A Combined Experimental and DFT Study on the Complexation of the Hydrazinium Cation with a Hexaarylbenzene - Based Receptor

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F11%3A43891760" target="_blank" >RIV/60461373:22340/11:43891760 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389013:_____/11:00364678

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

A Combined Experimental and DFT Study on the Complexation of the Hydrazinium Cation with a Hexaarylbenzene - Based Receptor

Popis výsledku v původním jazyce

From extraction experiments and gama-activity measurements, the exchange extraction constant corresponding to the equilibrium N2H5+(aq) + 1.Cs+(nb) = 1.N2H5+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (N2H5+,1.Cs+) = -1.2 +- 0.1. Further, the stability constant of the hexaarylbenzene - based receptor . N2H5+ complex (abbrev. 1.N2H5+) in nitrobenzene saturated with waterwas calculated for a temperature of 25 °C: log betanb(1.N2H5+) = 5.6 +- 0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1.N2H5+ complex species was solved. In this complex, the cation N2H5+ synergistically interactswith the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation - pí interaction.

Název v anglickém jazyce

A Combined Experimental and DFT Study on the Complexation of the Hydrazinium Cation with a Hexaarylbenzene - Based Receptor

Popis výsledku anglicky

From extraction experiments and gama-activity measurements, the exchange extraction constant corresponding to the equilibrium N2H5+(aq) + 1.Cs+(nb) = 1.N2H5+(nb) + Cs+(aq) taking place in the two-phase water-nitrobenzene system (1 = hexaarylbenzene - based receptor; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex (N2H5+,1.Cs+) = -1.2 +- 0.1. Further, the stability constant of the hexaarylbenzene - based receptor . N2H5+ complex (abbrev. 1.N2H5+) in nitrobenzene saturated with waterwas calculated for a temperature of 25 °C: log betanb(1.N2H5+) = 5.6 +- 0.2. By using quantum mechanical DFT calculations, the most probable structure of the 1.N2H5+ complex species was solved. In this complex, the cation N2H5+ synergistically interactswith the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation - pí 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

<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

2011

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

58

Číslo periodika v rámci svazku

3

Stát vydavatele periodika

SI - Slovinská republika

Počet stran výsledku

5

Strana od-do

611-615

Kód UT WoS článku

000295872200032

EID výsledku v databázi Scopus

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