Infrared Spectroscopy of Li⁺ Solvation in Diglyme: Ab Initio Molecular Dynamics and Experiment.

ABSTRACT: Infrared (IR) spectra of solutions of the lithium salt LiBF₄ in diglyme, CH₃O(CH₂CH₂O)₂CH₃, are studied via IR spectroscopy and ab initio molecular dynamics (AIMD) simulations. Experiments show that the major effects of LiBF₄, compared to neat diglyme, are the appearance of a new broad band in the 250-500 cm^-1 frequency region and a broadening and intensity enhancement of the diglyme band in the 900-1150 cm^-1 region accompanied by a red-shift. Computational analysis indicates that hindered translational motions of Li⁺ in its solvation cage are mainly responsible for the new far-IR band, while the changes in the mid-IR are due to Li⁺-coordination-dependent B-F stretching

SUBMITTER: Yan F 

PROVIDER: S-EPMC10614183 | biostudies-literature | 2023 Oct

REPOSITORIES: biostudies-literature