Protonation of antamanide: Experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F14%3A43897074" target="_blank" >RIV/60461373:22340/14:43897074 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/14:64650 RIV/60461373:22810/14:43897074

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.molliq.2014.03.019" target="_blank" >http://dx.doi.org/10.1016/j.molliq.2014.03.019</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2014.03.019" target="_blank" >10.1016/j.molliq.2014.03.019</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Protonation of antamanide: Experimental and theoretical study

Popis výsledku v původním jazyce

On the basis of extraction experiments and gama-activitymeasurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1?Na+(nb)?1?H3O+(nb)+Na+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase,nb = nitrobenzene phase) was evaluated as log Kex (H3O+,1?Na+) = ?0.4 +- 0.1. Further, the stability constant of the 1?H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log betanb (1?H3O+) = 5.7 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1?H3O+ was derived. In the resulting complex, the "central" cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond tothe corresponding four oxygens of the parent ligand 1. Besides, the whole 1?H3O+ complex structure is stabilized by two intramolecular H-bonds. The interaction energy of the considered 1?H3O+ complex was found to be ?458.7 kJ/mol, confirm

Název v anglickém jazyce

Protonation of antamanide: Experimental and theoretical study

Popis výsledku anglicky

On the basis of extraction experiments and gama-activitymeasurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1?Na+(nb)?1?H3O+(nb)+Na+(aq) occurring in the two-phase water-nitrobenzene system (1 = antamanide; aq = aqueous phase,nb = nitrobenzene phase) was evaluated as log Kex (H3O+,1?Na+) = ?0.4 +- 0.1. Further, the stability constant of the 1?H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 °C: log betanb (1?H3O+) = 5.7 +- 0.2. Finally, by using quantum mechanical DFT calculations, the most probable structure of the cationic complex species 1?H3O+ was derived. In the resulting complex, the "central" cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond tothe corresponding four oxygens of the parent ligand 1. Besides, the whole 1?H3O+ complex structure is stabilized by two intramolecular H-bonds. The interaction energy of the considered 1?H3O+ complex was found to be ?458.7 kJ/mol, confirm

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

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

—

Svazek periodika

196

Číslo periodika v rámci svazku

neuvedeno

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

4

Strana od-do

163-166

Kód UT WoS článku

000337857700022

EID výsledku v databázi Scopus

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