Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study (Articolo in rivista)

Type
Label
  • Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study (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.molstruc.2014.01.089 (literal)
Alternative label
  • Makrlik, Emanuel; Boehm, Stanislav; Vanura, Petr; Ruzza, Paolo (2014)
    Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study
    in Journal of molecular structure (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Makrlik, Emanuel; Boehm, Stanislav; Vanura, Petr; Ruzza, Paolo (literal)
Pagina inizio
  • 107 (literal)
Pagina fine
  • 110 (literal)
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  • 1064 (literal)
Rivista
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  • 4 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Czech University of Life Sciences Prague; Institute of Chemical Technology Prague; Consiglio Nazionale delle Ricerche (CNR) (literal)
Titolo
  • Interaction of the univalent thallium cation with antamanide: Experimental and theoretical study (literal)
Abstract
  • On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Tl+(aq) + 1.Na+(nb) double left right arrow 1.Tl+ (nb) + Ne(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex, (Tl+, 1.Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1,Tl+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Tl+)= 4.5 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Tl+. was derived. In the resulting complex, the \"central\" cation Tl+ is bound by four bond interactions to the corresponding four carbonyl oxygen atoms of the parent ligand I. Besides, the whole 1.Tl+ complex structure is stabilized by two intramolecular hydrogen bonds. The interaction energy of the considered 1.Tl+ complex was found to be -359.0 kJ/mol, confirming also the formation of this cationic species. (C) 2014 Elsevier B.V. All rights reserved. (literal)
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