Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F13%3A43895027" target="_blank" >RIV/60461373:22340/13:43895027 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/13:60897

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study

Popis výsledku v původním jazyce

From extraction experiments and gama-activity measurements, the extraction constan corresponding to the equilibrium NH4+(aq) + 1.Na+(nb) = 1.NH4+(nb) + Na+(aq) taking place in the two-phase water - nitrobenzene system (1 = dibenzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(NH4+,1.Na+) = -0.1 +- 0.1. Further, the stability constant of the 1.NH4+ complex species in water-saturated nitrobenzene was calculated for a temperature 25 °C as log ? (1.NH4+) = 5.7 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1.NH4+ cationic complex was derived. In this complex, the "central" cation NH4+ is bound by three strong linear hydrogen bonds to the three corresponding ethereal oxygen atoms of the parent crown ligand 1. The interaction energy of the resulting complex 1.NH4+ was found to be -796.1 kJ/mol, confirming the formation of the considered complex species.

Název v anglickém jazyce

Complexation of the Ammonium Cation with Dibenzo-18-crown-6: Extraction and DFT Study

Popis výsledku anglicky

From extraction experiments and gama-activity measurements, the extraction constan corresponding to the equilibrium NH4+(aq) + 1.Na+(nb) = 1.NH4+(nb) + Na+(aq) taking place in the two-phase water - nitrobenzene system (1 = dibenzo-18-crown-6, aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log Kex(NH4+,1.Na+) = -0.1 +- 0.1. Further, the stability constant of the 1.NH4+ complex species in water-saturated nitrobenzene was calculated for a temperature 25 °C as log ? (1.NH4+) = 5.7 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the 1.NH4+ cationic complex was derived. In this complex, the "central" cation NH4+ is bound by three strong linear hydrogen bonds to the three corresponding ethereal oxygen atoms of the parent crown ligand 1. The interaction energy of the resulting complex 1.NH4+ was found to be -796.1 kJ/mol, confirming the formation of the considered complex species.

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

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Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2013

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

60

Číslo periodika v rámci svazku

1

Stát vydavatele periodika

SI - Slovinská republika

Počet stran výsledku

5

Strana od-do

193-197

Kód UT WoS článku

000317014600028

EID výsledku v databázi Scopus

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