title: The electronic and topological properties of interactions between 1-butyl-3-methylimidazolium hexafluorophosphate/tetrafluoroborate and thiophene.
abstract: Density functional calculations have been performed to explore the interactions of thiophene and two ionic liquids of 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM]⁺[PF₆]⁻) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM]⁺[BF₄]⁻). The electronic properties and topological properties of [BMIM]⁺[PF₆]⁻-thiophene and [BMIM]⁺[BF₄]⁻-thiophene were analyzed. The calculated results reveal that the dominant interactions of C2--H2⋯F hydrogen bonds in [BMIM]⁺[PF₆]⁻ or [BMIM]⁺[BF₄]⁻ were not destroyed by the thiophene interactions with [BMIM]⁺[PF₆]⁻ and [BMIM]⁺[BF₄]⁻. The C--H ([BMIM]⁺⋯π (thiophene) hydrogen bonds and H(thiophene)⋯F([PF₆]⁻ or [BF₄]⁻ hydrogen bonds play crucial roles in the adsorption of thiophene on [BMIM]⁺[PF₆]⁻ and [BMIM]⁺[BF₄]⁻.
authors.affiliation: College of Science, China University of Petroleum-East China, Qingdao 266555, China. lvrq2000@163.com
authors.forename: Renqing
authors.initials: R
authors.lastname: Lü
authors.forename: Zhanqing
authors.initials: Z
authors.lastname: Qu
authors.forename: Hong
authors.initials: H
authors.lastname: Yu
authors.forename: Fang
authors.initials: F
authors.lastname: Wang
authors.forename: Shutao
authors.initials: S
authors.lastname: Wang
mesh_terms: D004583:Electrons; D006860:Hydrogen Bonding; D007093:Imidazoles / Q000737:chemistry*; D052578:Ionic Liquids / Q000737:chemistry; D013876:Thiophenes / Q000737:chemistry*
chemical_list: C412621:1-butyl-3-methylimidazolium hexafluorophosphate; C419324:1-butyl-3-methylimidazolium tetrafluoroborate; D007093:Imidazoles; D052578:Ionic Liquids; D013876:Thiophenes