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Formation and Extractive Desulfurization Mechanisms of Aromatic Acid Based Deep Eutectic Solvents: An Experimental and Theoretical Study
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2018-07-18 , DOI: 10.1002/chem.201801631 Xiuxiu Zhao 1 , Guoqiang Zhu 1 , Lingying Jiao 1 , Fengli Yu 1 , Congxia Xie 1
Chemistry - A European Journal ( IF 3.9 ) Pub Date : 2018-07-18 , DOI: 10.1002/chem.201801631 Xiuxiu Zhao 1 , Guoqiang Zhu 1 , Lingying Jiao 1 , Fengli Yu 1 , Congxia Xie 1
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The formation and extractive desulfurization (EDS) mechanisms of aromatic acid based deep eutectic solvents (DESs) were studied experimentally and through quantum chemistry calculations. Hydrogen bonding and van der Waals forces were investigated as the driving forces for the formation of aromatic acid based DESs by means of 1H NMR and FTIR spectroscopy, and DFT calculations. The driving forces of EDS were also studied. The results showed that van der Waals forces and other weak interactions were the main diving forces for EDS, and the structures of the aromatic acid based DESs did not change after EDS. The interaction energy between the aromatic acid based DESs and thiophene (TH), benzothiophene (BT), and dibenzothiophene (DBT) were calculated by DFT to understand the EDS order: TH<BT<DBT. Moreover, the optimal EDS conditions were studied. The amount of BT (500 ppm) was reduced to below 10 ppm under the optimal conditions of using triethylamine/o‐hydroxybenzoic acid ([TEA]/[OHBA]). The desulfurization efficiency of [TEA]/[OHBA] was stable after ten cycles, and the mechanical loss of [TEA]/[OHBA] could be ignored.
中文翻译：
芳酸基深共熔溶剂的形成及萃取脱硫机理：实验与理论研究
对芳香酸基深共熔溶剂（DESs）的形成和萃取脱硫（EDS）机理进行了实验研究，并通过量子化学计算进行了研究。研究了氢键和范德华力作为形成芳酸基DES的驱动力，方法如下：11 H NMR和FTIR光谱以及DFT计算。还研究了EDS的驱动力。结果表明，范德华力和其他弱相互作用是EDS的主要潜水力，而EDS后芳酸基DES的结构没有改变。通过DFT计算芳族酸基DES与噻吩（TH），苯并噻吩（BT）和二苯并噻吩（DBT）之间的相互作用能，以了解EDS顺序：TH <BT <DBT。此外，研究了最佳EDS条件。在使用三乙胺/邻羟基苯甲酸（[TEA] / [OHBA]）的最佳条件下，BT（500 ppm）的量减少到10 ppm以下。[TEA] / [OHBA]的脱硫效率在十个循环后是稳定的，[TEA] / [OHBA]的机械损失可以忽略不计。
更新日期：2018-07-18
中文翻译：
芳酸基深共熔溶剂的形成及萃取脱硫机理：实验与理论研究
对芳香酸基深共熔溶剂（DESs）的形成和萃取脱硫（EDS）机理进行了实验研究，并通过量子化学计算进行了研究。研究了氢键和范德华力作为形成芳酸基DES的驱动力，方法如下：11 H NMR和FTIR光谱以及DFT计算。还研究了EDS的驱动力。结果表明，范德华力和其他弱相互作用是EDS的主要潜水力，而EDS后芳酸基DES的结构没有改变。通过DFT计算芳族酸基DES与噻吩（TH），苯并噻吩（BT）和二苯并噻吩（DBT）之间的相互作用能，以了解EDS顺序：TH <BT <DBT。此外，研究了最佳EDS条件。在使用三乙胺/邻羟基苯甲酸（[TEA] / [OHBA]）的最佳条件下，BT（500 ppm）的量减少到10 ppm以下。[TEA] / [OHBA]的脱硫效率在十个循环后是稳定的，[TEA] / [OHBA]的机械损失可以忽略不计。
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