Complexation of the lithium cation with N,N,N ',N '-tetracyclohexyl-1,2-phenylenedioxydiacetamide: experimental and theoretical study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22340%2F16%3A43901655" target="_blank" >RIV/60461373:22340/16:43901655 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60460709:41330/16:71243 RIV/60461373:22310/16:43901655

Výsledek na webu

<a href="http://dx.doi.org/10.1080/00268976.2016.1177221" target="_blank" >http://dx.doi.org/10.1080/00268976.2016.1177221</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/00268976.2016.1177221" target="_blank" >10.1080/00268976.2016.1177221</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Complexation of the lithium cation with N,N,N ',N '-tetracyclohexyl-1,2-phenylenedioxydiacetamide: experimental and theoretical study

Popis výsledku v původním jazyce

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Li+ (aq) + 1 center dot Na+ (nb) reversible arrow 1 center dot Li+ (nb) + Na+ (aq) taking part in the two-phase water-nitrobenzene system (1 = N,N,N',N'-tetracyclohexyl-1,2-phenylenedioxydiacetamide called Sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex (Li+,1 center dot Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1 center dot Li+ complex in nitrobenzene saturated with water was calculated fora temperature of 25 degrees C: log beta(nb) (1 center dot Li+) = 8.1 +/- 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structures of the nonhydrated 1 center dot Li+ and the hydrated 1 center dot Li+center dot H2O cationic complex species were derived. In both of these complexes, the 'central' cation Li+ is bound by four bonding interactions to the corresponding four oxygen atoms of the parent ligand 1. Besides, in case of the 1.Li+center dot H2O complex, the considered hydrated structure is stabilised by one water molecule bound to the 'central' lithium cation.

Název v anglickém jazyce

Complexation of the lithium cation with N,N,N ',N '-tetracyclohexyl-1,2-phenylenedioxydiacetamide: experimental and theoretical study

Popis výsledku anglicky

On the basis of extraction experiments and gamma-activity measurements, the extraction constant corresponding to the equilibrium Li+ (aq) + 1 center dot Na+ (nb) reversible arrow 1 center dot Li+ (nb) + Na+ (aq) taking part in the two-phase water-nitrobenzene system (1 = N,N,N',N'-tetracyclohexyl-1,2-phenylenedioxydiacetamide called Sodium ionophore III; aq = aqueous phase, nb = nitrobenzene phase) was determined as log K-ex (Li+,1 center dot Na+) = 0.7 +/- 0.1. Further, the stability constant of the 1 center dot Li+ complex in nitrobenzene saturated with water was calculated fora temperature of 25 degrees C: log beta(nb) (1 center dot Li+) = 8.1 +/- 0.2. Finally, applying quantum mechanical DFT calculations, the most probable structures of the nonhydrated 1 center dot Li+ and the hydrated 1 center dot Li+center dot H2O cationic complex species were derived. In both of these complexes, the 'central' cation Li+ is bound by four bonding interactions to the corresponding four oxygen atoms of the parent ligand 1. Besides, in case of the 1.Li+center dot H2O complex, the considered hydrated structure is stabilised by one water molecule bound to the 'central' lithium cation.

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

2016

Kód důvěrnosti údajů

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

Název periodika

Molecular Physics

ISSN

0026-8976

e-ISSN

—

Svazek periodika

114

Číslo periodika v rámci svazku

13

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

2046-2051

Kód UT WoS článku

000380533300005

EID výsledku v databázi Scopus

2-s2.0-84965031853