Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment

Yan, Fangyong; Mukherjee, Kallol; Maroncelli, Mark; Kim, Hyung J.

doi:10.1021/acs.jpcb.2c06326

Title: Infrared Spectroscopy of Li⁺ Solvation in EmimBF₄ and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment

Journal Article · Thu Nov 03 00:00:00 EDT 2022 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/acs.jpcb.2c06326· OSTI ID:1906123

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Carnegie Mellon Univ., Pittsburgh, PA (United States)
Pennsylvania State Univ., University Park, PA (United States)

Infrared (IR) spectra of solutions of the lithium salt LiBF₄ in the ionic liquid 1-ethyl-3-methylimidazolium tetrafluoroborate (EmimBF₄) and in the organic solvent propylene carbonate (PC) are studied via infrared spectroscopy and ab initio molecular dynamics (AIMD) simulations. The measurements show that the major effects of LiBF₄ in both solutions, compared to their neat counterparts, are the appearance of a new broad band in the 300-450 cm^-1 frequency region and a broadening of the IR structure in the 900-1200 cm^-1 region with the development of a new peak at 980 cm^-1. Computational analysis indicates that hindered translational motions of Li⁺ in its solvation cage are mainly responsible for the former, while the latter is due to Li⁺-induced structural changes and accompanying vibrational frequency shifts of constituent ions and molecules of the solutions. In addition, molecular motions in these and lower frequency regions are generally correlated, disclosing the collective nature of the vibrational dynamics, which involve multiple ions/molecules. Herein, detailed analysis of these features via AIMD simulations of the spectrum and its components arising from auto- and cross-correlations of motions of constituent molecular species, combined with generalized normal modes of the solutions and normal modes of small Li⁺-containing clusters, is presented. Furthermore, other minor spectral changes caused by the lithium salt as well as the interaction-induced effect on IR spectra are also discussed.

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0019200; AC02-05CH11231

OSTI ID:: 1906123

Journal Information:: Journal of Physical Chemistry. B, Vol. 126, Issue 46; Related Information: supporting information (https://pubs.acs.org/doi/suppl/10.1021/acs.jpcb.2c06326/suppl_file/jp2c06326_si_001.pdf); ISSN 1520-6106

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Infrared Spectroscopy of Li+ Solvation in EmimBF4 and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment

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Title: Infrared Spectroscopy of Li⁺ Solvation in EmimBF₄ and in Propylene Carbonate: Ab Initio Molecular Dynamics and Experiment