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  • 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 %22central%22 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.
  • 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 %22central%22 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. (en)
Title
  • Experimental and theoretical study on interaction of the barium cation with antamanide
  • Experimental and theoretical study on interaction of the barium cation with antamanide (en)
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  • Experimental and theoretical study on interaction of the barium cation with antamanide
  • Experimental and theoretical study on interaction of the barium cation with antamanide (en)
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  • RIV/60461373:22810/14:43897070!RIV15-MSM-22810___
http://linked.open...avai/riv/aktivita
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  • S
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  • neuvedeno
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  • 15798
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  • RIV/60461373:22810/14:43897070
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  • Structures; DFT calculations; Complexation; Antamanide; Barium cation (en)
http://linked.open.../riv/klicoveSlovo
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  • NL - Nizozemsko
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  • [16FF27ED61E2]
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  • Journal of Molecular Structure
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  • 1065
http://linked.open...iv/tvurceVysledku
  • Böhm, Stanislav
  • Makrlík, Emanuel
  • Vaňura, Petr
  • Ruzza, Paolo
http://linked.open...ain/vavai/riv/wos
  • 000335806200009
issn
  • 0022-2860
number of pages
http://bibframe.org/vocab/doi
  • 10.1016/j.molstruc.2014.02.009
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  • 22810
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