Citation: LÜ Ren-qing, LIN Jin, QU Zhan-qing. Theoretical study on the interactions between dibenzothiophene/dibenzothiophene sulfone and ionic liquids[J]. Journal of Fuel Chemistry and Technology, ;2012, 40(12): 1444-1453. shu

Theoretical study on the interactions between dibenzothiophene/dibenzothiophene sulfone and ionic liquids

1.
1. College of Science, China University of Petroleum (East China), Qingdao 266580, China;

Received Date: 28 June 2012
Available Online: 17 September 2012

The interactions between sulfur-containing compounds of dibenzothiophene (DBT) and dibenzothiophene sulfone (DBTO₂) and ionic liquids of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM]⁺[PF₆]^-) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]⁺[BF₄]^-) were comparatively studied by using density functional theory. The most stable structures of [BMIM]⁺[PF₆]^-, [BMIM]⁺[PF₆]^--DBT, [BMIM]⁺[PF₆]^--DBTO₂, [BMIM]⁺[BF₄]^-, [BMIM]⁺[BF₄]^--DBT, and [BMIM]⁺[BF₄]^--DBTO₂ systems were obtained by natural bond orbitals (NBO) and atoms in molecules (AIM) analyses. The results indicated that DBT and [BMIM] rings of [BMIM]⁺[PF₆]^-/[BMIM]⁺[BF₄]^- are parallel to each other. There is a strong π-π interaction between them in terms of NBO and AIM analyses. The H1' and H9' involved F…H hydrogen bonding interactions may favor the formation of π-π stacking interactions. The DBTO₂ preferentially locates near the C2-H2 and methyl group of [BMIM]⁺ to form O…H interactions. The predicted geometries and interaction energies imply the preferential adsorption of DBTO₂ on [BMIM]⁺[PF₆]^-/[BMIM]⁺[BF₄]^-. The [BMIM]⁺[PF₆]^-/[BF₄]^- have better extracting ability to remove DBTO₂ than DBT, possibly due to the larger polarity of DBTO₂ and stronger interactions between [BMIM]⁺[PF₆]^-/[BF₄]^- and DBTO₂.
- density functional theory,
- dibenzothiophene,
- dibenzothiophene sulfone,
- ionic liquid
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