Modeling Carbon Dioxide Vibrational Frequencies in Ionic Liquids: III. Dynamics and Spectroscopy

The Journal of Physical Chemistry. B
Thomas BrinzerSteven A Corcelli

Abstract

In recent years, interest in carbon capture and sequestration has led to numerous investigations of the ability of ionic liquids to act as recyclable CO2-sorbent materials. Herein, we investigate the structure and dynamics of a model physisorbing ionic liquid, 1-butyl-3-methylimidazolium hexafluorophosphate ([C4C1Im][PF6]), from the perspective of CO2 using two-dimensional (2D) IR spectroscopy and molecular dynamics simulations. A direct comparison of experimentally measured and calculated 2D IR line shapes confirms the validity of the simulations and spectroscopic calculations. Taken together, the simulations and experiments reveal new insights into the interactions of a CO2 solute with the surrounding ionic liquid and how these interactions manifest in the 2D IR spectra. In particular, higher CO2 asymmetric stretch vibrational frequencies are associated with softer, less populated solvent cages and lower frequencies are associated with tighter, more highly populated solvent cages. The CO2 interacts most strongly with the anions, and these interactions persist for more than 1 ns. The second strongest interactions are with the imidazolium cation ring that last 100 ps, and the weakest interactions are with the cation butyl tail ...Continue Reading

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Citations

Nov 7, 2019·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Kaicong CaiHuiqiu Lin
Sep 22, 2020·The Journal of Physical Chemistry. B·C J Kelsheimer, Sean Garrett-Roe
May 1, 2020·Journal of the American Chemical Society·Boning WuMichael D Fayer
Aug 29, 2020·The Journal of Physical Chemistry. B·Takahiro Teramoto, Hiroshi Ohoyama
Sep 7, 2019·The Journal of Physical Chemistry. B·Danyal J FloisandSteven A Corcelli
Apr 5, 2019·The Journal of Physical Chemistry. B·Clyde A DalySteven A Corcelli
Aug 14, 2020·The Journal of Physical Chemistry. B·Anuj K PennathurJahan M Dawlaty
Nov 17, 2021·The Journal of Physical Chemistry. B·Kevin C Robben, Christopher M Cheatum

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