Experimental and theoretical study on interaction of the potassium cation with antamanide (Articolo in rivista)

Type
Label
  • Experimental and theoretical study on interaction of the potassium cation with antamanide (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.chemphys.2014.02.002 (literal)
Alternative label
  • Makrlik, Emanuel; Vanura, Petr; Boehm, Stanislav; Ruzza, Paolo (2014)
    Experimental and theoretical study on interaction of the potassium cation with antamanide
    in Chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Makrlik, Emanuel; Vanura, Petr; Boehm, Stanislav; Ruzza, Paolo (literal)
Pagina inizio
  • 85 (literal)
Pagina fine
  • 88 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 433 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Czech Univ Life Sci; Institute of Chemical Technology Prague; Consiglio Nazionale delle Ricerche (CNR) (literal)
Titolo
  • Experimental and theoretical study on interaction of the potassium cation with antamanide (literal)
Abstract
  • On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium K+ (aq) + 1 center dot Na+ (nb) reversible arrow 1 center dot K+ (nb) + Na+ (aq) taking part in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (K+, 1 center dot Na+) = 0.2 +/- 0.1. Further, the stability constant of the 1 center dot K+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1 center dot K+) = 4.7 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1 center dot K+ was derived. In the resulting complex, the \"central'' cation K+ is bound by four bond interactions to the corresponding four carbonyl oxygen atoms of the parent ligand 1. Besides, the whole 1 center dot K+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1 center dot K+ complex was found to be -346.6 kJ/mol, confirming also the formation of this cationic species. (C) 2014 Elsevier B.V. All rights reserved. (literal)
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