Interaction of protonated tyramine with a hexaarylbenzene-based receptor: Extraction and DFT study

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/60460709:41330/13:60872

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Interaction of protonated tyramine with a hexaarylbenzene-based receptor: Extraction and DFT study

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Interaction of protonated tyramine with a hexaarylbenzene-based receptor: Extraction and DFT study

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

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Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1047

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

277-281

Kód UT WoS článku

000322357200034

EID výsledku v databázi Scopus

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