Experimental and theoretical study on interaction of the barium cation with antamanide
Result description
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.
Keywords
StructuresDFT calculationsComplexationAntamanideBarium cation
The result's identifiers
Result code in IS VaVaI
Alternative codes found
RIV/60460709:41330/14:64645 RIV/60461373:22810/14:43897070
Result on the web
DOI - Digital Object Identifier
Alternative languages
Result language
angličtina
Original language name
Experimental and theoretical study on interaction of the barium cation with antamanide
Original language description
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.
Czech name
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Czech description
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Classification
Type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CB - Analytical chemistry, separation
OECD FORD branch
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Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
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Volume of the periodical
1065
Issue of the periodical within the volume
neuvedeno
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
61-64
UT code for WoS article
000335806200009
EID of the result in the Scopus database
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Basic information
Result type
Jx - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP
CB - Analytical chemistry, separation
Year of implementation
2014