Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60460709%3A41330%2F12%3A60032" target="_blank" >RIV/60460709:41330/12:60032 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389013:_____/12:00384352 RIV/60461373:22340/12:43893393

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor

Popis výsledku v původním jazyce

From extraction experiments and c-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1 center dot Cs+(nb) <-> 1 center dot HL+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = ethanolammonium, 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (HL+, 1 center dot Cs+) = -1.1 +/- 0.1. Further, the stability constant of the 1 center dot HL+ complex in nitrobenzene saturated with waterwas calculated for a temperature of 25 degrees C: log beta(nb) (1 center dot HL+) = 5.4 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1 center dot HL+ complex species, which are obviously in adynamic equilibrium, were indicated. In both of these structures of the resulting complex 1 center dot HL+, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of

Název v anglickém jazyce

Experimental and theoretical study on the cooperative interaction of the ethanolammonium cation with a hexaarylbenzene-based receptor

Popis výsledku anglicky

From extraction experiments and c-activity measurements, the extraction constant corresponding to the equilibrium HL+(aq) + 1 center dot Cs+(nb) <-> 1 center dot HL+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (HL+ = ethanolammonium, 1 = hexaarylbenzene-based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (HL+, 1 center dot Cs+) = -1.1 +/- 0.1. Further, the stability constant of the 1 center dot HL+ complex in nitrobenzene saturated with waterwas calculated for a temperature of 25 degrees C: log beta(nb) (1 center dot HL+) = 5.4 +/- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structures A and B of the 1 center dot HL+ complex species, which are obviously in adynamic equilibrium, were indicated. In both of these structures of the resulting complex 1 center dot HL+, the cation HL+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom of

Druh

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

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/GAP205%2F10%2F2280" target="_blank" >GAP205/10/2280: Fotogenerace a transport náboje v molekulárních polovodičích pro organickou fotovoltaiku</a><br>

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2012

Kód důvěrnosti údajů

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

Název periodika

CHEMICAL PHYSICS

ISSN

0301-0104

e-ISSN

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Svazek periodika

2012

Číslo periodika v rámci svazku

406

Stát vydavatele periodika

CZ - Česká republika

Počet stran výsledku

5

Strana od-do

86-90

Kód UT WoS článku

000310569800014

EID výsledku v databázi Scopus

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