Affinity capillary electrophoresis and density functional theory applied to binding constant determination and structure elucidation of hexaarylbenzene-based receptor complex with ammonium cation

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23520%2F11%3A43898345" target="_blank" >RIV/49777513:23520/11:43898345 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61389013:_____/11:00364819 RIV/61388963:_____/11:00364819

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.chroma.2011.01.073" target="_blank" >http://dx.doi.org/10.1016/j.chroma.2011.01.073</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.chroma.2011.01.073" target="_blank" >10.1016/j.chroma.2011.01.073</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Affinity capillary electrophoresis and density functional theory applied to binding constant determination and structure elucidation of hexaarylbenzene-based receptor complex with ammonium cation

Popis výsledku v původním jazyce

Affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations have been employed for the investigation of noncovalent interactions between hexaarylbenzene-based receptor (R) and ammonium cation NH(4)(+). Firstly, by means of ACE, the binding constant of the NH(4)R(+) complex in methanol was estimated from the dependence of the effective electrophoretic mobility of the receptor R (in advance corrected by our earlier developed procedure to a reference temperature of 25°C) on the concentration of ammonium ion in the background electrolyte using non-linear regression analysis. The logarithmic form of the apparent binding (stability) constant of NH(4)R(+) complex in the methanolic background electrolyte (25 mMTris, 50 mM chloroacetate, pH(MeOH) 7.8) was evaluated as log K(NH(4)R) = 4.03 +- 0.15. Secondly, the structural characteristics of NH(4)R(+) complex were determined by DFT calculations.

Název v anglickém jazyce

Affinity capillary electrophoresis and density functional theory applied to binding constant determination and structure elucidation of hexaarylbenzene-based receptor complex with ammonium cation

Popis výsledku anglicky

Affinity capillary electrophoresis (ACE) and quantum mechanical density functional theory (DFT) calculations have been employed for the investigation of noncovalent interactions between hexaarylbenzene-based receptor (R) and ammonium cation NH(4)(+). Firstly, by means of ACE, the binding constant of the NH(4)R(+) complex in methanol was estimated from the dependence of the effective electrophoretic mobility of the receptor R (in advance corrected by our earlier developed procedure to a reference temperature of 25°C) on the concentration of ammonium ion in the background electrolyte using non-linear regression analysis. The logarithmic form of the apparent binding (stability) constant of NH(4)R(+) complex in the methanolic background electrolyte (25 mMTris, 50 mM chloroacetate, pH(MeOH) 7.8) was evaluated as log K(NH(4)R) = 4.03 +- 0.15. Secondly, the structural characteristics of NH(4)R(+) complex were determined by DFT calculations.

Druh

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

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2011

Kód důvěrnosti údajů

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

Název periodika

JOURNAL OF CHROMATOGRAPHY A

ISSN

0021-9673

e-ISSN

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Svazek periodika

1218

Číslo periodika v rámci svazku

30

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

4982-4987

Kód UT WoS článku

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EID výsledku v databázi Scopus

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