Extraction and DFT study on the complexation of the strontium cation with enniatin B

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22330%2F14%3A43897126" target="_blank" >RIV/60461373:22330/14:43897126 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/14:64656 RIV/60461373:22340/14:43897126 RIV/60461373:22810/14:43897126

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0301010414001414" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0301010414001414</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.chemphys.2014.05.011" target="_blank" >10.1016/j.chemphys.2014.05.011</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Extraction and DFT study on the complexation of the strontium cation with enniatin B

Popis výsledku v původním jazyce

By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A . (aq) + 1(nb) reversible arrow 1 . Sr2+(nb) + 2A . (nb) occurring in the two-phase waternitrobenzene system (A(-) = picrate, 1 = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1 . Sr2+, 2A(-)) = 3.4 +/- 0.1. Further, the stability constant of the 1 . Sr2+ complex in nitrobenzene saturated with water was calculated for a temperatureof 25 degrees C: log beta(nb) (1 . Sr2+) = 12.5 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proved 1 . Sr2+ cationic complex was derived. In the resulting complex, which is most energetically favored, the "central" cation Sr2+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered 1 . Sr2+ complex was found to be -877.4 kJ/mol, confirming

Název v anglickém jazyce

Extraction and DFT study on the complexation of the strontium cation with enniatin B

Popis výsledku anglicky

By using extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Sr2+(aq) + 2A . (aq) + 1(nb) reversible arrow 1 . Sr2+(nb) + 2A . (nb) occurring in the two-phase waternitrobenzene system (A(-) = picrate, 1 = enniatin B; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as log K-ex (1 . Sr2+, 2A(-)) = 3.4 +/- 0.1. Further, the stability constant of the 1 . Sr2+ complex in nitrobenzene saturated with water was calculated for a temperatureof 25 degrees C: log beta(nb) (1 . Sr2+) = 12.5 +/- 0.1. Finally, applying quantum mechanical DFT calculations, the most probable structure of the proved 1 . Sr2+ cationic complex was derived. In the resulting complex, which is most energetically favored, the "central" cation Sr2+ is bound by nine bonding interactions to the corresponding nine oxygen atoms of the parent enniatin B ligand. The interaction energy of the considered 1 . Sr2+ complex was found to be -877.4 kJ/mol, confirming

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

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Chemical Physics

ISSN

0301-0104

e-ISSN

—

Svazek periodika

439

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

95-99

Kód UT WoS článku

000338705600013

EID výsledku v databázi Scopus

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