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

被引：39
|
作者：
Aissaoui, Tayeb [1 ,2 ]
Benguerba, Yacine [1 ,2 ]
AlNashef, Inas M. [3 ,4 ]
机构：
[1] Univ Ferhat Abbas, Dept Proc Engn, Setif 1, Setif 19000, Algeria
[2] Univ Ferhat Abbas, Lab Genie Proc Chim, Setif 1, Setif 19000, Algeria
[3] Masdar Inst Sci & Technol, Dept Chem & Environm Engn, Abu Dhabi, U Arab Emirates
[4] Khalifa Univ Sci & Technol, Dept Chem Engn, Abu Dhabi, U Arab Emirates
来源：
JOURNAL OF MOLECULAR STRUCTURE | 2017年 / 1141卷
关键词：
COSMO-RS; Chemical structure; Deep eutectic solvent; Triethylene glycol; Phosphonium salt; Hydrogen bond donor; FTIR; PHYSICAL-PROPERTIES; CHLORIDE; MIXTURES; REMOVAL; BENZENE; MODEL;
D O I：
10.1016/j.molstruc.2017.04.009
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：451 / 456
页数：6
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