Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400
The result's identifiers
Result code in 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>
Alternative codes found
RIV/60076658:12310/19:43899617
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
<a href="/en/project/LM2015055" target="_blank" >LM2015055: Center for Systems Biology</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Liquids
ISSN
0167-7322
e-ISSN
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Volume of the periodical
284
Issue of the periodical within the volume
June 15
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
9
Pages from-to
59-67
UT code for WoS article
000469154300008
EID of the result in the Scopus database
2-s2.0-85063680797