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A combined extraction and DFT study on the complexation of K+ with valinomycin
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SYSNO ASEP 0332179 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title A combined extraction and DFT study on the complexation of K+ with valinomycin Author(s) Makrlík, E. (CZ)
Dybal, Jiří (UMCH-V) RID, ORCID
Vaňura, P. (CZ)Source Title Monatshefte fur Chemie. - : Springer - ISSN 0026-9247
Roč. 140, č. 11 (2009), s. 1289-1292Number of pages 4 s. Language eng - English Country AT - Austria Keywords antibiotics ; macrocycles ; stability constant 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 000271503500004 DOI 10.1007/s00706-009-0178-7 Annotation The extraction constant corresponding to the equilibrium K+(aq) + 1.Cs+(nb) equil. 1.K+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system was evaluated as -0.9 +/- 0.1. By using DFT calculations, the most probable structure of the 1.K+ complex species was derived, with the valinomycin part stabilized by strong bond interactions of K+ with six ester carbonyl oxygen atoms. The calculated stabilization energy of the considered cationic complex species 1.K+ is -376.1 kJ/mol, confirming the very high stability of the complex. Workplace Institute of Macromolecular Chemistry Contact Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Year of Publishing 2010
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