Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction

Tayeb Aissaoui, Yacine Benguerba, Inas M. AlNashef

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

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.

Original languageBritish English
Pages (from-to)451-456
Number of pages6
JournalJournal of Molecular Structure
Volume1141
DOIs
StatePublished - 5 Aug 2017

Keywords

  • Chemical structure
  • COSMO-RS
  • Deep eutectic solvent
  • FTIR
  • Hydrogen bond donor
  • Phosphonium salt
  • Triethylene glycol

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