Protonation of sodium ionophore III: Extraction and DFT study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F14%3A43897125" target="_blank" >RIV/60461373:22310/14:43897125 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/14:64655 RIV/60461373:22340/14:43897125

Výsledek na webu

<a href="http://www.sciencedirect.com/science/article/pii/S0022286014004566" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0022286014004566</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2014.04.089" target="_blank" >10.1016/j.molstruc.2014.04.089</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Protonation of sodium ionophore III: Extraction and DFT study

Popis výsledku v původním jazyce

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1 center dot Na+(nb) reversible arrow 1 center dot H3O+(nb) + Na+(aq) occurring in the two-phase water-nitrobenzenesystem (1 = sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex (H3O+, 1 center dot Na+) = 0.0 +/- 0.1. Further, the stability constant of the 1 center dot H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb), (1 center dot H3O+) = 6.4 +/- 0.2. Finally, by using quantum mechanical OFF calculations, the most probable structure of the cationic complex species 1 center dot H3O+ was derived. In the resulting complex, the "central" cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand I. The interaction energy of the considered 1 center dot H3O+ complex was f

Název v anglickém jazyce

Protonation of sodium ionophore III: Extraction and DFT study

Popis výsledku anglicky

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium H3O+(aq)+1 center dot Na+(nb) reversible arrow 1 center dot H3O+(nb) + Na+(aq) occurring in the two-phase water-nitrobenzenesystem (1 = sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex (H3O+, 1 center dot Na+) = 0.0 +/- 0.1. Further, the stability constant of the 1 center dot H3O+ complex in nitrobenzene saturated with water was calculated for a temperature of 25 degrees C: log beta(nb), (1 center dot H3O+) = 6.4 +/- 0.2. Finally, by using quantum mechanical OFF calculations, the most probable structure of the cationic complex species 1 center dot H3O+ was derived. In the resulting complex, the "central" cation H3O+ is bound by two linear hydrogen bonds and one bifurcated hydrogen bond to the corresponding four oxygens of the parent ligand I. The interaction energy of the considered 1 center dot H3O+ complex was f

Druh

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

CEP obor

CB - Analytická chemie, separace

OECD FORD obor

—

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 Structure

ISSN

0022-2860

e-ISSN

—

Svazek periodika

1072

Číslo periodika v rámci svazku

"Special Issue"

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

5

Strana od-do

144-148

Kód UT WoS článku

000339131900020

EID výsledku v databázi Scopus

—