Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1141, Issue -, Pages 451-456Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2017.04.009
Keywords
COSMO-RS; Chemical structure; Deep eutectic solvent; Triethylene glycol; Phosphonium salt; Hydrogen bond donor; FTIR
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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.
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