Počet záznamů: 1
Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400
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SYSNO ASEP 0507962 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Experimental and theoretical investigation of solvatochromic properties and ion solvation structure in DESs of reline, glyceline, ethaline and their mixtures with PEG 400 Tvůrce(i) Aryafard, Meysam (MBU-M) ORCID
Abbasi, M. (IR)
Řeha, David (MBU-M) ORCID
Harifi-Mood, A.R. (IR)
Minofar, Babak (MBU-M) RID, ORCIDZdroj.dok. Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322
Roč. 284, June 15 (2019), s. 59-67Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova deep eutectic solvents ; choline chloride ; molecular-dynamics Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP LM2015055 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Výzkumná infrastruktura C4SYS - 90055 - Mikrobiologický ústav AV ČR, v. v. i.
CESNET II - 90042 - CESNET - zájmové sdružení právnických osob
CERIT-SC - 90085 - Masarykova univerzitaZpůsob publikování Omezený přístup Institucionální podpora MBU-M - RVO:61388971 UT WOS 000469154300008 EID SCOPUS 85063680797 DOI 10.1016/j.molliq.2019.03.149 Anotace 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 Pracoviště Mikrobiologický ústav Kontakt Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231 Rok sběru 2020 Elektronická adresa https://www.sciencedirect.com/science/article/pii/S0167732218363189?via%3Dihub
Počet záznamů: 1