Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388971%3A_____%2F19%3A00507962" target="_blank" >RIV/61388971:_____/19:00507962 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/60076658:12310/19:43899617

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S0167732218363189?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732218363189?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molliq.2019.03.149" target="_blank" >10.1016/j.molliq.2019.03.149</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400

Popis výsledku v původním jazyce

Deep eutectic solvents (DESs) are a new class of ionic liquids which have been applied in many chemical reactions therefore, the investigation of their physicochemical properties such as hydrogen bond property and ion de localization, are important. We measured solvatochromic parameters of three different DESs, namely urea-choline chloride (reline), ethylene glycol-choline chloride (ethaline), and glycerol-choline chloride (glyceline) and their binary mixtures with different mole fractions of poly ethylene glycol (PEG 400) as co-solvent. Solvatochromic results showed that the reline has the biggest polarity in these three DESs, but the lowest in hydrogen bond donor and acceptor abilities. In binary mixtures of DESs with PEG 400, pi* and alpha values are decreasing with increasing the mole fraction of PEG 400 which is in good agreement with these parameters in mixed solvents. Molecular dynamic simulations confirmed that there are hydrogen bonds between urea, ethylene glycol, glycerol and choline chloride in pure DESs, and their amount calculated in all DESs and also with some mole fractions of PEG 400. Moreover, delocalization of chloride in DESs, were calculated for all compositions by MD simulations analysis. Also, MD simulations confirmed result of the experimental finding and preferential solvation model

Název v anglickém jazyce

Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400

Popis výsledku anglicky

Deep eutectic solvents (DESs) are a new class of ionic liquids which have been applied in many chemical reactions therefore, the investigation of their physicochemical properties such as hydrogen bond property and ion de localization, are important. We measured solvatochromic parameters of three different DESs, namely urea-choline chloride (reline), ethylene glycol-choline chloride (ethaline), and glycerol-choline chloride (glyceline) and their binary mixtures with different mole fractions of poly ethylene glycol (PEG 400) as co-solvent. Solvatochromic results showed that the reline has the biggest polarity in these three DESs, but the lowest in hydrogen bond donor and acceptor abilities. In binary mixtures of DESs with PEG 400, pi* and alpha values are decreasing with increasing the mole fraction of PEG 400 which is in good agreement with these parameters in mixed solvents. Molecular dynamic simulations confirmed that there are hydrogen bonds between urea, ethylene glycol, glycerol and choline chloride in pure DESs, and their amount calculated in all DESs and also with some mole fractions of PEG 400. Moreover, delocalization of chloride in DESs, were calculated for all compositions by MD simulations analysis. Also, MD simulations confirmed result of the experimental finding and preferential solvation model

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LM2015055" target="_blank" >LM2015055: Centrum pro systémovou biologii</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2019

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

284

Číslo periodika v rámci svazku

June 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

59-67

Kód UT WoS článku

000469154300008

EID výsledku v databázi Scopus

2-s2.0-85063680797