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Experimental and DFT study on the complexation of Zn2+ with valinomycin
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SYSNO ASEP 0330992 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Experimental and DFT study on the complexation of Zn2+ with valinomycin Author(s) Dybal, Jiří (UMCH-V) RID, ORCID
Makrlík, E. (CZ)
Vaňura, P. (CZ)Source Title Zeitschrift für Kristallographie - ISSN 0044-2968
Roč. 223, č. 8 (2009), s. 869-875Number of pages 7 s. Language eng - English Country DE - Germany Keywords valinomycin ; zinc ; complexation Subject RIV CD - Macromolecular Chemistry R&D Projects 1ET400500402 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40500505 - UMCH-V (2005-2011) UT WOS 000270615600005 DOI 10.1524/zpch.2009.5465 Annotation 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. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2010
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