Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F10%3A00023387" target="_blank" >RIV/60461373:22340/10:00023387 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389013:_____/10:00346358 RIV/49777513:23520/10:00503499

Výsledek na webu

—

DOI - Digital Object Identifier

—

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor

Popis výsledku v původním jazyce

From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium (aq) + 1? Cs+(nb) 1? (nb) + Cs+(aq) taking part in the two-phase water?nitrobenzene system (1 = hexaarylbenzene-based receptor; aq = aqueousphase, nb = nitrobenzene phase) was evaluated as log Kex( , 1? Cs+) = 0.40.1. Further, the stability constant of the complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C as log nb(1? ) = 6.30.2. By using quantum mechanical DFT calculations, the most probable structures A and B of the 1? complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1? having C3 symmetry, the cation synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation?? interaction.

Název v anglickém jazyce

Experimental and DFT study on the complexation of NH4+ with a hexaarylbenzene-based receptor

Popis výsledku anglicky

From extraction experiments and ?-activity measurements, the extraction constant corresponding to the equilibrium (aq) + 1? Cs+(nb) 1? (nb) + Cs+(aq) taking part in the two-phase water?nitrobenzene system (1 = hexaarylbenzene-based receptor; aq = aqueousphase, nb = nitrobenzene phase) was evaluated as log Kex( , 1? Cs+) = 0.40.1. Further, the stability constant of the complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C as log nb(1? ) = 6.30.2. By using quantum mechanical DFT calculations, the most probable structures A and B of the 1? complex species, which are obviously in a dynamic equilibrium, were indicated. In both of these structures of the resulting complex 1? having C3 symmetry, the cation synergistically interacts with the polar ethereal oxygen fence and with the central hydrophobic benzene bottom via cation?? interaction.

Druh

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

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

—

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

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

977

Číslo periodika v rámci svazku

1-3

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

—

Kód UT WoS článku

000280498600035

EID výsledku v databázi Scopus

—