Combined experimental and computational investigation of tetrabutylammonium bromide-carboxylic acid-based deep eutectic solvents.
J Mol Graph Model
; 131: 108805, 2024 Sep.
Article
in En
| MEDLINE
| ID: mdl-38838616
ABSTRACT
Aiming at shedding light on the molecular interactions in deep eutectic solvents (DESs), the DESs based on tetrabutylammonium bromide (TBAB) as hydrogen bond acceptor (HBA) and carboxylic acids (CAs) (formic acid (FA), oxalic acid (OA), and malonic acid (MA)) as hydrogen bond donor (HBD) were investigated by both experimental and theoretical techniques. The thermal behaviors of the prepared DESs were investigated by differential scanning calorimetry (DSC) method. In order to study the hydrogen bond formation between the DESs constituents, the FT-IR analysis was carried out. The large positive deviations of the iso solvent activity lines of ternary HBA + HBD + 2-propanol mixtures determined by the isopiestic technique from the semi-ideal behavior indicate that CAs interact strongly with TBAB and therefore they can form DESs. Molecular dynamics (MD) simulations were performed to present an atomic-scale image of the components and describe the microstructure of DESs. From the MD simulations, the radial distribution functions (RDFs), coordination numbers (CNs), combined distribution functions (CDFs), and spatial distribution functions (SDFs) were calculated to investigate the interaction between the components and three-dimensional visualization of the DESs. The obtained results confirmed the importance of hydrogen bonds in the formation of TBAB/CAs DESs.
Key words
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Main subject:
Carboxylic Acids
/
Molecular Dynamics Simulation
/
Deep Eutectic Solvents
/
Quaternary Ammonium Compounds
/
Hydrogen Bonding
Language:
En
Journal:
J Mol Graph Model
Journal subject:
BIOLOGIA MOLECULAR
Year:
2024
Document type:
Article
Affiliation country:
Iran