Potential energy landscape of bis(fluorosulfonyl)amide.
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.
Canongia Lopes
José N
JN
Centro de Química Estrutural, Instituto Superior Técnico, Lisboa, Portugal. jnlopes@ist.utl.pt
Shimizu
Karina
K
Pádua
Agílio A H
AA
Umebayashi
Yasuhiro
Y
Fukuda
Shuhei
S
Fujii
Kenta
K
Ishiguro
Shin-ichi
S