Aissaoui Tayeb, Benguerba Yacine, AlOmar Mohamed Khalid, AlNashef Inas M
Department of Processes Engineering, Université Ferhat Abbas, Sétif-1, 19000, Sétif, Algeria.
Laboratoire de Génie des Procédés Chimiques, Université Ferhat Abbas, Sétif-1, 19000, Sétif, Algeria.
J Mol Model. 2017 Sep 14;23(10):277. doi: 10.1007/s00894-017-3450-5.
Recently, there has been significant interest in the possibility of using deep eutectic solvents (DESs) as novel green media and alternatives to conventional solvents and ionic liquids (ILs) in many applications. Due to their attractive properties, such as their biodegradability, low cost, easy preparation, and nontoxicity, DESs appear to be very promising solvents for use in the field of green chemistry. This computational study investigated six glycerol-based DESs: DES (glycerol:methyl triphenyl phosphonium bromide), DES (glycerol:benzyl triphenyl phosphonium chloride), DES (glycerol:allyl triphenyl phosphonium bromide), DES (glycerol:choline chloride), DES (glycerol:N,N-diethylethanolammonium chloride), and DES (glycerol:tetra-n-butylammonium bromide). The chemical structures and combination mechanisms as well as the sigma profiles and sigma potentials of the studied DESs were explored in detail. Moreover, density, viscosity, vapor pressure, and IR analytical data were predicted and compared with the corresponding experimental values reported in the literature for these DESs. To achieve these goals, the conductor-like screening model for realistic solvents (COSMO-RS) and the Amsterdam Density Functional (ADF) software package were used. The predicted results were found to be in good agreement with the corresponding experimental values reported in the literature. Further theoretical investigations are needed to confirm the experimental results-regarding both properties and applications-reported for these DESs.
最近，人们对在许多应用中使用深共熔溶剂（DESs）作为新型绿色介质以及传统溶剂和离子液体（ILs）的替代品的可能性产生了浓厚兴趣。由于其具有诸如生物可降解性、低成本、易于制备和无毒等吸引人的特性，DESs似乎是绿色化学领域中非常有前景的溶剂。这项计算研究考察了六种基于甘油的DESs：DES（甘油：甲基三苯基溴化鏻）、DES（甘油：苄基三苯基氯化鏻）、DES（甘油：烯丙基三苯基溴化鏻）、DES（甘油：氯化胆碱）、DES（甘油：N,N - 二乙基乙醇氯化铵）和DES（甘油：四正丁基溴化铵）。详细探究了所研究DESs的化学结构和组合机制以及西格玛轮廓和西格玛电势。此外，预测了密度、粘度、蒸气压和红外分析数据，并与文献中报道的这些DESs的相应实验值进行了比较。为实现这些目标，使用了真实溶剂的导体类筛选模型（COSMO - RS）和阿姆斯特丹密度泛函（ADF）软件包。发现预测结果与文献中报道的相应实验值高度吻合。需要进一步的理论研究来证实关于这些DESs报道的实验结果——包括性质和应用方面。
