Complexation of the lithium cation with N,N,N ',N '-tetracyclohexyl-1,2-phenylenedioxydiacetamide: experimental and theoretical study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43901655" target="_blank" >RIV/60461373:22340/16:43901655 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/16:71243 RIV/60461373:22310/16:43901655
Result on the web
<a href="http://dx.doi.org/10.1080/00268976.2016.1177221" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1177221</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1080/00268976.2016.1177221" target="_blank" >10.1080/00268976.2016.1177221</a>
Alternative languages
Result language
angličtina
Original language name
Complexation of the lithium cation with N,N,N ',N '-tetracyclohexyl-1,2-phenylenedioxydiacetamide: experimental and theoretical study
Original language description
On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Li+ (aq) + 1 center dot Na+ (nb) reversible arrow 1 center dot Li+ (nb) + Na+ (aq) taking part in the two-phase water-nitrobenzene system (1 = N,N,N',N'-tetracyclohexyl-1,2-phenylenedioxydiacetamide called Sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex (Li+,1 center dot Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1 center dot Li+ complex in nitrobenzene saturated with water was calculated fora temperature of 25 degrees C: log beta(nb) (1 center dot Li+) = 8.1 +/- 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structures of the nonhydrated 1 center dot Li+ and the hydrated 1 center dot Li+center dot H2O cationic complex species were derived. In both of these complexes, the 'central' cation Li+ is bound by four bonding interactions to the corresponding four oxygen atoms of the parent ligand 1. Besides, in case of the 1.Li+center dot H2O complex, the considered hydrated structure is stabilised by one water molecule bound to the 'central' lithium cation.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - 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
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Molecular Physics
ISSN
0026-8976
e-ISSN
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Volume of the periodical
114
Issue of the periodical within the volume
13
Country of publishing house
GB - UNITED KINGDOM
Number of pages
6
Pages from-to
2046-2051
UT code for WoS article
000380533300005
EID of the result in the Scopus database
2-s2.0-84965031853