| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5161131 | Journal of Molecular Structure | 2017 | 6 Pages |
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.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Tayeb Aissaoui, Yacine Benguerba, Inas M. AlNashef,