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AbstractThe dual role of the ionic liquid 1-butyl-3-methyl-imidazolium trifluoroacetic acid ([C4mim]TFA) as an extractant for thiophene (TH) and a catalyst for the oxidation of TH was explored at the molecular… Click to show full abstract
AbstractThe dual role of the ionic liquid 1-butyl-3-methyl-imidazolium trifluoroacetic acid ([C4mim]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 [C4mim]TFA is a better extractant for thiophene sulfone (THO2) than for TH. Two pathways were proposed for the oxidation of TH to THO2 with [C4mim]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 [C4mim]TFA was found to greatly reduce the barrier to the oxidative desulfurization (ODS) of TH using H2O2 as an oxidant. Graphical AbstractPossible reaction mechanisms of TH with the aid of [C4mim]TFAᅟ
Journal Title: Journal of Molecular Modeling
Year Published: 2017
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