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

Type
Label
  • Experimental and theoretical study on interaction of the barium 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.molstruc.2014.02.009 (literal)
Alternative label
  • Makrlik, Emanuel; Boehm, Stanislav; Vanura, Petr; Ruzza, Paolo (2014)
    Experimental and theoretical study on interaction of the barium cation with antamanide
    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
  • 61 (literal)
Pagina fine
  • 64 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 1065 (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
  • Experimental and theoretical study on interaction of the barium cation with antamanide (literal)
Abstract
  • By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Ba2+(aq) + 1.Sr2+(nb) reversible arrow 1.Ba2+(nb) + Sr2+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was determined as logK(ex) (Ba2+, 1.Sr2+) = 0.2 0.1. Further, the stability constant of the 1.Ba2+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.Ba2+) = 8.8 +/- 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.Ba2+ was derived. In the resulting complex, the \"central\" cation Ba2+ is bound by six bond interactions to the corresponding six carbonyl oxygen atoms of the parent ligand 1. The interaction energy of the considered 1.Ba2+ complex was found to be -964.9 kJ/mol, confirming the formation of this cationic species as well. (C) 2014 Elsevier B.V. All rights reserved. (literal)
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