Interaction of protonated tyramine with a hexaarylbenzene-based receptor: Extraction and DFT study
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895052" target="_blank" >RIV/60461373:22340/13:43895052 - isvavai.cz</a>
Alternative codes found
RIV/60460709:41330/13:60872
Result on the web
<a href="http://dx.doi.org/10.1016/j.molstruc.2013.04.073" target="_blank" >http://dx.doi.org/10.1016/j.molstruc.2013.04.073</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molstruc.2013.04.073" target="_blank" >10.1016/j.molstruc.2013.04.073</a>
Alternative languages
Result language
angličtina
Original language name
Interaction of protonated tyramine with a hexaarylbenzene-based receptor: Extraction and DFT study
Original language description
From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1?Cs+(nb) ? 1?HL+(nb) + Cs+(aq) taking place in the two-phase water?nitrobenzene system (HL+ = protonated tyramine, 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (HL+, 1?Cs+) = ?0.3 ? 0.1. Further, the stability constant of the 1?HL+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C aslog ?nb (1?HL+) = 4.7 ? 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1?HL+ complex species was predicted. In the resulting ?asymmetrical? cationic complex 1?HL+, the cation HL+ synergistically interacts with the polar ethereal oxygen fence by means of the corresponding three H-bonds and with the central hydrophobic benzene bottom of the parent receptor 1 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
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2013
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
1047
Issue of the periodical within the volume
neuvedeno
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
5
Pages from-to
277-281
UT code for WoS article
000322357200034
EID of the result in the Scopus database
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