Search
Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water
Abstract
In recent years, deep eutectic solvents (DES) and it’s mixture with water have become more and more attention as green solvents used in chemistry. However, there are only a few theoretical studies on the mechanisms of pure DES and DES-water complex formation. Therefore, the structural properties of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water have been investigated by means of Molecular Dynamics simulations. The obtained results indicate that three types of H-bonds exist in the pure DES structures, and all of these interactions play an important role in DES formation. In addition, between hydrogen bond donors (HBDs) and hydrogen bond acceptor (HBA) weaker non-bonded interactions, i.e. van der Waals exist, which also contribute to the formation of stable DES structures and to lower the melting point of DES compared to pure substances. The small addition of water to DES provides the formation of a stable complex, however, a further increase in water content (higher than 50% v/v) provide to the destruction of the most important hydrogen bonds (O–H···Br) in DES structure.
Citations
-
1 7
CrossRef
-
0
Web of Science
-
1 7
Scopus
Authors (3)
-
Renáta Chromá
-
Vasil Andruch prof.
Cite as
Full text
- Publication version
- Accepted or Published Version
- License
-
open in new tab
Keywords
Details
- Category:
- Articles
- Type:
- artykuły w czasopismach
- Published in:
-
JOURNAL OF MOLECULAR LIQUIDS
no. 338,
ISSN: 0167-7322 - Language:
- English
- Publication year:
- 2021
- Bibliographic description:
- Makoś-Chełstowska P., Chromá R., Andruch V.: Closer look into the structures of tetrabutylammonium bromide–glycerol-based deep eutectic solvents and their mixtures with water// JOURNAL OF MOLECULAR LIQUIDS -Vol. 338, (2021), s.116676-
- DOI:
- Digital Object Identifier (open in new tab) 10.1016/j.molliq.2021.116676
- Verified by:
- Gdańsk University of Technology
seen 145 times
Recommended for you
Investigation of tetrabutylammonium bromide-glycerol-based deep eutectic solvents and their mixtures with water by spectroscopic techniques
- R. Chromá,
- M. Vilková,
- I. Shepa
- + 2 authors
Deep Eutectic Solvents or Eutectic Mixtures? Characterization of Tetrabutylammonium Bromide and Nonanoic Acid Mixtures
- A. Shishov,
- P. Makoś-Chełstowska,
- A. Bulatov
- + 1 authors