期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 59, 期 -, 页码 40-49出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2015.03.007
关键词
Fe-containing ionic liquids; Extractive desulfurization; Thiophene; Benzothiophene; Dibenzothiophene; Density functional theory
类别
资金
- National Natural Science Foundation of China [21266007, 21376109, 21406092]
- Natural Science Foundation of Jiangsu Province [BK20131207]
- China Postdoctoral Science Foundation [2014M551516]
- Postdoctoral Science Foundation of Jiangsu Province [1402096C]
- advanced talents of Jiangsu University [13JDG080]
In this work, interaction nature between a group of aromatic sulfur compounds and [BMIM](+)[FeCl4](-) have been investigated by density functional theory (DFT). A coordination structure is found to be critical to the mechanism of extractive desulfurization. Interaction energy and extractive selectivity follow the order: thiophene (TH) < dibenzothiophene (DBT) approximate to benzothiophene (BT). Alkylation of TH or BT (e.g. 3-methylthiophene, and 3-methylbenzothiophene) leads to a stronger interaction with ionic liquid, but steric hindrance effects of some alkylic derivatives (e.g. 2,7-dimethylbenzothiophene) lead to a weaker interaction with ionic liquid. The mechanism of extractive desulfurization is attributed to the charge transfer effect. During extractive desulfurization, electrons on aromatic sulfur compounds transfer into the Lewis part of ionic liquid, namely,[FeCl4](-). Furthermore, it is better to consider the Lewis acidity of Fe-containing ionic liquid by the whole unit (such as [FeCl4](-) and aromatic sulfur compounds (X)) rather than only Fe or S atom. (C) 2015 Elsevier Inc. All rights reserved.
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