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4281626 
Journal Article 
Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction 
Aissaoui, T; Benguerba, Y; Alnashef, IM 
2017 
Yes 
Journal of Molecular Structure
ISSN: 0022-2860
EISSN: 1872-8014 
1141 
451-456 
WOS:000401593400052 
The in-silico combination mechanism of triethylene glycol based DESs has been studied. COSMO-RS and graphical user interface TmoleX software were used to predict the interaction mechanism of hydrogen bond donors (HBDs) with hydrogen bond acceptors (HBA) to form DESs. The predicted IR results were compared with the previously reported experimental FT-IR analysis for the same studied DESs. The sigma profiles for the HBD, HBAs and formed DESs were interpreted to identify qualitatively molecular properties like polarity or hydrogen bonding donor and acceptor abilities. The predicted physicochemical properties reported in this study were in good agreement with experimental ones. (C) 2017 Elsevier B.V. All rights reserved. 
COSMO-RS; Chemical structure; Deep eutectic solvent; Triethylene glycol; Phosphonium salt; Hydrogen bond donor; FTIR