Journal
JOURNAL OF MOLECULAR MODELING
Volume 23, Issue 2, Pages -Publisher
SPRINGER
DOI: 10.1007/s00894-017-3230-2
Keywords
Extraction/oxidation; Desulfurization; Imidazole acetate; Ionic liquid; DFT
Categories
Funding
- National Natural Science Foundation of China [21403038]
- Guangdong Provincial Natural Science Foundation [2015A030313892]
- Training Program for Outstanding Young Teachers in Colleges and Universities in Guangdong Province [YQ2015116]
- Students Innovation and Entrepreneurship Training Program in Guangdong University of Petrochemical Technology [201511656006]
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The dual role of the ionic liquid 1-butyl-3-methyl-imidazolium trifluoroacetic acid ([C(4)mim] TFA) as an extractant for thiophene (TH) and a catalyst for the oxidation of TH was explored at the molecular level by performing density functional theory (DFT) calculations. The calculated interaction energies demonstrated why [C(4)mim] TFA is a better extractant for thiophene sulfone (THO2) than for TH. Two pathways were proposed for the oxidation of TH to THO2 with [C(4)mim] TFA acting as a catalyst. In the dominant pathway, a peracid is formed which then oxidizes TH to the sulfoxide and sulfones. The presence of [C(4)mim] TFA was found to greatly reduce the barrier to the oxidative desulfurization (ODS) of TH using H2O2 as an oxidant.
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