Extraction and DFT Study on the Complexation of K+ with a Hexaarylbenzene ? Based Polyaromatic Receptor

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023458" target="_blank" >RIV/60461373:22340/10:00023458 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389013:_____/10:00356372 RIV/49777513:23520/10:00503755

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Extraction and DFT Study on the Complexation of K+ with a Hexaarylbenzene ? Based Polyaromatic Receptor

Popis výsledku v původním jazyce

From extraction experiments and ?-activity measurements, the exchange extraction constant corresponding to the equilibrium K+ (aq) + 1?Cs+(nb) = 1?K+ (nb) + Cs+(aq) taking part in the two?phase water?nitrobenzene system (1 = hexaarylbenzene ? based polyaromatic receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(K+, 1?Cs+) = ?1.0 ? 0.1. Further, the stability constant of the hexaarylbenzene ? based polyaromatic receptor ? K+ complex (abbrev. 1?K+) in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log ?nb(1?K+) = 5.1 ? 0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1?K+ complex species was solved. In this complex having C3 symmetry, the cation K+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation ? ? interaction. Finally, the calculated binding energy of the resulting complex 1?K+ is -282.8 kJ mol-1, confirming the relati

Název v anglickém jazyce

Extraction and DFT Study on the Complexation of K+ with a Hexaarylbenzene ? Based Polyaromatic Receptor

Popis výsledku anglicky

From extraction experiments and ?-activity measurements, the exchange extraction constant corresponding to the equilibrium K+ (aq) + 1?Cs+(nb) = 1?K+ (nb) + Cs+(aq) taking part in the two?phase water?nitrobenzene system (1 = hexaarylbenzene ? based polyaromatic receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(K+, 1?Cs+) = ?1.0 ? 0.1. Further, the stability constant of the hexaarylbenzene ? based polyaromatic receptor ? K+ complex (abbrev. 1?K+) in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log ?nb(1?K+) = 5.1 ? 0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1?K+ complex species was solved. In this complex having C3 symmetry, the cation K+ synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation ? ? interaction. Finally, the calculated binding energy of the resulting complex 1?K+ is -282.8 kJ mol-1, confirming the relati

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

<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

2010

Kód důvěrnosti údajů

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

Název periodika

Acta Chimica Slovenica

ISSN

1318-0207

e-ISSN

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Svazek periodika

57

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

SI - Slovinská republika

Počet stran výsledku

5

Strana od-do

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Kód UT WoS článku

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EID výsledku v databázi Scopus

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