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DOE OSTI · 2421026

Spectroscopic and Chemical Properties of Ionic Liquids: Computational Study

Kim, Hyung J.
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Abstract

A brief account is given of highlights of our computational efforts – often in collaboration with experimental groups – to understand spectroscopic and chemical properties of ionic liquids (ILs). Molecular dynamics, including their inhomogeneous character, responsible for key spectral features observed in dielectric absorption, infra-red (IR) and fluorescence correlation spectroscopy (FCS) measurements are elucidated. Mechanisms of chemical processes involving imidazolium-based ILs are illustrated for CO 2 capture and related reactions, transesterification of cellulose, and Au nanocluster-catalyzed Suzuki cross-coupling reaction with attention paid to differing roles of IL ions. A comparison with experiments is also made.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRYChemistryN-heterocyclic carbeneionic liquidsmolecular dynamicsreactionsspectroscopy

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Kim, Hyung J.. 2023-05-11. Spectroscopic and Chemical Properties of Ionic Liquids: Computational Study. https://doi.org/10.1002/tcr.202300075

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