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Experimental and DFT study on the complexation of Zn2+ with valinomycin
- 1.0330992 - ÚMCH 2010 RIV DE eng J - Journal Article
Dybal, Jiří - Makrlík, E. - Vaňura, P.
Experimental and DFT study on the complexation of Zn2+ with valinomycin.
Zeitschrift für Kristallographie. Roč. 223, č. 8 (2009), s. 869-875. ISSN 0044-2968
R&D Projects: GA AV ČR 1ET400500402
Institutional research plan: CEZ:AV0Z40500505
Keywords : valinomycin * zinc * complexation
Subject RIV: CD - Macromolecular Chemistry
Impact factor: 1.006, year: 2009
From extraction experiments and gamma-activity measurements, the exchange extraction constant corresponding to the equilibrium Zn2+(aq) + 1.Sr2+(nb) equil. 1.Zn2+(nb) + Sr2+(aq) in the two-phase water (aq) – nitrobenzene (nb) system (1: valinomycin) was evaluated as -0.2 +/- 0.1. By using quantum mechanical DFT calculations, the most probable structure of the 1.Zn2+ complex species was predicted with the cation in the center of the coordination cavity formed by six ester carbonyls and binding energy of −359.5 kcal/mol.
Permanent Link: http://hdl.handle.net/11104/0176634
Number of the records: 1