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Theoretical study on interactions between thiophene/dibenzothiophene/cyclohexane/toluene and 1-methyl-3-octylimidazolium tetrafluoroborate |
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| Authors: | Renqing Lü Jin Lin Zhanqing Qu |
| Institution: | 1. College of Science, China University of Petroleum (East China), Qingdao, 266580, Shandong, China 2. College of Chemical Engineering, China University of Petroleum (East China), Qingdao, 266580, Shandong, China 3. College of Petroleum Engineering, China University of Petroleum (East China), Qingdao, 266580, Shandong, China |
| Abstract: | It is critically important to understand the interactions between thiophene/dibenzothiophene/cyclohexane/toluene and 1-methyl-3-octylimidazolium tetrafluoroborate (C8MIM]+BF4]?) due to desulfurization by ionic liquids. In this work, the structures of thiophene, dibenzothiophene, cyclohexane, toluene, C8MIM]+BF4]?, C8MIM]+BF4]?-thiophene, C8MIM]+BF4]?-dibenzothiophene, C8MIM]+BF4]?-cyclohexane, and C8MIM]+BF4]?-toluene were optimized systematically at the GGA/PW91/DNP level, and the most stable geometries were performed by NBO and AIM analyses. It was found that BF4]? anion tends to locate near C2–H2 and four hydrogen bonds between C8MIM]+ and BF4]? form in C8MIM]+BF4]?. There exist hydrogen bonds and C–H···π interactions between C8MIM]+BF4]? and thiophene/cyclohexane/toluene, while the hydrogen bonding interactions, π···π and C–H···π interactions occur between C8MIM]+BF4]? and dibenzothiophene confirmed by NBO and AIM analyses. The interaction energies between C8MIM]+BF4]? and thiophene, dibenzothiophene, cyclohexane, toluene are 18.83, 20.93, 6.83, 12.99 kcal/mol, showing the preferential adsorption of dibenzothiophene and thiophene by ionic liquid, in agreement with the experimental results of dibenzothiophene and thiophene extraction by C8MIM]+BF4]?. |
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