Počet záznamů: 1

A combined extraction and DFT study on the complexation of K+ with valinomycin

  1. 1.
    0332179 - UMCH-V 2010 RIV AT eng J - Článek v odborném periodiku
    Makrlík, E. - Dybal, Jiří - Vaňura, P.
    A combined extraction and DFT study on the complexation of K+ with valinomycin.
    Monatshefte fur Chemie. Roč. 140, č. 11 (2009), s. 1289-1292 ISSN 0026-9247
    Grant CEP: GA AV ČR 1ET400500402
    Výzkumný záměr: CEZ:AV0Z40500505
    Klíčová slova: antibiotics * macrocycles * stability constant
    Kód oboru RIV: CD - Makromolekulární chemie
    Impakt faktor: 1.312, rok: 2009

    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.
    Trvalý link: http://hdl.handle.net/11104/0005538