Structural and Electronic Insights into 1-Ethyl-3-Methylimidazolium Bis(fluorosulfonyl)imide Ion Pair Conformers: Ab Initio DFT Study.

ABSTRACT: An understanding of the nature of molecular interactions among the ion pairs of 1-ethyl-3-methylimidazolium bis(fluorosulfonyl)imide [EMI[FSI]] can offer a starting point and significant insight into the more dynamic and multiple interactions within the bulk liquid state. In this context, close inspection of ion pair conformers can offer insight into the effects in bulk [EMI][FSI] liquid. The current work, therefore, gives a detailed analysis of the [EMI][FSI] ion pair conformers through analysis of the interaction energies, stabilization energies, and natural orbital of the ion pair conformers. The structures of the cations, anions, and cation-anion ion pairs of the conformers are optimized systematically by the ωB97X-D method with the DGDZVP basis sets, considering both the empirical dis

SUBMITTER: Wagaye AM 

PROVIDER: S-EPMC10975623 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature