Protonation of antamanide: Experimental and theoretical study (Articolo in rivista)

Type
Label
  • Protonation of 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.molliq.2014.03.019 (literal)
Alternative label
  • Makrlik, Emanuel; Boehm, Stanislav; Vanura, Petr; Ruzza, Paolo (2014)
    Protonation of antamanide: Experimental and theoretical study
    in Journal of molecular liquids (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Makrlik, Emanuel; Boehm, Stanislav; Vanura, Petr; Ruzza, Paolo (literal)
Pagina inizio
  • 163 (literal)
Pagina fine
  • 166 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 196 (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 University of Life Sciences Prague; Institute of Chemical Technology Prague; Consiglio Nazionale delle Ricerche (CNR) (literal)
Titolo
  • Protonation of antamanide: Experimental and theoretical study (literal)
Abstract
  • On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq) + 1. Na+(nb) =1.H3O+(nb) + Na+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex, (H3O+, 1.Na+) = -0.4 +/- 0.1. Further, the stability constant of the 1.H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.H3O+) = 5.7 +/- 0.2. Finally, by using quantum mechanical OFT calculations, the most probable structure of the cationic complex species 1.H3O+ was derived. In the resulting complex, the \"central\" cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand I. Besides, the whole 1.H3O+ complex structure is stabilized by two intramolecular H-bonds. The interaction energy of the considered 1.H3O+ complex was found to be -458.7 kJ/mol, confirming also the formation of this cationic species. (C) 2014 Elsevier B.V. All rights reserved. (literal)
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