title: Potential energy landscape of bis(fluorosulfonyl)amide.
abstract: The conformational landscape of the bis(fluorosulfonyl)amide, [FSI]-, anion was analyzed using data obtained from Raman spectroscopy, molecular dynamics (MD), and ab initio studies. The plotting of three-dimensional potential energy surfaces and the corresponding MD simulation conformer-population histograms show the existence of two stable isomers, C2 (trans) and C1 (cis) conformers, and confirm the nature of the anion as a flexible molecule capable of interconversion between conformers in the liquid state. In ionic liquids, the two [FSI]- conformers coexist in equilibrium, a result confirmed by the Raman data. The implications of the conformational behavior of the ion [FSI]- are discussed in terms of the solvation properties of the corresponding ionic liquids.
authors.affiliation: Centro de Química Estrutural, Instituto Superior Técnico, Lisboa, Portugal. jnlopes@ist.utl.pt
authors.forename: José N
authors.initials: JN
authors.lastname: Canongia Lopes
authors.forename: Karina
authors.initials: K
authors.lastname: Shimizu
authors.forename: Agílio A H
authors.initials: AA
authors.lastname: Pádua
authors.forename: Yasuhiro
authors.initials: Y
authors.lastname: Umebayashi
authors.forename: Shuhei
authors.initials: S
authors.lastname: Fukuda
authors.forename: Kenta
authors.initials: K
authors.lastname: Fujii
authors.forename: Shin-ichi
authors.initials: S
authors.lastname: Ishiguro