Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023387" target="_blank" >RIV/60461373:22340/10:00023387 - isvavai.cz</a>
Alternative codes found
RIV/61389013:_____/10:00346358 RIV/49777513:23520/10:00503499
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor
Original language description
From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium (aq) + 1? Cs+(nb) 1? (nb) + Cs+(aq) taking part in the two-phase water?nitrobenzene system (1 = hexaarylbenzene-based receptor; aq = aqueousphase, nb = nitrobenzene phase) was evaluated as log Kex( , 1? Cs+) = 0.40.1. Further, the stability constant of the complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C as log nb(1? ) = 6.30.2. By using quantum mechanical DFT calculations, the most probable structures A and B of the 1? complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1? having C3 symmetry, the cation synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation?? interaction.
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
<a href="/en/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Photogeneration and charge transport in molecular semiconductors for organic photovoltaics</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2010
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
977
Issue of the periodical within the volume
1-3
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
4
Pages from-to
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UT code for WoS article
000280498600035
EID of the result in the Scopus database
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