodiku
Ehala, Sille - Toman, Petr - Rathore, R. - Makrlík, E. - Kašička, Václav
Affinity capillary electrophoresis and quantum mechanical calculations applied to the investigation of hexaarylbenzene-based receptor binding with lithium ion.
Journal of Separation Science. Roč. 34, č. 18 (2011), s. 2433-2440. ISSN 1615-9306. E-ISSN 1615-9314
Grant CEP: GA ČR(CZ) GA203/08/1428; GA ČR(CZ) GA203/09/0675; GA AV ČR 1ET400500402
Výzkumný záměr: CEZ:AV0Z40550506; CEZ:AV0Z40500505
Klíčová slova: affinity capillary electrophoresis * binding constant * hexaarylbenzene-based receptor
Kód oboru RIV: CB - Analytická chemie, separace
Impakt faktor: 2.733, rok: 2011

Two complementary approaches, affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations, were applied for quantitative characterization and structure elucidation of the complex between hexaarylbenzene-based receptor R and lithium ion Li+. Firstly, by means of ACE, the apparent binding constant of LiR+ complex in methanol was determined. Secondly, the most probable structures of nonhydrated LiR+ and hydrated LiR+3H2O complexes were derived by DFT calculations.
Trvalý link: http://hdl.handle.net/11104/0200228