Experimental and theoretical study on complexation of the ammonium cation with enniatin B

Kód výsledku v IS VaVaI

RIV/60461373:22330/15:43899370 - isvavai.cz

Nalezeny alternativní kódy

RIV/60460709:41330/15:68283 RIV/60461373:22340/15:43899370 RIV/60461373:22810/15:43899370

Výsledek na webu

http://www.sciencedirect.com/science/article/pii/S0167732215000501#

DOI - Digital Object Identifier

10.1016/j.molliq.2015.01.039

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical study on complexation of the ammonium cation with enniatin B

Popis výsledku v původním jazyce

From extraction experiments and T-activity measurements, the extraction constant corresponding to the equilibrium NH4+(aq) + 1.Na+(nb) reversible arrow 1.NH4+(nb) + Na+(aq) taking place in the two-phase water nitrobenzene system (1 = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (NH4+, 1.Na+) = 1.9 +/- 0.1. Further, the stability constant of the 1.NH4+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.NH4+)= 6.4 +/- 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.NH4+ was derived. In the resulting 1.NH4+ complex, the "central" cation NH4+ is bound by three relatively strong hydrogenbonds to the corresponding three carbonyl oxygens of the parent enniatin B ligand. The interaction energy, E(int), of the considered complex 1.NH4+ was found to be - 305.5 kJ/mol, confirming also the formation of this investigated comple

Název v anglickém jazyce

Experimental and theoretical study on complexation of the ammonium cation with enniatin B

Popis výsledku anglicky

From extraction experiments and T-activity measurements, the extraction constant corresponding to the equilibrium NH4+(aq) + 1.Na+(nb) reversible arrow 1.NH4+(nb) + Na+(aq) taking place in the two-phase water nitrobenzene system (1 = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (NH4+, 1.Na+) = 1.9 +/- 0.1. Further, the stability constant of the 1.NH4+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb) (1.NH4+)= 6.4 +/- 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1.NH4+ was derived. In the resulting 1.NH4+ complex, the "central" cation NH4+ is bound by three relatively strong hydrogenbonds to the corresponding three carbonyl oxygens of the parent enniatin B ligand. The interaction energy, E(int), of the considered complex 1.NH4+ was found to be - 305.5 kJ/mol, confirming also the formation of this investigated comple

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

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

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Svazek periodika

204

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

264-267

Kód UT WoS článku

000352661300040

EID výsledku v databázi Scopus

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